 vasp.6.2.0 18Jan21 (build Feb 10 2021 15:28:22) gamma-only                     
  
 executed on             LinuxIFC date 2022.05.26  10:27:15
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORE=  12 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   NELECT = 852.0
   IBRION = 2
   NUPDOWN = -1
   ISPIN = 2
   NCORE = 12
   AEXX = 0.25
   ENCUT = 500
   POTIM = 0.2
   ICORELEVEL = 0
   LSUBROT = False
   ALGO = Normal
   ADDGRID = False
   EDIFF = 1e-05
   EDIFFG = -0.01
   HFSCREEN = 0.2
   ICHARG = 1
   ISIF = 2
   ISYM = 0
   ISMEAR = 0
   LASPH = True
   LHFCALC = True
   LORBIT = 11
   LREAL = Auto
   LVHAR = False
   LWAVE = False
   NEDOS = 2000
   NELM = 40
   NSW = 300
   PREC = Accurate
   PRECFOCK = Fast
   SIGMA = 0.05
   LCHARG = False

 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
 POTCAR:    PAW_PBE O 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Ti_sv 26Sep2005               
   SHA256 =  4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1 Ti_sv/POTCAR          
   COPYR  = (c) Copyright 26Sep2005 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Ti: 3p4s3d                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1588.0892 eV,  116.7213 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Ti_sv 26Sep2005                                                                 
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   47.880; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)                               
   ENMAX  =  274.610; ENMIN  =  205.957 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  482.848                                                                                
   RMAX   =    2.348    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.381    radius for radial grids                                                     
   RDEPT  =    1.930    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    8 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -4865.3608   2.0000                                                             
     2  0  0.50      -533.1368   2.0000                                                             
     2  1  1.50      -440.5031   6.0000                                                             
     3  0  0.50       -59.3186   2.0000                                                             
     4  0  0.50        -3.7291   1.0000                                                             
     3  1  1.50       -35.7012   6.0000                                                             
     3  2  2.50        -1.9157   3.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -59.3185931     23  1.800                                                                 
     0     -3.7290822     23  2.300                                                                 
     1    -35.7012045     23  2.300                                                                 
     1     -1.3605826     23  2.300                                                                 
     2     -1.9156920     23  2.300                                                                 
     2     -0.0236318     23  2.300                                                                 
     3     -1.3605826     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 11.38, 22.75] = [ 36.24,144.96] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    11.376    12.277    0.53E-04    0.25E-04    0.25E-07
   0      9    11.376    11.419    0.89E-04    0.67E-05    0.35E-07
   1      8    11.376     4.010    0.13E-03    0.11E-03    0.29E-07
   1      8    11.376     6.182    0.94E-04    0.19E-03    0.11E-06
   2      8    11.376    47.177    0.13E-03    0.88E-03    0.24E-06
   2      8    11.376    42.437    0.13E-03    0.86E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry 
 Optimized for a Real-space Cutoff    1.10 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.387    20.381    0.22E-03    0.48E-03    0.18E-06
   0      7    11.387    15.268    0.22E-03    0.52E-03    0.19E-06
   1      7    11.387     5.964    0.22E-03    0.73E-03    0.24E-06
   1      7    11.387     5.382    0.19E-03    0.60E-03    0.21E-06
  PAW_PBE Ti_sv 26Sep2005               :
 energy of atom  1       EATOM=-1588.0892
 kinetic energy error for atom=    0.0046 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0224 (will be added to EATOM!!)
 
 
 POSCAR: -40.0%__vac_1_Ti[0.         0.16666667 0
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.011  0.512  0.251-  47 1.91  64 1.92  37 2.04  70 2.05  55 2.09  11 2.80
   2  0.019  0.830  0.258-  56 1.69  65 1.74  47 1.91  71 2.10  38 2.30
   3  0.332  0.165  0.232-  48 1.68  39 1.78  49 1.93  66 2.04  57 2.22  12 2.86
   4  0.314  0.514  0.235-  64 1.64  50 1.70  40 1.71  58 1.95  49 2.03  67 2.29  14 2.63  28 2.88

   5  0.325  0.830  0.235-  41 1.63  65 1.88  50 2.04  68 2.08  48 2.30  14 2.67
   6  0.671  0.180  0.228-  52 1.54  66 1.95  42 1.96  51 2.02  60 2.05  69 2.10  16 2.60  15 2.83

   7  0.653  0.518  0.270-  67 1.66  53 1.66  61 1.84  43 2.04  70 2.15  31 2.78
   8  0.643  0.849  0.241-  68 1.64  51 1.81  44 2.01  62 2.06  53 2.16  71 2.25  15 2.92
   9  0.993  0.011  0.979-  36 1.75  99 1.78  96 1.82  90 1.96  38 2.17  45 2.43
  10  0.995  0.304  0.003-  36 1.61 100 2.13  91 2.13  97 2.13  46 2.16  37 2.23
  11  0.996  0.657  0.015-  98 1.72  47 1.76  37 1.81  38 1.89 101 1.99  92 2.35   1 2.80
  12  0.334  0.022  0.987- 102 1.70  39 1.87  90 1.90  93 1.93  48 2.00  41 2.32   3 2.86  18 2.89

  13  0.345  0.336  0.985-  94 1.70  39 1.88  91 1.93  40 2.13 103 2.14  49 2.42  22 2.64
  14  0.338  0.669  0.032-  50 1.59  40 1.78  41 1.84  92 1.87  95 2.16 104 2.28   4 2.63   5 2.67

  15  0.670  0.013  0.008-  42 1.69  51 1.86  96 1.97 105 1.98  93 2.05  44 2.07   6 2.83   8 2.92

  16  0.654  0.324  0.017-  42 1.85  52 1.90  94 1.93  97 1.95  43 2.17 106 2.34   6 2.60
  17  0.658  0.670  0.990-  95 1.62  44 1.86  43 1.91  98 2.14 107 2.14  53 2.29  23 2.84
  18  0.182  0.995  0.746-  81 1.95  83 1.98 102 2.00  99 2.13  90 2.22  72 2.34  12 2.89
  19  0.175  0.345  0.730-  82 1.70  73 1.87 103 1.87 100 2.01  81 2.09  91 2.17  28 2.71
  20  0.161  0.641  0.758-  82 1.78 104 1.84  92 1.86 101 1.93  74 2.03  83 2.12
  21  0.510  0.006  0.740-  84 1.70  75 1.78 105 1.94 102 1.95  93 1.95  86 2.23  30 2.69  32 2.80

  22  0.482  0.354  0.764- 103 1.66  85 1.67  94 1.84  76 1.97 106 2.14  84 2.35  13 2.64
  23  0.519  0.671  0.743- 107 1.56  86 1.60  77 1.71  95 2.05  85 2.10 104 2.33  17 2.84  32 2.91

  24  0.806  0.992  0.746- 105 1.63  89 1.80  87 1.98  96 2.05  78 2.05  99 2.23  35 2.68
  25  0.840  0.344  0.739-  79 1.79 100 1.97 106 1.98  97 2.00  87 2.10  88 2.12
  26  0.858  0.678  0.736-  88 1.69 101 1.73  89 1.92  80 1.95  98 2.37 107 2.38  35 2.64  34 2.91

  27  0.170  0.154  0.478-  72 1.63  57 1.88  63 2.10  54 2.14  81 2.16  73 2.24
  28  0.193  0.480  0.497-  73 1.68  82 1.93  58 1.94  74 1.98  64 2.02  55 2.19  19 2.71   4 2.88

  29  0.184  0.847  0.492-  59 1.87  72 1.93  65 1.99  56 2.01  83 2.09  74 2.32
  30  0.512  0.162  0.528-  84 1.74  75 1.78  76 1.88  60 2.09  57 2.11  66 2.29  21 2.69
  31  0.511  0.506  0.507-  61 1.75  85 1.88  58 1.92  77 1.93  67 1.97  76 2.13   7 2.78
  32  0.477  0.843  0.523-  59 1.50  75 1.90  86 1.97  77 2.05  62 2.23  68 2.29  21 2.80  23 2.91

  33  0.830  0.168  0.495-  60 1.76  78 1.80  54 1.91  69 1.92  87 1.96  79 2.10
  34  0.829  0.518  0.501-  80 1.77  70 1.78  61 1.95  55 2.00  79 2.01  88 2.25  26 2.91
  35  0.838  0.839  0.537-  89 1.66  80 1.93  78 1.98  62 2.16  56 2.22  71 2.34  26 2.64  24 2.68

  36  0.992  0.162  0.020-  10 1.61   9 1.75
  37  0.005  0.498  0.039-  11 1.81   1 2.04  10 2.23
  38  0.002  0.823  0.019-  11 1.89   9 2.17   2 2.30
  39  0.332  0.179  0.047-   3 1.78  12 1.87  13 1.88
  40  0.325  0.513  0.057-   4 1.71  14 1.78  13 2.13
  41  0.326  0.829  0.065-   5 1.63  14 1.84  12 2.32
  42  0.668  0.161  0.025-  15 1.69  16 1.85   6 1.96
  43  0.668  0.512  0.058-  17 1.91   7 2.04  16 2.17
  44  0.659  0.831  0.033-  17 1.86   8 2.01  15 2.07
  45  0.000  0.067  0.224-  63 1.68   9 2.43
  46  0.000  0.267  0.224-  63 1.68  10 2.16
  47  0.988  0.673  0.197-  11 1.76   2 1.91   1 1.91
  48  0.367  0.025  0.192-   3 1.68  12 2.00   5 2.30
  49  0.323  0.335  0.237-   3 1.93   4 2.03  13 2.42
  50  0.355  0.655  0.196-  14 1.59   4 1.70   5 2.04
  51  0.676  0.002  0.202-   8 1.81  15 1.86   6 2.02
  52  0.699  0.311  0.207-   6 1.54  16 1.90
  53  0.663  0.660  0.229-   7 1.66   8 2.16  17 2.29
  54  0.988  0.182  0.426-  33 1.91  63 1.93  27 2.14
  55  0.004  0.512  0.469-  34 2.00   1 2.09  28 2.19
  56  0.014  0.844  0.434-   2 1.69  29 2.01  35 2.22
  57  0.334  0.175  0.463-  27 1.88  30 2.11   3 2.22
  58  0.354  0.502  0.432-  31 1.92  28 1.94   4 1.95
  59  0.349  0.829  0.489-  32 1.50  29 1.87
  60  0.681  0.166  0.441-  33 1.76   6 2.05  30 2.09
  61  0.661  0.501  0.461-  31 1.75   7 1.84  34 1.95
  62  0.663  0.817  0.451-   8 2.06  35 2.16  32 2.23
  63  0.100  0.167  0.276-  46 1.68  45 1.68  54 1.93  27 2.10
  64  0.177  0.500  0.288-   4 1.64   1 1.92  28 2.02
  65  0.168  0.806  0.291-   2 1.74   5 1.88  29 1.99
  66  0.506  0.168  0.289-   6 1.95   3 2.04  30 2.29
  67  0.509  0.514  0.301-   7 1.66  31 1.97   4 2.29
  68  0.503  0.841  0.287-   8 1.64   5 2.08  32 2.29
  69  0.845  0.152  0.296-  33 1.92   6 2.10
  70  0.838  0.504  0.316-  34 1.78   1 2.05   7 2.15
  71  0.836  0.847  0.293-   2 2.10   8 2.25  35 2.34
  72  0.152  0.014  0.506-  27 1.63  29 1.93  18 2.34
  73  0.147  0.344  0.538-  28 1.68  19 1.87  27 2.24
  74  0.168  0.648  0.547-  28 1.98  20 2.03  29 2.32
  75  0.499  0.007  0.555-  21 1.78  30 1.78  32 1.90
  76  0.497  0.325  0.562-  30 1.88  22 1.97  31 2.13
  77  0.518  0.670  0.564-  23 1.71  31 1.93  32 2.05
  78  0.830  0.013  0.535-  33 1.80  35 1.98  24 2.05
  79  0.817  0.347  0.554-  25 1.79  34 2.01  33 2.10
  80  0.857  0.670  0.532-  34 1.77  35 1.93  26 1.95
  81  0.166  0.162  0.703-  18 1.95  19 2.09  27 2.16
  82  0.172  0.493  0.697-  19 1.70  20 1.78  28 1.93
  83  0.177  0.823  0.709-  18 1.98  29 2.09  20 2.12
  84  0.494  0.152  0.708-  21 1.70  30 1.74  22 2.35
  85  0.493  0.491  0.701-  22 1.67  31 1.88  23 2.10
  86  0.526  0.810  0.717-  23 1.60  32 1.97  21 2.23
  87  0.826  0.162  0.699-  33 1.96  24 1.98  25 2.10
  88  0.834  0.531  0.735-  26 1.69  25 2.12  34 2.25
  89  0.804  0.838  0.706-  35 1.66  24 1.80  26 1.92
  90  0.166  0.017  0.975-  12 1.90   9 1.96  18 2.22
  91  0.178  0.316  0.954-  13 1.93  10 2.13  19 2.17
  92  0.193  0.684  0.942-  20 1.86  14 1.87  11 2.35
  93  0.498  0.999  0.943-  12 1.93  21 1.95  15 2.05
  94  0.492  0.337  0.954-  13 1.70  22 1.84  16 1.93
  95  0.518  0.658  0.956-  17 1.62  23 2.05  14 2.16
  96  0.836  0.983  0.957-   9 1.82  15 1.97  24 2.05
  97  0.814  0.322  0.943-  16 1.95  25 2.00  10 2.13
  98  0.847  0.663  0.982-  11 1.72  17 2.14  26 2.37
  99  0.999  0.986  0.796-   9 1.78  18 2.13  24 2.23
 100  0.007  0.312  0.782-  25 1.97  19 2.01  10 2.13
 101  0.997  0.656  0.807-  26 1.73  20 1.93  11 1.99
 102  0.349  0.999  0.812-  12 1.70  21 1.95  18 2.00
 103  0.337  0.330  0.762-  22 1.66  19 1.87  13 2.14
 104  0.318  0.670  0.795-  20 1.84  14 2.28  23 2.33
 105  0.673  0.018  0.801-  24 1.63  21 1.94  15 1.98
 106  0.669  0.325  0.773-  25 1.98  22 2.14  16 2.34
 107  0.653  0.645  0.769-  23 1.56  17 2.14  26 2.38
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    1227.8270

  direct lattice vectors                    reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707

  position of ions in fractional coordinates (direct lattice)
     0.010880000  0.511686000  0.251120000
     0.018830000  0.830369000  0.258215000
     0.332328000  0.165330000  0.232065000
     0.314059000  0.513906000  0.235025000
     0.325398000  0.829597000  0.235055000
     0.670570000  0.179586000  0.227889000
     0.652913000  0.517841000  0.270333000
     0.642509000  0.849212000  0.240775000
     0.992666000  0.011482000  0.979484000
     0.994750000  0.303735000  0.003304000
     0.996469000  0.656639000  0.014717000
     0.333737000  0.022231000  0.986508000
     0.344743000  0.336277000  0.985477000
     0.338246000  0.668502000  0.032359000
     0.670106000  0.012600000  0.007536000
     0.653797000  0.323645000  0.017287000
     0.658092000  0.670390000  0.990299000
     0.181812000  0.994652000  0.746048000
     0.175194000  0.345370000  0.730345000
     0.161189000  0.641047000  0.758287000
     0.509919000  0.005726000  0.739766000
     0.481851000  0.354381000  0.763518000
     0.518885000  0.670949000  0.743351000
     0.806487000  0.992497000  0.746136000
     0.840104000  0.344066000  0.738674000
     0.858087000  0.678291000  0.735605000
     0.170364000  0.154468000  0.477800000
     0.192874000  0.479954000  0.496770000
     0.184428000  0.846978000  0.492244000
     0.512110000  0.162085000  0.528081000
     0.511084000  0.506432000  0.506920000
     0.477127000  0.842752000  0.523330000
     0.829941000  0.168279000  0.494865000
     0.829003000  0.517889000  0.500992000
     0.837658000  0.838781000  0.537099000
     0.991600000  0.162016000  0.020220000
     0.004563000  0.498331000  0.038852000
     0.002348000  0.823230000  0.019323000
     0.332032000  0.179275000  0.047319000
     0.325194000  0.513426000  0.057227000
     0.325658000  0.828606000  0.064892000
     0.668153000  0.160916000  0.024715000
     0.668312000  0.511729000  0.058494000
     0.659164000  0.830913000  0.032862000
     0.000000000  0.066666000  0.224246000
     0.000000000  0.266667000  0.224246000
     0.988365000  0.672872000  0.197207000
     0.367460000  0.024842000  0.191742000
     0.323373000  0.335212000  0.236976000
     0.354899000  0.654813000  0.195938000
     0.676114000  0.002288000  0.201620000
     0.699395000  0.311391000  0.207107000
     0.662620000  0.659764000  0.229095000
     0.988092000  0.181574000  0.426428000
     0.003685000  0.512223000  0.469035000
     0.013693000  0.843655000  0.434221000
     0.334448000  0.175492000  0.463423000
     0.354155000  0.501836000  0.432330000
     0.348974000  0.829085000  0.488843000
     0.681138000  0.166246000  0.440905000
     0.660613000  0.501020000  0.461114000
     0.662787000  0.816973000  0.450707000
     0.100001000  0.166667000  0.275754000
     0.177322000  0.500003000  0.288302000
     0.167908000  0.806224000  0.290690000
     0.506310000  0.167762000  0.288986000
     0.508906000  0.513999000  0.301095000
     0.503109000  0.840549000  0.286762000
     0.844933000  0.152338000  0.295738000
     0.838034000  0.504407000  0.316017000
     0.836393000  0.846984000  0.293497000
     0.152089000  0.013710000  0.505777000
     0.146599000  0.343812000  0.538358000
     0.168426000  0.647622000  0.547019000
     0.498629000  0.007098000  0.554840000
     0.496684000  0.325052000  0.561853000
     0.517650000  0.669680000  0.564382000
     0.829527000  0.013219000  0.534954000
     0.817242000  0.346516000  0.553800000
     0.857360000  0.669690000  0.532435000
     0.165652000  0.162291000  0.703096000
     0.172116000  0.493101000  0.696535000
     0.176578000  0.822589000  0.708561000
     0.493828000  0.152337000  0.707946000
     0.492729000  0.491220000  0.700918000
     0.525966000  0.810203000  0.716592000
     0.826112000  0.162063000  0.699254000
     0.833504000  0.530824000  0.735355000
     0.804375000  0.837526000  0.705771000
     0.165958000  0.016634000  0.975116000
     0.177886000  0.315922000  0.953865000
     0.192966000  0.684322000  0.941980000
     0.498383000  0.998576000  0.942809000
     0.492349000  0.337061000  0.954299000
     0.518045000  0.658461000  0.956480000
     0.835905000  0.983390000  0.957228000
     0.814320000  0.322155000  0.943076000
     0.846896000  0.663068000  0.982221000
     0.999154000  0.985746000  0.796142000
     0.006776000  0.311967000  0.782047000
     0.996893000  0.656003000  0.807156000
     0.349264000  0.998800000  0.812390000
     0.337255000  0.329689000  0.762319000
     0.317776000  0.670228000  0.795364000
     0.672644000  0.018125000  0.800979000
     0.668741000  0.324764000  0.773299000
     0.652778000  0.645368000  0.768815000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Kpoints from doped.vasp_gam_files       

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.088328002  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.088328002  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.104391707     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.088328002  0.088328002  0.104391707

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    568
   number of dos      NEDOS =   2000   number of ions     NIONS =    107
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 493920
   max r-space proj   IRMAX =   3516   max aug-charges    IRDMAX=  15816
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   70
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  140
   support grid    NGXF=   168 NGYF=  168 NGZF=  140
   ions per type =              35  72
   NGX,Y,Z   is equivalent  to a cutoff of  12.33, 12.33, 12.15 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.67, 24.67, 24.30 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  -40.0%__vac_1_Ti[0.         0.16666667 0

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.  20.64 20.64 17.47*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     40;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.31E+47 mass=  -0.293E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  47.88 16.00
  Ionic Valenz
   ZVAL   =  12.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     852.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      1    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.44E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.48        77.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.449358  2.738889 28.580918  2.100638
  Thomas-Fermi vector in A             =   2.567094
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC
 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 Kerker-like  mixing scheme
 using additional bands          142
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 
 k-points in units of 2pi/SCALE and weight: Kpoints from doped.vasp_gam_files       
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Kpoints from doped.vasp_gam_files       
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.01088000  0.51168600  0.25112000
   0.01883000  0.83036900  0.25821500
   0.33232800  0.16533000  0.23206500
   0.31405900  0.51390600  0.23502500
   0.32539800  0.82959700  0.23505500
   0.67057000  0.17958600  0.22788900
   0.65291300  0.51784100  0.27033300
   0.64250900  0.84921200  0.24077500
   0.99266600  0.01148200  0.97948400
   0.99475000  0.30373500  0.00330400
   0.99646900  0.65663900  0.01471700
   0.33373700  0.02223100  0.98650800
   0.34474300  0.33627700  0.98547700
   0.33824600  0.66850200  0.03235900
   0.67010600  0.01260000  0.00753600
   0.65379700  0.32364500  0.01728700
   0.65809200  0.67039000  0.99029900
   0.18181200  0.99465200  0.74604800
   0.17519400  0.34537000  0.73034500
   0.16118900  0.64104700  0.75828700
   0.50991900  0.00572600  0.73976600
   0.48185100  0.35438100  0.76351800
   0.51888500  0.67094900  0.74335100
   0.80648700  0.99249700  0.74613600
   0.84010400  0.34406600  0.73867400
   0.85808700  0.67829100  0.73560500
   0.17036400  0.15446800  0.47780000
   0.19287400  0.47995400  0.49677000
   0.18442800  0.84697800  0.49224400
   0.51211000  0.16208500  0.52808100
   0.51108400  0.50643200  0.50692000
   0.47712700  0.84275200  0.52333000
   0.82994100  0.16827900  0.49486500
   0.82900300  0.51788900  0.50099200
   0.83765800  0.83878100  0.53709900
   0.99160000  0.16201600  0.02022000
   0.00456300  0.49833100  0.03885200
   0.00234800  0.82323000  0.01932300
   0.33203200  0.17927500  0.04731900
   0.32519400  0.51342600  0.05722700
   0.32565800  0.82860600  0.06489200
   0.66815300  0.16091600  0.02471500
   0.66831200  0.51172900  0.05849400
   0.65916400  0.83091300  0.03286200
   0.00000000  0.06666600  0.22424600
   0.00000000  0.26666700  0.22424600
   0.98836500  0.67287200  0.19720700
   0.36746000  0.02484200  0.19174200
   0.32337300  0.33521200  0.23697600
   0.35489900  0.65481300  0.19593800
   0.67611400  0.00228800  0.20162000
   0.69939500  0.31139100  0.20710700
   0.66262000  0.65976400  0.22909500
   0.98809200  0.18157400  0.42642800
   0.00368500  0.51222300  0.46903500
   0.01369300  0.84365500  0.43422100
   0.33444800  0.17549200  0.46342300
   0.35415500  0.50183600  0.43233000
   0.34897400  0.82908500  0.48884300
   0.68113800  0.16624600  0.44090500
   0.66061300  0.50102000  0.46111400
   0.66278700  0.81697300  0.45070700
   0.10000100  0.16666700  0.27575400
   0.17732200  0.50000300  0.28830200
   0.16790800  0.80622400  0.29069000
   0.50631000  0.16776200  0.28898600
   0.50890600  0.51399900  0.30109500
   0.50310900  0.84054900  0.28676200
   0.84493300  0.15233800  0.29573800
   0.83803400  0.50440700  0.31601700
   0.83639300  0.84698400  0.29349700
   0.15208900  0.01371000  0.50577700
   0.14659900  0.34381200  0.53835800
   0.16842600  0.64762200  0.54701900
   0.49862900  0.00709800  0.55484000
   0.49668400  0.32505200  0.56185300
   0.51765000  0.66968000  0.56438200
   0.82952700  0.01321900  0.53495400
   0.81724200  0.34651600  0.55380000
   0.85736000  0.66969000  0.53243500
   0.16565200  0.16229100  0.70309600
   0.17211600  0.49310100  0.69653500
   0.17657800  0.82258900  0.70856100
   0.49382800  0.15233700  0.70794600
   0.49272900  0.49122000  0.70091800
   0.52596600  0.81020300  0.71659200
   0.82611200  0.16206300  0.69925400
   0.83350400  0.53082400  0.73535500
   0.80437500  0.83752600  0.70577100
   0.16595800  0.01663400  0.97511600
   0.17788600  0.31592200  0.95386500
   0.19296600  0.68432200  0.94198000
   0.49838300  0.99857600  0.94280900
   0.49234900  0.33706100  0.95429900
   0.51804500  0.65846100  0.95648000
   0.83590500  0.98339000  0.95722800
   0.81432000  0.32215500  0.94307600
   0.84689600  0.66306800  0.98222100
   0.99915400  0.98574600  0.79614200
   0.00677600  0.31196700  0.78204700
   0.99689300  0.65600300  0.80715600
   0.34926400  0.99880000  0.81239000
   0.33725500  0.32968900  0.76231900
   0.31777600  0.67022800  0.79536400
   0.67264400  0.01812500  0.80097900
   0.66874100  0.32476400  0.77329900
   0.65277800  0.64536800  0.76881500
 
 position of ions in cartesian coordinates  (Angst):
   0.12317725  5.79302132  2.40555507
   0.21318268  9.40097115  2.47352024
   3.76243085  1.87177334  2.22302141
   3.55559950  5.81815492  2.25137616
   3.68397328  9.39223100  2.25166354
   7.59181668  2.03317176  2.18301824
   7.39191405  5.86270478  2.58960226
   7.27412581  9.61430101  2.30645716
  11.23840657  0.12999275  9.38277598
  11.26200045  3.43871697  0.03165002
  11.28146200  7.43409773  0.14097863
   3.77838275  0.25168689  9.45006102
   3.90298650  3.80713921  9.44018475
   3.82943112  7.56840395  0.30997673
   7.58656353  0.14265012  0.07218964
   7.40192220  3.66412680  0.16559745
   7.45054778  7.58977882  9.48637616
   2.05837329 11.26089095  7.14662134
   1.98344801  3.91008504  6.99619751
   1.82489127  7.25757387  7.26386245
   5.77301634  0.06482655  7.08644414
   5.45524622  4.01210252  7.31397179
   5.87452436  7.59610750  7.12078595
   9.13059257 11.23649325  7.14746432
   9.51118535  3.89532189  7.07598354
   9.71477877  7.67922950  7.04658465
   1.92876546  1.74879988  4.57699193
   2.18361103  5.43376945  4.75871134
   2.08799017  9.58900891  4.71535541
   5.79782161  1.83503528  5.05864896
   5.78620582  5.73353849  4.85594129
   5.40176375  9.54116452  5.01313769
   9.39612558  1.90516027  4.74046277
   9.38550607  5.86324820  4.79915517
   9.48349311  9.49620709  5.14503514
  11.22633792  1.83425410  0.19369355
   0.05165972  5.64182352  0.37217516
   0.02658274  9.32014740  0.18510091
   3.75907970  2.02965080  0.45328313
   3.68166371  5.81272063  0.54819489
   3.68691686  9.38101146  0.62162026
   7.56445276  1.82180052  0.23675252
   7.56625287  5.79350815  0.56033187
   7.46268436  9.40713001  0.31479512
   0.00000000  0.75475499  2.14812083
   0.00000000  3.01905391  2.14812083
  11.18971307  7.61787863  1.88910600
   4.16017561  0.28124716  1.83675510
   3.66104737  3.79508187  2.27006538
   4.01796702  7.41342478  1.87694986
   7.65458273  0.02590345  1.93137947
   7.91815713  3.52539390  1.98394112
   7.50181125  7.46947722  2.19457088
  11.18662232  2.05567878  4.08488387
   0.04171950  5.79910094  4.49302932
   0.15502445  9.55138778  4.15953540
   3.78643230  1.98682180  4.43927026
   4.00954387  5.68150516  4.14142093
   3.95088750  9.38643442  4.68277619
   7.71146164  1.88214378  4.22356347
   7.47908912  5.67226687  4.41715165
   7.50370193  9.24930917  4.31745982
   1.13215512  1.88691011  2.64153167
   2.00754003  5.66075296  2.76173279
   1.90096001  9.12761503  2.78460817
   5.73215727  1.89930708  2.76828503
   5.76154773  5.81920781  2.88428084
   5.69591735  9.51622339  2.74698066
   9.56585657  1.72468522  2.83296450
   9.48774997  5.71061258  3.02722323
   9.46917149  9.58907684  2.81149728
   1.72186618  0.15521691  4.84499214
   1.65971149  3.89244624  5.15709548
   1.90682452  7.33201232  5.24006184
   5.64519731  0.08035957  5.31498159
   5.62317711  3.68005606  5.38216125
   5.86054238  7.58174060  5.40638731
   9.39143850  0.14965809  5.12448753
   9.25235463  3.92305941  5.30501911
   9.70654808  7.58185381  5.10035726
   1.87541885  1.83736749  6.73517103
   1.94860062  5.58261240  6.67232121
   1.99911688  9.31289036  6.78752193
   5.59084308  1.72467390  6.78163066
   5.57840082  5.56131677  6.71430730
   5.95469146  9.17266303  6.86445333
   9.35277579  1.83478621  6.69836734
   9.43646386  6.00969100  7.04418983
   9.10668169  9.48199868  6.76079567
   1.87888321  0.18832080  9.34093357
   2.01392532  3.57669134  9.13736376
   2.18465261  7.74750910  9.02351372
   5.64241223 11.30531627  9.03145497
   5.57409868  3.81601521  9.14152118
   5.86501435  7.45472539  9.16241365
   9.46364663 11.13338891  9.16957897
   9.21927339  3.64725786  9.03401264
   9.58808056  7.50688325  9.40899454
  11.31186006 11.16006222  7.62648704
   0.07671406  3.53191505  7.49146674
  11.28626229  7.42689729  7.73199351
   3.95417072 11.30785227  7.78213159
   3.81821157  3.73255357  7.30248621
   3.59768128  7.58794475  7.61903434
   7.61529734  0.20520106  7.67282214
   7.57110977  3.67679549  7.40766698
   7.39038565  7.30649380  7.36471337
 


--------------------------------------------------------------------------------------------------------


 use parallel FFT for orbitals z direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   15538

 maximum and minimum number of plane-waves per node :      1299     1290

 maximum number of plane-waves:     15538
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   20   IZMAX=   17
   IXMIN=  -20   IYMIN=  -20   IZMIN=    0


 real space projection operators:
  total allocation   :      26279.88 KBytes
  max/ min on nodes  :       2207.06       2163.12


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 42; NGY = 42; NGZ = 36

 use parallel FFT for orbitals z direction half grid
 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.404 (default was   1.040)
       energy cutoff for augmentation   2000.0
 for species   2 augmentation radius   0.974 (default was   0.722)
       energy cutoff for augmentation   2000.0

 real space projection operators:
  total allocation   :       5104.60 KBytes
  max/ min on nodes  :        508.46        353.20

 Maximum index for augmentation-charges in exchange           88
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    54847. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3336. kBytes
   fftplans  :       4176. kBytes
   grid      :      10924. kBytes
   one-center:        139. kBytes
   HF        :        129. kBytes
   wavefun   :       6143. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     852.0000000 magnetization     107.0000000
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          319
 Maximum index for augmentation-charges          741 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.166
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0059: real time    0.0067


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1395: real time    0.1490
    SETDIJ:  cpu time    1.1340: real time    1.1599
     EDDAV:  cpu time    3.4041: real time    3.5304
       DOS:  cpu time    0.0016: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    4.6791: real time    4.8621

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.5579793E+04  (-0.4457861E+05)
 number of electron     852.0000000 magnetization     107.0000000
 augmentation part      852.0000000 magnetization     107.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -27017.00185082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4187.79362387
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.02147753
  eigenvalues    EBANDS =      5204.48776167
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5579.79279717 eV

  energy without entropy =     5579.81427470  energy(sigma->0) =     5579.80353594
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    3.1133: real time    3.1165
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    3.1146: real time    3.1178

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1352459E+05  (-0.1262783E+05)
 number of electron     852.0000000 magnetization     107.0000000
 augmentation part      852.0000000 magnetization     107.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -27017.00185082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4187.79362387
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.06073882
  eigenvalues    EBANDS =     -8320.06044358
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -7944.79466937 eV

  energy without entropy =    -7944.73393055  energy(sigma->0) =    -7944.76429996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    4.0875: real time    4.1326
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    4.0885: real time    4.1335

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.3538313E+04  (-0.3133168E+04)
 number of electron     852.0000000 magnetization     107.0000000
 augmentation part      852.0000000 magnetization     107.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -27017.00185082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4187.79362387
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -11858.43427389
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -11483.10776086 eV

  energy without entropy =   -11483.10776086  energy(sigma->0) =   -11483.10776086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    4.5568: real time    4.6298
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    4.5578: real time    4.6308

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.5248207E+03  (-0.5173057E+03)
 number of electron     852.0000000 magnetization     107.0000000
 augmentation part      852.0000000 magnetization     107.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -27017.00185082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4187.79362387
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -12383.25501907
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -12007.92850604 eV

  energy without entropy =   -12007.92850604  energy(sigma->0) =   -12007.92850604
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3292: real time    0.3351
    SETDIJ:  cpu time    2.4765: real time    2.4944
     EDDAV:  cpu time   59.4870: real time   60.9536
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1282
    MIXING:  cpu time    0.0016: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   62.4188: real time   63.9142

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.1055521E+05  (-0.6032338E+02)
 number of electron     852.0000035 magnetization     -64.1999998
 augmentation part      180.5300459 magnetization     -62.4265747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -27017.00185082
  -exchange      EXHF   =      2839.74028923
  -V(xc)+E(xc)   XCENC  =      3211.07682862
  PAW double counting   =     70127.56999854   -69300.85043676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13693.69798100
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1452.71721864 eV

  energy without entropy =    -1452.71721864  energy(sigma->0) =    -1452.71721864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3327: real time    0.3383
    SETDIJ:  cpu time    2.4428: real time    2.4523
     EDDAV:  cpu time   59.7976: real time   60.2816
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.1272: real time    0.1272
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.7033: real time   63.2024

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.4425425E+03  (-0.1327874E+03)
 number of electron     852.0000054 magnetization      35.2809993
 augmentation part      178.6688425 magnetization      37.0881889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26970.91905754
  -exchange      EXHF   =      2854.51544546
  -V(xc)+E(xc)   XCENC  =      3244.93191354
  PAW double counting   =     84709.85579634   -84039.03901380
  entropy T*S    EENTRO =        -0.01716706
  eigenvalues    EBANDS =    -13189.94853292
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1010.17468243 eV

  energy without entropy =    -1010.15751538  energy(sigma->0) =    -1010.16609890
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3624: real time    0.3650
    SETDIJ:  cpu time    2.4433: real time    2.4530
     EDDAV:  cpu time   59.5232: real time   60.1783
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1249: real time    0.1255
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4562: real time   63.1241

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.1069421E+03  (-0.3993242E+02)
 number of electron     852.0000064 magnetization     -24.3685994
 augmentation part      169.2195314 magnetization     -22.5657486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26905.41864571
  -exchange      EXHF   =      2680.13650630
  -V(xc)+E(xc)   XCENC  =      3234.97702653
  PAW double counting   =     94889.66952069   -94228.79608873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13168.13105237
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1117.11679974 eV

  energy without entropy =    -1117.11679974  energy(sigma->0) =    -1117.11679974
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3403: real time    0.3449
    SETDIJ:  cpu time    2.4519: real time    2.4644
     EDDAV:  cpu time   60.0806: real time   60.6266
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1235
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.9982: real time   63.5618

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1052517E+02  (-0.9637251E+01)
 number of electron     852.0000070 magnetization      11.4211598
 augmentation part      163.2325352 magnetization      13.0360173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26847.43641316
  -exchange      EXHF   =      2612.57680466
  -V(xc)+E(xc)   XCENC  =      3221.58073221
  PAW double counting   =    101857.97420696  -101081.53763468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13250.19526147
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1106.59163193 eV

  energy without entropy =    -1106.59163193  energy(sigma->0) =    -1106.59163193
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3361: real time    0.3443
    SETDIJ:  cpu time    2.4420: real time    2.4549
     EDDAV:  cpu time   60.1007: real time   60.8760
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1189: real time    0.1194
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.9999: real time   63.7967

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.3167424E+01  (-0.1277738E+01)
 number of electron     852.0000074 magnetization     -10.0526957
 augmentation part      164.0592164 magnetization      -8.6165635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26788.15159138
  -exchange      EXHF   =      2658.94023123
  -V(xc)+E(xc)   XCENC  =      3219.64866424
  PAW double counting   =    107233.82806521  -106376.30586493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13438.16449421
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1109.75905628 eV

  energy without entropy =    -1109.75905628  energy(sigma->0) =    -1109.75905628
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3374: real time    0.3393
    SETDIJ:  cpu time    2.4119: real time    2.4543
     EDDAV:  cpu time   60.2840: real time   60.9809
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1213
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.1569: real time   63.8980

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.6690809E-01  (-0.4475297E+00)
 number of electron     852.0000076 magnetization       2.8316176
 augmentation part      164.5283858 magnetization       4.2865114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26806.93504339
  -exchange      EXHF   =      2667.79231779
  -V(xc)+E(xc)   XCENC  =      3221.66596848
  PAW double counting   =    110382.76925262  -109478.27279969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13477.29159374
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1109.82596437 eV

  energy without entropy =    -1109.82596437  energy(sigma->0) =    -1109.82596437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3213
    SETDIJ:  cpu time    2.4574: real time    2.4706
     EDDAV:  cpu time   59.9804: real time   60.3731
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1246: real time    0.1246
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.8836: real time   63.2919

 eigenvalue-minimisations  :  3296
 total energy-change (2. order) :-0.2181762E+00  (-0.1223183E+00)
 number of electron     852.0000077 magnetization      -4.8989704
 augmentation part      164.0272084 magnetization      -3.5377662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26861.46547483
  -exchange      EXHF   =      2660.48209624
  -V(xc)+E(xc)   XCENC  =      3223.11616507
  PAW double counting   =    112139.99763495  -111197.54695001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13455.07354551
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.04414054 eV

  energy without entropy =    -1110.04414054  energy(sigma->0) =    -1110.04414054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3790: real time    0.3838
    SETDIJ:  cpu time    2.4354: real time    2.4473
     EDDAV:  cpu time   58.4668: real time   59.6539
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1289: real time    0.1302
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.4130: real time   62.6182

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1248068E+00  (-0.3789796E-01)
 number of electron     852.0000078 magnetization      -0.2606176
 augmentation part      163.8454424 magnetization       1.1260015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26896.18420565
  -exchange      EXHF   =      2661.16083280
  -V(xc)+E(xc)   XCENC  =      3224.23118863
  PAW double counting   =    113251.85389069  -112282.58185701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13449.09473030
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.16894729 eV

  energy without entropy =    -1110.16894729  energy(sigma->0) =    -1110.16894729
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3244: real time    0.3293
    SETDIJ:  cpu time    2.4200: real time    2.4371
     EDDAV:  cpu time   58.8238: real time   60.5406
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1205
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.6907: real time   63.4300

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.3184668E-01  (-0.1228876E-01)
 number of electron     852.0000078 magnetization      -3.0436292
 augmentation part      163.8670070 magnetization      -1.6868672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26915.29719562
  -exchange      EXHF   =      2662.32917188
  -V(xc)+E(xc)   XCENC  =      3225.03278762
  PAW double counting   =    113955.49942871  -112969.84059578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13448.37032434
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.20079397 eV

  energy without entropy =    -1110.20079397  energy(sigma->0) =    -1110.20079397
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3322: real time    0.3359
    SETDIJ:  cpu time    2.4287: real time    2.4482
     EDDAV:  cpu time   59.2768: real time   59.8298
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1404: real time    0.1426
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.1807: real time   62.7590

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1905423E-01  (-0.4042038E-02)
 number of electron     852.0000078 magnetization      -1.3738222
 augmentation part      163.8385676 magnetization      -0.0086639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26928.65765655
  -exchange      EXHF   =      2661.81683026
  -V(xc)+E(xc)   XCENC  =      3225.53344974
  PAW double counting   =    114364.87310636  -113368.93850850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13445.29300306
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.21984820 eV

  energy without entropy =    -1110.21984820  energy(sigma->0) =    -1110.21984820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3622: real time    0.3687
    SETDIJ:  cpu time    2.4743: real time    2.4751
     EDDAV:  cpu time   58.7996: real time   59.3257
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1172: real time    0.1172
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.7556: real time   62.2892

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1061849E-01  (-0.2375977E-02)
 number of electron     852.0000078 magnetization      -2.3757064
 augmentation part      163.8091318 magnetization      -1.0222633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26937.13257398
  -exchange      EXHF   =      2661.69142374
  -V(xc)+E(xc)   XCENC  =      3225.82661843
  PAW double counting   =    114613.67766499  -113611.25748998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13443.48204345
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.23046669 eV

  energy without entropy =    -1110.23046669  energy(sigma->0) =    -1110.23046669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3368: real time    0.3390
    SETDIJ:  cpu time    2.4536: real time    2.4551
     EDDAV:  cpu time   58.6851: real time   60.1240
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1250: real time    0.1271
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.6031: real time   63.0477

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.6116304E-02  (-0.1449540E-02)
 number of electron     852.0000078 magnetization      -1.7745759
 augmentation part      163.7969260 magnetization      -0.4188189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26942.12719883
  -exchange      EXHF   =      2661.78660472
  -V(xc)+E(xc)   XCENC  =      3226.02394037
  PAW double counting   =    114766.19495725  -113759.74159509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13442.81922497
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.23658300 eV

  energy without entropy =    -1110.23658300  energy(sigma->0) =    -1110.23658300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3398: real time    0.3496
    SETDIJ:  cpu time    2.4365: real time    2.4590
     EDDAV:  cpu time   58.3173: real time   58.6483
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1210
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2166: real time   61.5801

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.6568665E-02  (-0.1584691E-02)
 number of electron     852.0000079 magnetization      -2.1352542
 augmentation part      163.7823813 magnetization      -0.7862219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26945.43875601
  -exchange      EXHF   =      2661.74148710
  -V(xc)+E(xc)   XCENC  =      3226.14705083
  PAW double counting   =    114856.62232095  -113847.58340283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13442.17778526
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.24315166 eV

  energy without entropy =    -1110.24315166  energy(sigma->0) =    -1110.24315166
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3341: real time    0.3367
    SETDIJ:  cpu time    2.4432: real time    2.4515
     EDDAV:  cpu time   59.0173: real time   59.8981
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1232
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9199: real time   62.8118

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6405465E-02  (-0.1734511E-02)
 number of electron     852.0000079 magnetization      -1.9188472
 augmentation part      163.7712734 magnetization      -0.5703411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.58140196
  -exchange      EXHF   =      2661.72282687
  -V(xc)+E(xc)   XCENC  =      3226.22879082
  PAW double counting   =    114911.46805880  -113900.73561506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13441.79815015
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.24955713 eV

  energy without entropy =    -1110.24955713  energy(sigma->0) =    -1110.24955713
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3264: real time    0.3301
    SETDIJ:  cpu time    2.4773: real time    2.4880
     EDDAV:  cpu time   59.3624: real time   59.6087
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1225: real time    0.1231
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   62.2916: real time   62.5529

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.7589784E-02  (-0.2083732E-02)
 number of electron     852.0000079 magnetization      -2.0486913
 augmentation part      163.7645971 magnetization      -0.7044938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26948.88546258
  -exchange      EXHF   =      2661.74682831
  -V(xc)+E(xc)   XCENC  =      3226.28433321
  PAW double counting   =    114944.81598344  -113932.99541123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13441.66935161
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.25714691 eV

  energy without entropy =    -1110.25714691  energy(sigma->0) =    -1110.25714691
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3498: real time    0.3565
    SETDIJ:  cpu time    2.4305: real time    2.4602
     EDDAV:  cpu time   59.4155: real time   59.9719
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1176: real time    0.1176
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.3159: real time   62.9086

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.8693240E-02  (-0.2569162E-02)
 number of electron     852.0000079 magnetization      -1.9707848
 augmentation part      163.7589577 magnetization      -0.6288493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26949.69677849
  -exchange      EXHF   =      2661.74770984
  -V(xc)+E(xc)   XCENC  =      3226.32298698
  PAW double counting   =    114964.48033553  -113951.94540317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13441.62062439
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.26584015 eV

  energy without entropy =    -1110.26584015  energy(sigma->0) =    -1110.26584015
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3603: real time    0.3626
    SETDIJ:  cpu time    2.4480: real time    2.4484
     EDDAV:  cpu time   59.2893: real time   60.0356
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1181: real time    0.1205
    MIXING:  cpu time    0.0015: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2180: real time   62.9694

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9778816E-02  (-0.3216368E-02)
 number of electron     852.0000079 magnetization      -2.0175287
 augmentation part      163.7548785 magnetization      -0.6794361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26950.16411700
  -exchange      EXHF   =      2661.74703275
  -V(xc)+E(xc)   XCENC  =      3226.34954325
  PAW double counting   =    114976.28236570  -113963.26888854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13441.66748868
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.27561897 eV

  energy without entropy =    -1110.27561897  energy(sigma->0) =    -1110.27561897
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3590: real time    0.3649
    SETDIJ:  cpu time    2.4356: real time    2.4652
     EDDAV:  cpu time   59.0440: real time   60.6059
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1276
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9625: real time   63.5659

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1084220E-01  (-0.3915217E-02)
 number of electron     852.0000079 magnetization      -1.9894823
 augmentation part      163.7519889 magnetization      -0.6546900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26950.37015395
  -exchange      EXHF   =      2661.76228689
  -V(xc)+E(xc)   XCENC  =      3226.37045013
  PAW double counting   =    114983.15545776  -113969.82811171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13441.82232383
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.28646116 eV

  energy without entropy =    -1110.28646116  energy(sigma->0) =    -1110.28646116
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3418: real time    0.3499
    SETDIJ:  cpu time    2.4230: real time    2.4419
     EDDAV:  cpu time   58.5139: real time   59.0986
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1268: real time    0.1273
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4078: real time   62.0200

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.1160906E-01  (-0.4610829E-02)
 number of electron     852.0000079 magnetization      -2.0063101
 augmentation part      163.7499017 magnetization      -0.6752698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26950.39386169
  -exchange      EXHF   =      2661.77668180
  -V(xc)+E(xc)   XCENC  =      3226.38697698
  PAW double counting   =    114986.78980011  -113973.25319491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13442.05040605
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.29807022 eV

  energy without entropy =    -1110.29807022  energy(sigma->0) =    -1110.29807022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3669: real time    0.3707
    SETDIJ:  cpu time    2.4990: real time    2.5073
     EDDAV:  cpu time   59.9375: real time   60.6392
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1268: real time    0.1288
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.9326: real time   63.6482

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.1180962E-01  (-0.5298923E-02)
 number of electron     852.0000079 magnetization      -1.9962134
 augmentation part      163.7481950 magnetization      -0.6684322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26950.29385846
  -exchange      EXHF   =      2661.79439144
  -V(xc)+E(xc)   XCENC  =      3226.40116080
  PAW double counting   =    114988.52505543  -113974.84562515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13442.33693747
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.30987984 eV

  energy without entropy =    -1110.30987984  energy(sigma->0) =    -1110.30987984
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3341
    SETDIJ:  cpu time    2.4318: real time    2.4471
     EDDAV:  cpu time   58.6174: real time   59.1665
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1232
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.4979: real time   62.0733

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1149200E-01  (-0.5819731E-02)
 number of electron     852.0000079 magnetization      -2.0022714
 augmentation part      163.7469077 magnetization      -0.6778859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26950.09200418
  -exchange      EXHF   =      2661.82168531
  -V(xc)+E(xc)   XCENC  =      3226.41421494
  PAW double counting   =    114989.11523077  -113975.33887214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13442.68756010
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.32137184 eV

  energy without entropy =    -1110.32137184  energy(sigma->0) =    -1110.32137184
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3620: real time    0.3671
    SETDIJ:  cpu time    2.4800: real time    2.4902
     EDDAV:  cpu time   59.5409: real time   61.3980
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.5047: real time   64.3786

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1069515E-01  (-0.5986909E-02)
 number of electron     852.0000079 magnetization      -1.9986366
 augmentation part      163.7460491 magnetization      -0.6769828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26949.82556040
  -exchange      EXHF   =      2661.85698961
  -V(xc)+E(xc)   XCENC  =      3226.42702390
  PAW double counting   =    114988.88760615  -113975.04487282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13443.07918698
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.33206699 eV

  energy without entropy =    -1110.33206699  energy(sigma->0) =    -1110.33206699
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3312
    SETDIJ:  cpu time    2.4333: real time    2.4505
     EDDAV:  cpu time   59.5592: real time   60.1317
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1186: real time    0.1192
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.4350: real time   63.0348

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.9446543E-02  (-0.5804546E-02)
 number of electron     852.0000079 magnetization      -2.0008175
 augmentation part      163.7454252 magnetization      -0.6814192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26949.51402114
  -exchange      EXHF   =      2661.89536685
  -V(xc)+E(xc)   XCENC  =      3226.43887957
  PAW double counting   =    114988.27702751  -113974.38687338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13443.49782650
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.34151353 eV

  energy without entropy =    -1110.34151353  energy(sigma->0) =    -1110.34151353
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3272: real time    0.3304
    SETDIJ:  cpu time    2.4399: real time    2.4428
     EDDAV:  cpu time   59.4297: real time   60.1909
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1264: real time    0.1281
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.3257: real time   63.0945

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7996713E-02  (-0.5267312E-02)
 number of electron     852.0000079 magnetization      -1.9995090
 augmentation part      163.7451938 magnetization      -0.6816610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26949.18164906
  -exchange      EXHF   =      2661.93894430
  -V(xc)+E(xc)   XCENC  =      3226.45004042
  PAW double counting   =    114987.39485882  -113973.47110928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13443.92652899
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.34951025 eV

  energy without entropy =    -1110.34951025  energy(sigma->0) =    -1110.34951025
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3771: real time    0.3808
    SETDIJ:  cpu time    2.5012: real time    2.5182
     EDDAV:  cpu time   59.1413: real time   59.6746
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1264
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.1459: real time   62.7024

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.6553498E-02  (-0.4437095E-02)
 number of electron     852.0000079 magnetization      -2.0002941
 augmentation part      163.7452175 magnetization      -0.6837049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26948.85034526
  -exchange      EXHF   =      2661.98429632
  -V(xc)+E(xc)   XCENC  =      3226.46034362
  PAW double counting   =    114986.41987020  -113972.47377963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13444.34238256
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.35606374 eV

  energy without entropy =    -1110.35606374  energy(sigma->0) =    -1110.35606374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3357: real time    0.3393
    SETDIJ:  cpu time    2.4354: real time    2.4515
     EDDAV:  cpu time   60.0828: real time   61.7661
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1203: real time    0.1205
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   62.9790: real time   64.6823

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.5205621E-02  (-0.3490757E-02)
 number of electron     852.0000079 magnetization      -1.9998230
 augmentation part      163.7450853 magnetization      -0.6839772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26948.53642344
  -exchange      EXHF   =      2662.02655957
  -V(xc)+E(xc)   XCENC  =      3226.46924678
  PAW double counting   =    114985.50836819  -113971.54603963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13444.72891439
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.36126937 eV

  energy without entropy =    -1110.36126937  energy(sigma->0) =    -1110.36126937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3446: real time    0.3587
    SETDIJ:  cpu time    2.4547: real time    2.4564
     EDDAV:  cpu time   60.2820: real time   60.9266
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1246
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   63.2070: real time   63.8688

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4072096E-02  (-0.2625793E-02)
 number of electron     852.0000079 magnetization      -2.0001057
 augmentation part      163.7454528 magnetization      -0.6847059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26948.25003363
  -exchange      EXHF   =      2662.06493964
  -V(xc)+E(xc)   XCENC  =      3226.47661765
  PAW double counting   =    114984.74633182  -113970.77020528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13445.07892521
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.36534146 eV

  energy without entropy =    -1110.36534146  energy(sigma->0) =    -1110.36534146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3433: real time    0.3516
    SETDIJ:  cpu time    2.4339: real time    2.4552
     EDDAV:  cpu time   59.0984: real time   59.6568
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1242
    MIXING:  cpu time    0.0018: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.0012: real time   62.5904

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) :-0.3171964E-02  (-0.1892302E-02)
 number of electron     852.0000079 magnetization      -1.9999361
 augmentation part      163.7457801 magnetization      -0.6845624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26948.00422193
  -exchange      EXHF   =      2662.09923056
  -V(xc)+E(xc)   XCENC  =      3226.48299044
  PAW double counting   =    114984.11819238  -113970.13307036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13445.37756807
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.36851343 eV

  energy without entropy =    -1110.36851343  energy(sigma->0) =    -1110.36851343
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3382: real time    0.3413
    SETDIJ:  cpu time    2.4462: real time    2.4565
     EDDAV:  cpu time   60.1871: real time   60.7617
       DOS:  cpu time    0.0025: real time    0.0025
    CHARGE:  cpu time    0.1228: real time    0.1229
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.0984: real time   63.6865

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2475140E-02  (-0.1332545E-02)
 number of electron     852.0000079 magnetization      -2.0000378
 augmentation part      163.7460566 magnetization      -0.6843677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.79445872
  -exchange      EXHF   =      2662.12672250
  -V(xc)+E(xc)   XCENC  =      3226.48803681
  PAW double counting   =    114983.61518255  -113969.62420269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13445.62820258
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37098857 eV

  energy without entropy =    -1110.37098857  energy(sigma->0) =    -1110.37098857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3374: real time    0.3395
    SETDIJ:  cpu time    2.3632: real time    2.4827
     EDDAV:  cpu time   58.0531: real time   58.7392
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1225
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   60.8783: real time   61.6865

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1940190E-02  (-0.9239662E-03)
 number of electron     852.0000079 magnetization      -1.9999768
 augmentation part      163.7464738 magnetization      -0.6840772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.62169805
  -exchange      EXHF   =      2662.14959834
  -V(xc)+E(xc)   XCENC  =      3226.49212768
  PAW double counting   =    114983.24439391  -113969.25023598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13445.83304821
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37292875 eV

  energy without entropy =    -1110.37292875  energy(sigma->0) =    -1110.37292875
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.3402: real time    0.3480
    SETDIJ:  cpu time    2.4197: real time    2.4548
     EDDAV:  cpu time   59.6272: real time   60.2700
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1248
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.5146: real time   63.2003

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1519515E-02  (-0.6387242E-03)
 number of electron     852.0000079 magnetization      -2.0000134
 augmentation part      163.7467566 magnetization      -0.6837858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.47838771
  -exchange      EXHF   =      2662.16699031
  -V(xc)+E(xc)   XCENC  =      3226.49522702
  PAW double counting   =    114982.98853496  -113968.99368571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13445.99906068
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37444827 eV

  energy without entropy =    -1110.37444827  energy(sigma->0) =    -1110.37444827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.3660: real time    0.3681
    SETDIJ:  cpu time    2.4464: real time    2.4483
     EDDAV:  cpu time   58.9201: real time   59.3083
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1275: real time    0.1290
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8622: real time   62.2559

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.1190209E-02  (-0.4453770E-03)
 number of electron     852.0000079 magnetization      -1.9999914
 augmentation part      163.7470711 magnetization      -0.6833240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.36383303
  -exchange      EXHF   =      2662.18133268
  -V(xc)+E(xc)   XCENC  =      3226.49776673
  PAW double counting   =    114982.81512334  -113968.81996123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13446.13200051
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37563848 eV

  energy without entropy =    -1110.37563848  energy(sigma->0) =    -1110.37563848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.3421: real time    0.3483
    SETDIJ:  cpu time    2.4386: real time    2.4555
     EDDAV:  cpu time   59.9377: real time   60.9392
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1243
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.8425: real time   63.8698

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.9338152E-03  (-0.3148420E-03)
 number of electron     852.0000079 magnetization      -2.0000046
 augmentation part      163.7472856 magnetization      -0.6829418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.27072788
  -exchange      EXHF   =      2662.19219183
  -V(xc)+E(xc)   XCENC  =      3226.49974003
  PAW double counting   =    114982.67662183  -113968.68208431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13446.23824735
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37657229 eV

  energy without entropy =    -1110.37657229  energy(sigma->0) =    -1110.37657229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.3441: real time    0.3468
    SETDIJ:  cpu time    2.4328: real time    2.4501
     EDDAV:  cpu time   59.2991: real time   59.8295
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1260: real time    0.1260
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2043: real time   62.7547

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.7329539E-03  (-0.2255451E-03)
 number of electron     852.0000079 magnetization      -1.9999967
 augmentation part      163.7474845 magnetization      -0.6825211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.19401269
  -exchange      EXHF   =      2662.20092456
  -V(xc)+E(xc)   XCENC  =      3226.50126199
  PAW double counting   =    114982.59287587  -113968.59960837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13446.32468016
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37730525 eV

  energy without entropy =    -1110.37730525  energy(sigma->0) =    -1110.37730525
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.3425: real time    0.3448
    SETDIJ:  cpu time    2.4493: real time    2.4554
     EDDAV:  cpu time   57.8628: real time   58.3596
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1264: real time    0.1268
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   60.7839: real time   61.2896

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.5759362E-03  (-0.1642288E-03)
 number of electron     852.0000079 magnetization      -2.0000015
 augmentation part      163.7476867 magnetization      -0.6821108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.13268429
  -exchange      EXHF   =      2662.20781646
  -V(xc)+E(xc)   XCENC  =      3226.50251414
  PAW double counting   =    114982.51910299  -113968.52704862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13446.39351542
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37788118 eV

  energy without entropy =    -1110.37788118  energy(sigma->0) =    -1110.37788118
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3286
    SETDIJ:  cpu time    2.4409: real time    2.4575
     EDDAV:  cpu time   58.0763: real time   58.9077
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.8354: real time   61.6948

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.4537882E-03  (-0.1213524E-03)
 number of electron     852.0000079 magnetization      -2.0000015
 augmentation part      163.7476867 magnetization      -0.6821108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57150.37118933
  -Hartree energ DENC   =    -26947.08159792
  -exchange      EXHF   =      2662.21330302
  -V(xc)+E(xc)   XCENC  =      3226.50349467
  PAW double counting   =    114982.46534260  -113968.47482329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13446.44998760
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.37833497 eV

  energy without entropy =    -1110.37833497  energy(sigma->0) =    -1110.37833497
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -73.0403       2 -71.6764       3 -72.0557       4 -71.7285       5 -73.2464
       6 -71.6003       7 -70.4406       8 -71.3483       9 -71.5373      10 -71.9356
      11 -70.4556      12 -72.7011      13 -73.3843      14 -71.8256      15 -72.4600
      16 -73.1394      17 -71.4571      18 -73.1969      19 -72.4449      20 -71.1573
      21 -72.8756      22 -71.6793      23 -69.9523      24 -72.2621      25 -71.7855
      26 -71.9321      27 -72.0763      28 -72.0032      29 -71.4896      30 -72.6215
      31 -72.0339      32 -72.1789      33 -70.9220      34 -71.9599      35 -72.4375
      36 -64.6172      37 -63.8375      38 -62.1077      39 -65.8112      40 -65.4256
      41 -66.1764      42 -66.0734      43 -63.0369      44 -63.5706      45 -64.3028
      46 -63.8181      47 -64.8841      48 -64.8422      49 -63.3965      50 -66.7025
      51 -64.3965      52 -65.8340      53 -63.2523      54 -63.8697      55 -63.0300
      56 -64.2599      57 -63.8947      58 -63.9319      59 -66.6067      60 -63.8863
      61 -64.7039      62 -62.4408      63 -66.0875      64 -65.7736      65 -65.7124
      66 -63.1348      67 -63.7624      68 -64.7437      69 -63.6913      70 -63.7772
      71 -61.4704      72 -65.6103      73 -65.0685      74 -62.5648      75 -66.1724
      76 -63.5498      77 -63.9522      78 -64.1397      79 -63.7520      80 -65.0314
      81 -63.7356      82 -65.6091      83 -63.6622      84 -65.7352      85 -64.7536
      86 -64.6399      87 -62.9725      88 -64.1543      89 -66.4975      90 -64.2731
      91 -63.7692      92 -63.2122      93 -64.0785      94 -66.5653      95 -64.4539
      96 -64.1918      97 -63.5553      98 -62.7001      99 -63.8057     100 -63.4168
     101 -64.3735     102 -65.7752     103 -65.8365     104 -62.0633     105 -65.8128
     106 -62.5397     107 -63.9609
 
 
 
 E-fermi :   4.9449     XC(G=0):  -8.7268     alpha+bet :-12.3988

 Fermi energy:         4.9449182817

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4255      1.00000
      2     -59.2836      1.00000
      3     -59.1239      1.00000
      4     -59.0910      1.00000
      5     -59.0093      1.00000
      6     -58.9770      1.00000
      7     -58.7744      1.00000
      8     -58.6553      1.00000
      9     -58.5266      1.00000
     10     -58.5125      1.00000
     11     -58.5076      1.00000
     12     -58.4343      1.00000
     13     -58.3801      1.00000
     14     -58.2140      1.00000
     15     -58.1952      1.00000
     16     -58.1289      1.00000
     17     -58.0827      1.00000
     18     -58.0739      1.00000
     19     -58.0668      1.00000
     20     -57.9940      1.00000
     21     -57.9798      1.00000
     22     -57.9792      1.00000
     23     -57.9091      1.00000
     24     -57.8211      1.00000
     25     -57.7559      1.00000
     26     -57.7420      1.00000
     27     -57.6015      1.00000
     28     -57.5388      1.00000
     29     -57.4135      1.00000
     30     -57.2168      1.00000
     31     -57.1994      1.00000
     32     -57.0247      1.00000
     33     -56.6745      1.00000
     34     -56.6149      1.00000
     35     -56.3933      1.00000
     36     -34.4788      1.00000
     37     -34.4022      1.00000
     38     -34.2039      1.00000
     39     -34.1452      1.00000
     40     -34.0980      1.00000
     41     -34.0657      1.00000
     42     -34.0557      1.00000
     43     -33.9916      1.00000
     44     -33.9718      1.00000
     45     -33.8797      1.00000
     46     -33.8519      1.00000
     47     -33.8359      1.00000
     48     -33.8203      1.00000
     49     -33.7588      1.00000
     50     -33.7496      1.00000
     51     -33.6857      1.00000
     52     -33.6739      1.00000
     53     -33.6437      1.00000
     54     -33.6218      1.00000
     55     -33.6152      1.00000
     56     -33.5726      1.00000
     57     -33.5457      1.00000
     58     -33.4996      1.00000
     59     -33.4951      1.00000
     60     -33.4353      1.00000
     61     -33.4151      1.00000
     62     -33.3777      1.00000
     63     -33.3749      1.00000
     64     -33.3415      1.00000
     65     -33.3140      1.00000
     66     -33.2799      1.00000
     67     -33.2688      1.00000
     68     -33.2509      1.00000
     69     -33.1794      1.00000
     70     -33.1476      1.00000
     71     -33.1351      1.00000
     72     -33.1128      1.00000
     73     -33.1000      1.00000
     74     -33.0689      1.00000
     75     -33.0504      1.00000
     76     -33.0376      1.00000
     77     -33.0105      1.00000
     78     -33.0063      1.00000
     79     -32.9985      1.00000
     80     -32.9701      1.00000
     81     -32.9615      1.00000
     82     -32.9502      1.00000
     83     -32.9097      1.00000
     84     -32.8983      1.00000
     85     -32.8589      1.00000
     86     -32.8545      1.00000
     87     -32.8284      1.00000
     88     -32.8031      1.00000
     89     -32.7833      1.00000
     90     -32.7816      1.00000
     91     -32.7770      1.00000
     92     -32.7386      1.00000
     93     -32.7325      1.00000
     94     -32.7212      1.00000
     95     -32.7085      1.00000
     96     -32.6989      1.00000
     97     -32.6779      1.00000
     98     -32.6514      1.00000
     99     -32.6289      1.00000
    100     -32.6134      1.00000
    101     -32.5844      1.00000
    102     -32.5652      1.00000
    103     -32.5510      1.00000
    104     -32.5459      1.00000
    105     -32.5188      1.00000
    106     -32.4936      1.00000
    107     -32.4864      1.00000
    108     -32.4836      1.00000
    109     -32.4472      1.00000
    110     -32.4287      1.00000
    111     -32.4075      1.00000
    112     -32.4061      1.00000
    113     -32.3856      1.00000
    114     -32.3577      1.00000
    115     -32.3492      1.00000
    116     -32.3174      1.00000
    117     -32.2298      1.00000
    118     -32.2100      1.00000
    119     -32.2066      1.00000
    120     -32.1831      1.00000
    121     -32.1359      1.00000
    122     -32.1053      1.00000
    123     -32.0509      1.00000
    124     -31.8836      1.00000
    125     -31.8709      1.00000
    126     -31.8578      1.00000
    127     -31.8396      1.00000
    128     -31.8334      1.00000
    129     -31.8226      1.00000
    130     -31.8004      1.00000
    131     -31.7252      1.00000
    132     -31.6330      1.00000
    133     -31.6020      1.00000
    134     -31.5798      1.00000
    135     -31.4617      1.00000
    136     -31.3765      1.00000
    137     -31.3704      1.00000
    138     -31.3021      1.00000
    139     -31.2898      1.00000
    140     -31.1959      1.00000
    141     -18.8682      1.00000
    142     -18.3280      1.00000
    143     -18.1670      1.00000
    144     -18.1044      1.00000
    145     -18.0649      1.00000
    146     -17.7767      1.00000
    147     -17.7198      1.00000
    148     -17.6206      1.00000
    149     -17.5332      1.00000
    150     -17.4458      1.00000
    151     -17.4042      1.00000
    152     -17.3186      1.00000
    153     -17.2595      1.00000
    154     -17.2443      1.00000
    155     -17.1608      1.00000
    156     -17.0944      1.00000
    157     -16.9092      1.00000
    158     -16.9042      1.00000
    159     -16.8482      1.00000
    160     -16.8212      1.00000
    161     -16.6854      1.00000
    162     -16.6059      1.00000
    163     -16.4944      1.00000
    164     -16.4139      1.00000
    165     -16.3410      1.00000
    166     -16.1922      1.00000
    167     -16.1273      1.00000
    168     -16.0519      1.00000
    169     -15.9716      1.00000
    170     -15.8862      1.00000
    171     -15.8634      1.00000
    172     -15.8193      1.00000
    173     -15.8124      1.00000
    174     -15.7427      1.00000
    175     -15.7039      1.00000
    176     -15.6630      1.00000
    177     -15.6028      1.00000
    178     -15.5528      1.00000
    179     -15.4814      1.00000
    180     -15.4370      1.00000
    181     -15.4139      1.00000
    182     -15.3461      1.00000
    183     -15.3284      1.00000
    184     -15.2899      1.00000
    185     -15.2802      1.00000
    186     -15.2448      1.00000
    187     -15.2055      1.00000
    188     -15.1411      1.00000
    189     -15.0822      1.00000
    190     -15.0794      1.00000
    191     -14.9746      1.00000
    192     -14.9274      1.00000
    193     -14.8813      1.00000
    194     -14.8722      1.00000
    195     -14.7795      1.00000
    196     -14.6900      1.00000
    197     -14.6444      1.00000
    198     -14.5394      1.00000
    199     -14.4792      1.00000
    200     -14.4542      1.00000
    201     -14.4047      1.00000
    202     -14.2813      1.00000
    203     -14.1023      1.00000
    204     -14.0108      1.00000
    205     -13.9119      1.00000
    206     -13.7384      1.00000
    207     -13.7121      1.00000
    208     -13.5271      1.00000
    209     -13.4617      1.00000
    210     -13.1707      1.00000
    211     -12.5608      1.00000
    212     -12.5279      1.00000
    213      -5.0300      1.00000
    214      -4.4036      1.00000
    215      -4.2629      1.00000
    216      -4.2445      1.00000
    217      -4.0812      1.00000
    218      -4.0396      1.00000
    219      -4.0292      1.00000
    220      -3.9446      1.00000
    221      -3.8651      1.00000
    222      -3.8353      1.00000
    223      -3.7989      1.00000
    224      -3.7450      1.00000
    225      -3.6695      1.00000
    226      -3.6354      1.00000
    227      -3.6046      1.00000
    228      -3.5615      1.00000
    229      -3.5135      1.00000
    230      -3.4614      1.00000
    231      -3.4065      1.00000
    232      -3.3716      1.00000
    233      -3.2944      1.00000
    234      -3.2427      1.00000
    235      -3.1763      1.00000
    236      -3.1570      1.00000
    237      -3.1375      1.00000
    238      -3.0870      1.00000
    239      -3.0642      1.00000
    240      -3.0152      1.00000
    241      -2.9711      1.00000
    242      -2.9659      1.00000
    243      -2.9105      1.00000
    244      -2.8455      1.00000
    245      -2.8223      1.00000
    246      -2.8043      1.00000
    247      -2.7860      1.00000
    248      -2.7708      1.00000
    249      -2.7233      1.00000
    250      -2.7125      1.00000
    251      -2.6967      1.00000
    252      -2.6472      1.00000
    253      -2.6168      1.00000
    254      -2.6018      1.00000
    255      -2.5773      1.00000
    256      -2.5131      1.00000
    257      -2.4866      1.00000
    258      -2.4256      1.00000
    259      -2.3552      1.00000
    260      -2.3100      1.00000
    261      -2.3059      1.00000
    262      -2.2790      1.00000
    263      -2.2293      1.00000
    264      -2.2257      1.00000
    265      -2.2090      1.00000
    266      -2.1615      1.00000
    267      -2.1135      1.00000
    268      -2.0698      1.00000
    269      -2.0531      1.00000
    270      -2.0242      1.00000
    271      -2.0134      1.00000
    272      -1.9820      1.00000
    273      -1.9407      1.00000
    274      -1.9130      1.00000
    275      -1.8808      1.00000
    276      -1.8339      1.00000
    277      -1.8219      1.00000
    278      -1.7794      1.00000
    279      -1.7640      1.00000
    280      -1.7366      1.00000
    281      -1.7018      1.00000
    282      -1.6900      1.00000
    283      -1.6470      1.00000
    284      -1.6383      1.00000
    285      -1.6210      1.00000
    286      -1.5807      1.00000
    287      -1.5652      1.00000
    288      -1.5096      1.00000
    289      -1.5034      1.00000
    290      -1.4288      1.00000
    291      -1.4153      1.00000
    292      -1.3807      1.00000
    293      -1.3260      1.00000
    294      -1.3135      1.00000
    295      -1.2798      1.00000
    296      -1.2527      1.00000
    297      -1.2164      1.00000
    298      -1.2094      1.00000
    299      -1.1760      1.00000
    300      -1.1495      1.00000
    301      -1.1322      1.00000
    302      -1.0927      1.00000
    303      -1.0871      1.00000
    304      -1.0422      1.00000
    305      -1.0075      1.00000
    306      -0.9901      1.00000
    307      -0.9810      1.00000
    308      -0.9488      1.00000
    309      -0.9365      1.00000
    310      -0.9002      1.00000
    311      -0.8953      1.00000
    312      -0.8467      1.00000
    313      -0.8170      1.00000
    314      -0.7940      1.00000
    315      -0.7913      1.00000
    316      -0.7574      1.00000
    317      -0.7124      1.00000
    318      -0.6883      1.00000
    319      -0.6701      1.00000
    320      -0.6359      1.00000
    321      -0.6096      1.00000
    322      -0.5476      1.00000
    323      -0.5445      1.00000
    324      -0.4988      1.00000
    325      -0.4798      1.00000
    326      -0.4567      1.00000
    327      -0.4219      1.00000
    328      -0.4099      1.00000
    329      -0.3661      1.00000
    330      -0.3447      1.00000
    331      -0.3016      1.00000
    332      -0.2602      1.00000
    333      -0.2127      1.00000
    334      -0.1561      1.00000
    335      -0.1245      1.00000
    336      -0.1182      1.00000
    337      -0.0594      1.00000
    338      -0.0355      1.00000
    339      -0.0186      1.00000
    340       0.0275      1.00000
    341       0.0391      1.00000
    342       0.0763      1.00000
    343       0.1034      1.00000
    344       0.1870      1.00000
    345       0.2073      1.00000
    346       0.2441      1.00000
    347       0.2763      1.00000
    348       0.3159      1.00000
    349       0.3676      1.00000
    350       0.4017      1.00000
    351       0.4192      1.00000
    352       0.4605      1.00000
    353       0.4879      1.00000
    354       0.4941      1.00000
    355       0.5411      1.00000
    356       0.5608      1.00000
    357       0.6027      1.00000
    358       0.6295      1.00000
    359       0.7012      1.00000
    360       0.7062      1.00000
    361       0.7742      1.00000
    362       0.8039      1.00000
    363       0.8262      1.00000
    364       0.8361      1.00000
    365       0.9125      1.00000
    366       0.9607      1.00000
    367       0.9897      1.00000
    368       1.0404      1.00000
    369       1.0678      1.00000
    370       1.0860      1.00000
    371       1.1047      1.00000
    372       1.1402      1.00000
    373       1.2088      1.00000
    374       1.2349      1.00000
    375       1.2586      1.00000
    376       1.2771      1.00000
    377       1.3259      1.00000
    378       1.3427      1.00000
    379       1.3625      1.00000
    380       1.4326      1.00000
    381       1.4560      1.00000
    382       1.5060      1.00000
    383       1.5324      1.00000
    384       1.5565      1.00000
    385       1.5733      1.00000
    386       1.6263      1.00000
    387       1.6609      1.00000
    388       1.6851      1.00000
    389       1.6923      1.00000
    390       1.7502      1.00000
    391       1.7611      1.00000
    392       1.7759      1.00000
    393       1.8701      1.00000
    394       1.9017      1.00000
    395       1.9430      1.00000
    396       1.9993      1.00000
    397       2.0229      1.00000
    398       2.0825      1.00000
    399       2.1308      1.00000
    400       2.1926      1.00000
    401       2.2220      1.00000
    402       2.2337      1.00000
    403       2.3405      1.00000
    404       2.3754      1.00000
    405       2.3943      1.00000
    406       2.4995      1.00000
    407       2.5152      1.00000
    408       2.5681      1.00000
    409       2.6152      1.00000
    410       2.7343      1.00000
    411       2.8690      1.00000
    412       2.8888      1.00000
    413       3.0346      1.00000
    414       3.0611      1.00000
    415       3.1349      1.00000
    416       3.2035      1.00000
    417       3.2691      1.00000
    418       3.2927      1.00000
    419       3.3903      1.00000
    420       3.4948      1.00000
    421       3.6748      1.00000
    422       3.7728      1.00000
    423       4.0119      1.00000
    424       4.3124      1.00000
    425       4.6884      1.00000
    426       5.7354      0.00000
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    428       5.9136      0.00000
    429       5.9957      0.00000
    430       6.0196      0.00000
    431       6.1044      0.00000
    432       6.1346      0.00000
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    434       6.2324      0.00000
    435       6.2921      0.00000
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    437       6.4498      0.00000
    438       6.4830      0.00000
    439       6.5241      0.00000
    440       6.5636      0.00000
    441       6.5851      0.00000
    442       6.6128      0.00000
    443       6.7118      0.00000
    444       6.7494      0.00000
    445       6.7799      0.00000
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    461       7.3079      0.00000
    462       7.3687      0.00000
    463       7.3842      0.00000
    464       7.4122      0.00000
    465       7.4461      0.00000
    466       7.5038      0.00000
    467       7.5182      0.00000
    468       7.5476      0.00000
    469       7.6007      0.00000
    470       7.6324      0.00000
    471       7.6364      0.00000
    472       7.6606      0.00000
    473       7.6776      0.00000
    474       7.7194      0.00000
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    482       7.9056      0.00000
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    485       7.9685      0.00000
    486       8.0104      0.00000
    487       8.0229      0.00000
    488       8.0395      0.00000
    489       8.0522      0.00000
    490       8.0946      0.00000
    491       8.1025      0.00000
    492       8.1390      0.00000
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    494       8.1828      0.00000
    495       8.2173      0.00000
    496       8.2562      0.00000
    497       8.2666      0.00000
    498       8.2850      0.00000
    499       8.3165      0.00000
    500       8.3313      0.00000
    501       8.3619      0.00000
    502       8.3839      0.00000
    503       8.3972      0.00000
    504       8.4201      0.00000
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    506       8.5010      0.00000
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    526       9.0943      0.00000
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    555      10.0190      0.00000
    556      10.0561      0.00000
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    565      10.4102      0.00000
    566      10.4530      0.00000
    567      10.5044      0.00000
    568      10.6572      0.00000
 Fermi energy:         4.9449182817

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4251      1.00000
      2     -59.4206      1.00000
      3     -59.1219      1.00000
      4     -59.1192      1.00000
      5     -59.0092      1.00000
      6     -58.9465      1.00000
      7     -58.7781      1.00000
      8     -58.6549      1.00000
      9     -58.5265      1.00000
     10     -58.5154      1.00000
     11     -58.5081      1.00000
     12     -58.4766      1.00000
     13     -58.3784      1.00000
     14     -58.1302      1.00000
     15     -58.1052      1.00000
     16     -58.0889      1.00000
     17     -58.0857      1.00000
     18     -58.0740      1.00000
     19     -58.0669      1.00000
     20     -57.9930      1.00000
     21     -57.9806      1.00000
     22     -57.9553      1.00000
     23     -57.9385      1.00000
     24     -57.9091      1.00000
     25     -57.8510      1.00000
     26     -57.7677      1.00000
     27     -57.7415      1.00000
     28     -57.5965      1.00000
     29     -57.5388      1.00000
     30     -57.4157      1.00000
     31     -57.2212      1.00000
     32     -56.9783      1.00000
     33     -56.6745      1.00000
     34     -56.6147      1.00000
     35     -56.3939      1.00000
     36     -34.6620      1.00000
     37     -34.4012      1.00000
     38     -34.2254      1.00000
     39     -34.1814      1.00000
     40     -34.1446      1.00000
     41     -34.0934      1.00000
     42     -34.0590      1.00000
     43     -33.9960      1.00000
     44     -33.9798      1.00000
     45     -33.9397      1.00000
     46     -33.8830      1.00000
     47     -33.8817      1.00000
     48     -33.8431      1.00000
     49     -33.7842      1.00000
     50     -33.7493      1.00000
     51     -33.6858      1.00000
     52     -33.6761      1.00000
     53     -33.6336      1.00000
     54     -33.6268      1.00000
     55     -33.5776      1.00000
     56     -33.5580      1.00000
     57     -33.5451      1.00000
     58     -33.5308      1.00000
     59     -33.4987      1.00000
     60     -33.4384      1.00000
     61     -33.3900      1.00000
     62     -33.3738      1.00000
     63     -33.3436      1.00000
     64     -33.3340      1.00000
     65     -33.3142      1.00000
     66     -33.2824      1.00000
     67     -33.2703      1.00000
     68     -33.2491      1.00000
     69     -33.1891      1.00000
     70     -33.1505      1.00000
     71     -33.1374      1.00000
     72     -33.1105      1.00000
     73     -33.1003      1.00000
     74     -33.0377      1.00000
     75     -33.0311      1.00000
     76     -33.0170      1.00000
     77     -33.0110      1.00000
     78     -33.0034      1.00000
     79     -33.0020      1.00000
     80     -32.9626      1.00000
     81     -32.9529      1.00000
     82     -32.9505      1.00000
     83     -32.9074      1.00000
     84     -32.8937      1.00000
     85     -32.8767      1.00000
     86     -32.8580      1.00000
     87     -32.8560      1.00000
     88     -32.8277      1.00000
     89     -32.8038      1.00000
     90     -32.7859      1.00000
     91     -32.7764      1.00000
     92     -32.7484      1.00000
     93     -32.7383      1.00000
     94     -32.7194      1.00000
     95     -32.7089      1.00000
     96     -32.6521      1.00000
     97     -32.6299      1.00000
     98     -32.6148      1.00000
     99     -32.6132      1.00000
    100     -32.5945      1.00000
    101     -32.5839      1.00000
    102     -32.5648      1.00000
    103     -32.5632      1.00000
    104     -32.5529      1.00000
    105     -32.5460      1.00000
    106     -32.5362      1.00000
    107     -32.5321      1.00000
    108     -32.5012      1.00000
    109     -32.4888      1.00000
    110     -32.4679      1.00000
    111     -32.4655      1.00000
    112     -32.4506      1.00000
    113     -32.4268      1.00000
    114     -32.3816      1.00000
    115     -32.3745      1.00000
    116     -32.3714      1.00000
    117     -32.3449      1.00000
    118     -32.3153      1.00000
    119     -32.2662      1.00000
    120     -32.2274      1.00000
    121     -32.2005      1.00000
    122     -32.1834      1.00000
    123     -32.1361      1.00000
    124     -32.1097      1.00000
    125     -32.0528      1.00000
    126     -31.8849      1.00000
    127     -31.8743      1.00000
    128     -31.8426      1.00000
    129     -31.8241      1.00000
    130     -31.8231      1.00000
    131     -31.7601      1.00000
    132     -31.7253      1.00000
    133     -31.6023      1.00000
    134     -31.5799      1.00000
    135     -31.5745      1.00000
    136     -31.4626      1.00000
    137     -31.3760      1.00000
    138     -31.3704      1.00000
    139     -31.3017      1.00000
    140     -31.1969      1.00000
    141     -18.8351      1.00000
    142     -18.3283      1.00000
    143     -18.1685      1.00000
    144     -18.1077      1.00000
    145     -18.0654      1.00000
    146     -17.7778      1.00000
    147     -17.7234      1.00000
    148     -17.6285      1.00000
    149     -17.5344      1.00000
    150     -17.4496      1.00000
    151     -17.4098      1.00000
    152     -17.3203      1.00000
    153     -17.2625      1.00000
    154     -17.2483      1.00000
    155     -17.1629      1.00000
    156     -17.0957      1.00000
    157     -16.9117      1.00000
    158     -16.9091      1.00000
    159     -16.8507      1.00000
    160     -16.8232      1.00000
    161     -16.6860      1.00000
    162     -16.6050      1.00000
    163     -16.4971      1.00000
    164     -16.4148      1.00000
    165     -16.3450      1.00000
    166     -16.2095      1.00000
    167     -16.1794      1.00000
    168     -16.1294      1.00000
    169     -16.0531      1.00000
    170     -15.9677      1.00000
    171     -15.8741      1.00000
    172     -15.8373      1.00000
    173     -15.8166      1.00000
    174     -15.7575      1.00000
    175     -15.7355      1.00000
    176     -15.6782      1.00000
    177     -15.6602      1.00000
    178     -15.5962      1.00000
    179     -15.5280      1.00000
    180     -15.4407      1.00000
    181     -15.4247      1.00000
    182     -15.4037      1.00000
    183     -15.3642      1.00000
    184     -15.3147      1.00000
    185     -15.2968      1.00000
    186     -15.2775      1.00000
    187     -15.2443      1.00000
    188     -15.2063      1.00000
    189     -15.1393      1.00000
    190     -15.1173      1.00000
    191     -15.0769      1.00000
    192     -15.0668      1.00000
    193     -14.9756      1.00000
    194     -14.9269      1.00000
    195     -14.8799      1.00000
    196     -14.8718      1.00000
    197     -14.7748      1.00000
    198     -14.6929      1.00000
    199     -14.6448      1.00000
    200     -14.4846      1.00000
    201     -14.4570      1.00000
    202     -14.4053      1.00000
    203     -14.2814      1.00000
    204     -14.1981      1.00000
    205     -14.0105      1.00000
    206     -13.9030      1.00000
    207     -13.7376      1.00000
    208     -13.7090      1.00000
    209     -13.4529      1.00000
    210     -13.1690      1.00000
    211     -12.7737      1.00000
    212     -12.5235      1.00000
    213      -5.0442      1.00000
    214      -4.4052      1.00000
    215      -4.2631      1.00000
    216      -4.2450      1.00000
    217      -4.0895      1.00000
    218      -4.0591      1.00000
    219      -4.0344      1.00000
    220      -3.9504      1.00000
    221      -3.8706      1.00000
    222      -3.8530      1.00000
    223      -3.8116      1.00000
    224      -3.7876      1.00000
    225      -3.6887      1.00000
    226      -3.6484      1.00000
    227      -3.6080      1.00000
    228      -3.5653      1.00000
    229      -3.5170      1.00000
    230      -3.4667      1.00000
    231      -3.4156      1.00000
    232      -3.3852      1.00000
    233      -3.2978      1.00000
    234      -3.2489      1.00000
    235      -3.2063      1.00000
    236      -3.1842      1.00000
    237      -3.1607      1.00000
    238      -3.1229      1.00000
    239      -3.0899      1.00000
    240      -3.0563      1.00000
    241      -3.0095      1.00000
    242      -2.9676      1.00000
    243      -2.9163      1.00000
    244      -2.8653      1.00000
    245      -2.8430      1.00000
    246      -2.8233      1.00000
    247      -2.7923      1.00000
    248      -2.7867      1.00000
    249      -2.7332      1.00000
    250      -2.7234      1.00000
    251      -2.7060      1.00000
    252      -2.6625      1.00000
    253      -2.6327      1.00000
    254      -2.6153      1.00000
    255      -2.5783      1.00000
    256      -2.5400      1.00000
    257      -2.5022      1.00000
    258      -2.4800      1.00000
    259      -2.4304      1.00000
    260      -2.3641      1.00000
    261      -2.3109      1.00000
    262      -2.2813      1.00000
    263      -2.2611      1.00000
    264      -2.2260      1.00000
    265      -2.1989      1.00000
    266      -2.1729      1.00000
    267      -2.1433      1.00000
    268      -2.1203      1.00000
    269      -2.0630      1.00000
    270      -2.0449      1.00000
    271      -2.0229      1.00000
    272      -2.0105      1.00000
    273      -1.9645      1.00000
    274      -1.9356      1.00000
    275      -1.9031      1.00000
    276      -1.8822      1.00000
    277      -1.8390      1.00000
    278      -1.8203      1.00000
    279      -1.7935      1.00000
    280      -1.7630      1.00000
    281      -1.7213      1.00000
    282      -1.6999      1.00000
    283      -1.6750      1.00000
    284      -1.6499      1.00000
    285      -1.6399      1.00000
    286      -1.5854      1.00000
    287      -1.5776      1.00000
    288      -1.5554      1.00000
    289      -1.5017      1.00000
    290      -1.4696      1.00000
    291      -1.4480      1.00000
    292      -1.3934      1.00000
    293      -1.3392      1.00000
    294      -1.3134      1.00000
    295      -1.2890      1.00000
    296      -1.2865      1.00000
    297      -1.2303      1.00000
    298      -1.2136      1.00000
    299      -1.2106      1.00000
    300      -1.1842      1.00000
    301      -1.1628      1.00000
    302      -1.1104      1.00000
    303      -1.0978      1.00000
    304      -1.0522      1.00000
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    306      -1.0165      1.00000
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    310      -0.9233      1.00000
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    317      -0.7366      1.00000
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    340      -0.0008      1.00000
    341       0.0035      1.00000
    342       0.0408      1.00000
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    345       0.1601      1.00000
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    451       6.9495      0.00000
    452       6.9605      0.00000
    453       6.9838      0.00000
    454       7.0483      0.00000
    455       7.0988      0.00000
    456       7.1230      0.00000
    457       7.1548      0.00000
    458       7.1842      0.00000
    459       7.2305      0.00000
    460       7.2621      0.00000
    461       7.2826      0.00000
    462       7.3091      0.00000
    463       7.3389      0.00000
    464       7.3724      0.00000
    465       7.4242      0.00000
    466       7.4546      0.00000
    467       7.4841      0.00000
    468       7.5125      0.00000
    469       7.5485      0.00000
    470       7.5979      0.00000
    471       7.6048      0.00000
    472       7.6414      0.00000
    473       7.6597      0.00000
    474       7.6938      0.00000
    475       7.7050      0.00000
    476       7.7331      0.00000
    477       7.7599      0.00000
    478       7.7840      0.00000
    479       7.7865      0.00000
    480       7.8286      0.00000
    481       7.8551      0.00000
    482       7.8676      0.00000
    483       7.9003      0.00000
    484       7.9229      0.00000
    485       7.9518      0.00000
    486       7.9673      0.00000
    487       8.0073      0.00000
    488       8.0221      0.00000
    489       8.0558      0.00000
    490       8.0888      0.00000
    491       8.1017      0.00000
    492       8.1344      0.00000
    493       8.1575      0.00000
    494       8.1805      0.00000
    495       8.1874      0.00000
    496       8.2366      0.00000
    497       8.2548      0.00000
    498       8.2871      0.00000
    499       8.3045      0.00000
    500       8.3254      0.00000
    501       8.3420      0.00000
    502       8.3637      0.00000
    503       8.3887      0.00000
    504       8.4160      0.00000
    505       8.4552      0.00000
    506       8.4839      0.00000
    507       8.4951      0.00000
    508       8.5287      0.00000
    509       8.5598      0.00000
    510       8.5766      0.00000
    511       8.6248      0.00000
    512       8.6367      0.00000
    513       8.6632      0.00000
    514       8.7197      0.00000
    515       8.7435      0.00000
    516       8.7655      0.00000
    517       8.7843      0.00000
    518       8.8230      0.00000
    519       8.8635      0.00000
    520       8.8954      0.00000
    521       8.9090      0.00000
    522       8.9324      0.00000
    523       8.9707      0.00000
    524       9.0029      0.00000
    525       9.0374      0.00000
    526       9.0621      0.00000
    527       9.0959      0.00000
    528       9.1203      0.00000
    529       9.1528      0.00000
    530       9.1935      0.00000
    531       9.2388      0.00000
    532       9.2509      0.00000
    533       9.2656      0.00000
    534       9.3118      0.00000
    535       9.3201      0.00000
    536       9.3405      0.00000
    537       9.3812      0.00000
    538       9.4398      0.00000
    539       9.4541      0.00000
    540       9.4842      0.00000
    541       9.4999      0.00000
    542       9.5262      0.00000
    543       9.6035      0.00000
    544       9.6155      0.00000
    545       9.6445      0.00000
    546       9.6630      0.00000
    547       9.7194      0.00000
    548       9.7571      0.00000
    549       9.8445      0.00000
    550       9.8633      0.00000
    551       9.8996      0.00000
    552       9.9242      0.00000
    553       9.9471      0.00000
    554       9.9804      0.00000
    555      10.0315      0.00000
    556      10.0452      0.00000
    557      10.0623      0.00000
    558      10.0921      0.00000
    559      10.0964      0.00000
    560      10.1405      0.00000
    561      10.1791      0.00000
    562      10.2680      0.00000
    563      10.3149      0.00000
    564      10.3693      0.00000
    565      10.4036      0.00000
    566      10.4333      0.00000
    567      10.5152      0.00000
    568      10.5942      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.355 -19.958   0.013   0.012  -0.027  -0.006  -0.017   0.034
-19.958   7.796  -0.004   0.012  -0.020   0.003   0.002  -0.004
  0.013  -0.004 -23.739  -0.017  -0.009   7.975   0.012   0.006
  0.012   0.012  -0.017 -23.601  -0.009   0.012   7.884   0.006
 -0.027  -0.020  -0.009  -0.009 -23.709   0.006   0.006   7.958
 -0.006   0.003   7.975   0.012   0.006   6.197  -0.005  -0.000
 -0.017   0.002   0.012   7.884   0.006  -0.005   6.223  -0.001
  0.034  -0.004   0.006   0.006   7.958  -0.000  -0.001   6.197
 -0.003  -0.006  -0.023   0.001   0.009   0.018  -0.001  -0.003
 -0.008  -0.006   0.019   0.006   0.001  -0.010  -0.001  -0.001
  0.045   0.021   0.002   0.016   0.018   0.001  -0.011  -0.012
 -0.006  -0.004   0.001  -0.025   0.007  -0.001   0.018  -0.008
  0.008   0.006   0.006  -0.006  -0.033  -0.000   0.001   0.021
 -0.004  -0.007  -0.028   0.001   0.011   0.021  -0.001  -0.003
 -0.010  -0.008   0.022   0.007   0.001  -0.011  -0.000  -0.001
  0.056   0.024   0.002   0.020   0.022   0.001  -0.013  -0.014
 -0.007  -0.004   0.001  -0.030   0.008  -0.001   0.021  -0.009
  0.010   0.007   0.008  -0.007  -0.040  -0.002   0.001   0.025
 pseudopotential strength for first ion, spin component:           2
 -4.355 -19.946   0.016   0.014  -0.025  -0.008  -0.018   0.033
-19.946   7.786  -0.004   0.012  -0.020   0.004   0.002  -0.004
  0.016  -0.004 -23.718  -0.015  -0.005   7.961   0.011   0.004
  0.014   0.012  -0.015 -23.589  -0.007   0.011   7.876   0.005
 -0.025  -0.020  -0.005  -0.007 -23.696   0.004   0.005   7.950
 -0.008   0.004   7.961   0.011   0.004   6.203  -0.004   0.000
 -0.018   0.002   0.011   7.876   0.005  -0.004   6.227  -0.001
  0.033  -0.004   0.004   0.005   7.950   0.000  -0.001   6.201
  0.001  -0.006  -0.020   0.001   0.009   0.015  -0.001  -0.003
 -0.006  -0.007   0.021   0.005   0.001  -0.011  -0.001  -0.001
  0.042   0.021  -0.000   0.017   0.017   0.003  -0.011  -0.011
 -0.004  -0.004   0.001  -0.024   0.007  -0.001   0.017  -0.009
  0.004   0.006   0.004  -0.007  -0.034   0.002   0.001   0.021
  0.001  -0.007  -0.024   0.001   0.011   0.018  -0.001  -0.003
 -0.008  -0.008   0.025   0.006   0.001  -0.013   0.000  -0.001
  0.052   0.025   0.000   0.020   0.020   0.003  -0.013  -0.013
 -0.005  -0.004   0.001  -0.030   0.009  -0.001   0.020  -0.010
  0.005   0.007   0.005  -0.008  -0.041   0.001   0.002   0.025
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138  -0.001  -0.001   0.001  -0.001  -0.002   0.003  -0.005  -0.018   0.016   0.004   0.002   0.005   0.017  -0.017
 -0.138   1.314  -0.006  -0.008   0.010   0.115  -0.013   0.028  -0.240  -0.365   0.076   0.075   0.335   0.171   0.263  -0.009
 -0.001  -0.006   1.963  -0.000   0.000  -0.084  -0.002  -0.000   0.001  -0.052  -0.027   0.002  -0.060   0.004   0.043   0.026
 -0.001  -0.008  -0.000   1.961   0.000  -0.002  -0.087   0.001   0.001   0.002  -0.023   0.010   0.036  -0.001  -0.002   0.017
  0.001   0.010   0.000   0.000   1.961   0.000   0.001  -0.086  -0.012   0.001  -0.021   0.026   0.046   0.009  -0.001   0.016
 -0.001   0.115  -0.084  -0.002   0.000   0.128  -0.012  -0.011  -0.075  -0.230  -0.212   0.017  -0.430   0.045   0.157   0.134
 -0.002  -0.013  -0.002  -0.087   0.001  -0.012   0.182   0.004   0.010   0.050  -0.089  -0.026   0.207  -0.009  -0.045   0.073
  0.003   0.028  -0.000   0.001  -0.086  -0.011   0.004   0.182  -0.019   0.015  -0.102   0.275   0.230   0.011  -0.011   0.081
 -0.005  -0.240   0.001   0.001  -0.012  -0.075   0.010  -0.019   2.072   0.295   0.469  -0.408   0.290  -1.199  -0.211  -0.323
 -0.018  -0.365  -0.052   0.002   0.001  -0.230   0.050   0.015   0.295   2.611   0.675  -0.154   1.087  -0.209  -1.525  -0.443
  0.016   0.076  -0.027  -0.023  -0.021  -0.212  -0.089  -0.102   0.469   0.675   6.355  -0.115  -0.774  -0.323  -0.441  -3.893
  0.004   0.075   0.002   0.010   0.026   0.017  -0.026   0.275  -0.408  -0.154  -0.115   2.833   0.046   0.271   0.118   0.099
  0.002   0.335  -0.060   0.036   0.046  -0.430   0.207   0.230   0.290   1.087  -0.774   0.046   6.649  -0.188  -0.743   0.554
  0.005   0.171   0.004  -0.001   0.009   0.045  -0.009   0.011  -1.199  -0.209  -0.323   0.271  -0.188   0.710   0.153   0.215
  0.017   0.263   0.043  -0.002  -0.001   0.157  -0.045  -0.011  -0.211  -1.525  -0.441   0.118  -0.743   0.153   0.927   0.288
 -0.017  -0.009   0.026   0.017   0.016   0.134   0.073   0.081  -0.323  -0.443  -3.893   0.099   0.554   0.215   0.288   2.457
 -0.002  -0.065  -0.002  -0.003  -0.028  -0.011   0.015  -0.180   0.273   0.118   0.100  -1.722  -0.056  -0.181  -0.085  -0.078
 -0.004  -0.262   0.057  -0.033  -0.036   0.282  -0.150  -0.171  -0.189  -0.739   0.554  -0.059  -4.242   0.121   0.506  -0.389
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.005  -0.000  -0.000  -0.000  -0.003   0.000  -0.000   0.007   0.005  -0.005   0.002  -0.007  -0.001  -0.001   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003  -0.002   0.002  -0.000   0.003   0.002   0.002  -0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000   0.000  -0.001
 -0.000  -0.003   0.000   0.000   0.000   0.002  -0.000   0.000  -0.004  -0.003   0.003  -0.001   0.004  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.007  -0.003  -0.000  -0.000  -0.004   0.000  -0.000   0.004   0.005  -0.005   0.002  -0.006   0.004   0.001  -0.001
  0.000   0.005  -0.002   0.000  -0.000  -0.003   0.000  -0.000   0.005   0.003  -0.002   0.001  -0.005   0.001   0.002  -0.002
 -0.000  -0.005   0.002  -0.000   0.001   0.003   0.000   0.001  -0.005  -0.002  -0.004  -0.001   0.003  -0.002  -0.002   0.007
 -0.000   0.002  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.002   0.001  -0.001  -0.001  -0.001  -0.000  -0.001  -0.000
  0.000  -0.007   0.003   0.001   0.001   0.004   0.000   0.001  -0.006  -0.005   0.003  -0.001   0.001  -0.003  -0.001   0.001
 -0.000  -0.001   0.002   0.000   0.000  -0.000   0.000   0.000   0.004   0.001  -0.002  -0.000  -0.003  -0.002  -0.000   0.000
 -0.000  -0.001   0.002  -0.000   0.000  -0.000   0.000   0.000   0.001   0.002  -0.002  -0.001  -0.001  -0.000  -0.001   0.001
 -0.000   0.001  -0.002   0.000  -0.001   0.000  -0.000  -0.000  -0.001  -0.002   0.007  -0.000   0.001   0.000   0.001  -0.005
  0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.001  -0.000   0.000   0.001   0.000
 -0.000   0.001  -0.002  -0.001  -0.001   0.000  -0.000  -0.000  -0.002  -0.001   0.002  -0.000   0.005   0.001   0.000  -0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------




 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.193   6.226   1.565   9.984
    2        2.245   6.332   1.831  10.408
    3        2.247   6.346   1.837  10.430
    4        2.314   6.490   2.119  10.923
    5        2.232   6.294   1.897  10.423
    6        2.279   6.417   2.038  10.734
    7        2.300   6.395   2.107  10.802
    8        2.251   6.343   1.803  10.398
    9        2.259   6.350   1.795  10.404
   10        2.221   6.272   1.757  10.251
   11        2.283   6.409   1.951  10.642
   12        2.247   6.363   1.815  10.425
   13        2.225   6.323   1.752  10.301
   14        2.289   6.444   2.085  10.818
   15        2.254   6.366   1.783  10.404
   16        2.217   6.275   1.654  10.146
   17        2.246   6.345   1.842  10.433
   18        2.178   6.210   1.553   9.941
   19        2.253   6.357   1.776  10.386
   20        2.245   6.342   1.791  10.379
   21        2.267   6.392   1.889  10.549
   22        2.299   6.428   2.064  10.791
   23        2.361   6.520   2.392  11.274
   24        2.263   6.374   1.901  10.538
   25        2.220   6.293   1.621  10.134
   26        2.259   6.348   1.952  10.559
   27        2.243   6.306   1.839  10.388
   28        2.240   6.343   1.833  10.417
   29        2.192   6.241   1.769  10.203
   30        2.239   6.336   1.742  10.317
   31        2.244   6.350   1.759  10.353
   32        2.272   6.409   2.097  10.779
   33        2.256   6.362   1.831  10.448
   34        2.245   6.333   1.757  10.336
   35        2.233   6.313   1.764  10.310
   36        1.619   3.601   0.000   5.220
   37        1.580   3.504   0.000   5.084
   38        1.572   3.462   0.000   5.035
   39        1.589   3.623   0.000   5.212
   40        1.595   3.638   0.000   5.233
   41        1.608   3.583   0.000   5.191
   42        1.600   3.633   0.000   5.233
   43        1.571   3.495   0.000   5.065
   44        1.574   3.536   0.000   5.110
   45        1.628   3.140   0.000   4.768
   46        1.622   3.208   0.000   4.830
   47        1.591   3.588   0.000   5.179
   48        1.594   3.553   0.000   5.147
   49        1.577   3.452   0.000   5.029
   50        1.620   3.718   0.000   5.338
   51        1.590   3.567   0.000   5.157
   52        1.621   3.607   0.000   5.228
   53        1.587   3.538   0.000   5.126
   54        1.607   3.310   0.000   4.917
   55        1.575   3.443   0.000   5.017
   56        1.588   3.553   0.000   5.141
   57        1.572   3.472   0.000   5.045
   58        1.582   3.562   0.000   5.144
   59        1.623   3.675   0.000   5.298
   60        1.579   3.551   0.000   5.130
   61        1.592   3.635   0.000   5.226
   62        1.571   3.412   0.000   4.984
   63        1.611   3.201   0.000   4.812
   64        1.596   3.643   0.000   5.238
   65        1.591   3.610   0.000   5.201
   66        1.568   3.469   0.000   5.037
   67        1.597   3.586   0.000   5.184
   68        1.590   3.572   0.000   5.163
   69        1.606   3.295   0.000   4.902
   70        1.580   3.522   0.000   5.102
   71        1.572   3.376   0.000   4.947
   72        1.598   3.582   0.000   5.180
   73        1.600   3.584   0.000   5.184
   74        1.573   3.463   0.000   5.035
   75        1.598   3.649   0.000   5.247
   76        1.577   3.526   0.000   5.103
   77        1.588   3.605   0.000   5.193
   78        1.583   3.537   0.000   5.120
   79        1.581   3.540   0.000   5.122
   80        1.590   3.576   0.000   5.166
   81        1.575   3.459   0.000   5.034
   82        1.602   3.664   0.000   5.266
   83        1.576   3.435   0.000   5.011
   84        1.605   3.606   0.000   5.211
   85        1.596   3.626   0.000   5.222
   86        1.598   3.619   0.000   5.217
   87        1.572   3.506   0.000   5.078
   88        1.589   3.521   0.000   5.110
   89        1.607   3.672   0.000   5.279
   90        1.578   3.485   0.000   5.064
   91        1.573   3.462   0.000   5.035
   92        1.588   3.515   0.000   5.103
   93        1.578   3.545   0.000   5.123
   94        1.598   3.654   0.000   5.252
   95        1.594   3.601   0.000   5.195
   96        1.582   3.549   0.000   5.130
   97        1.572   3.484   0.000   5.057
   98        1.582   3.510   0.000   5.092
   99        1.577   3.497   0.000   5.074
  100        1.572   3.488   0.000   5.060
  101        1.589   3.609   0.000   5.198
  102        1.592   3.608   0.000   5.200
  103        1.598   3.611   0.000   5.209
  104        1.581   3.463   0.000   5.044
  105        1.600   3.648   0.000   5.248
  106        1.573   3.425   0.000   4.998
  107        1.604   3.591   0.000   5.196
--------------------------------------------------
tot        193.295 476.497  64.965 734.757



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.024   0.026
    2        0.000   0.000  -0.012  -0.011
    3        0.004   0.004   0.086   0.094
    4       -0.000  -0.000  -0.000  -0.001
    5       -0.001  -0.004  -0.109  -0.114
    6       -0.001  -0.004  -0.026  -0.032
    7        0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.002  -0.002
    9        0.000   0.002   0.003   0.005
   10        0.001   0.002   0.032   0.036
   11        0.000   0.000  -0.000   0.000
   12       -0.000  -0.000  -0.003  -0.003
   13       -0.000  -0.000   0.000   0.000
   14       -0.000  -0.000  -0.001  -0.001
   15       -0.000  -0.000   0.000   0.000
   16        0.000   0.000   0.002   0.002
   17       -0.000  -0.000   0.000  -0.000
   18        0.000  -0.001  -0.023  -0.023
   19       -0.000  -0.000  -0.000  -0.001
   20       -0.000  -0.000  -0.003  -0.004
   21       -0.000  -0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.001  -0.001
   24        0.000  -0.000   0.002   0.002
   25        0.000  -0.000   0.000   0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.007   0.007   0.087   0.101
   28       -0.000  -0.000  -0.003  -0.003
   29       -0.006  -0.008  -0.626  -0.640
   30       -0.000  -0.001   0.000  -0.001
   31        0.000   0.000  -0.000  -0.000
   32       -0.000  -0.001  -0.036  -0.037
   33       -0.002  -0.008   0.049   0.039
   34        0.000   0.000   0.001   0.001
   35       -0.000  -0.000  -0.003  -0.003
   36       -0.000  -0.002   0.000  -0.002
   37        0.000   0.003   0.000   0.004
   38        0.000   0.004   0.000   0.004
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41        0.000  -0.002   0.000  -0.002
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.003  -0.131   0.000  -0.128
   46        0.018   0.210   0.000   0.228
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000  -0.002   0.000  -0.002
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.004   0.000  -0.004
   52        0.000   0.001   0.000   0.001
   53        0.000   0.000   0.000   0.000
   54       -0.029  -0.680   0.000  -0.708
   55       -0.000  -0.001   0.000  -0.001
   56        0.000   0.006   0.000   0.006
   57        0.000  -0.002   0.000  -0.002
   58        0.000   0.000   0.000   0.000
   59        0.000   0.006   0.000   0.006
   60       -0.003  -0.043   0.000  -0.045
   61       -0.000  -0.000   0.000  -0.000
   62       -0.000   0.001   0.000   0.001
   63        0.030   0.018   0.000   0.048
   64       -0.000  -0.001   0.000  -0.001
   65        0.000   0.000   0.000   0.001
   66       -0.000  -0.006   0.000  -0.006
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.001   0.000  -0.001
   69       -0.027  -0.629   0.000  -0.656
   70        0.000   0.002   0.000   0.003
   71        0.000   0.004   0.000   0.004
   72        0.000   0.002   0.000   0.002
   73       -0.000  -0.001   0.000  -0.001
   74        0.000   0.005   0.000   0.005
   75        0.000  -0.000   0.000  -0.000
   76       -0.000  -0.001   0.000  -0.001
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.004   0.000  -0.004
   79       -0.000  -0.001   0.000  -0.001
   80        0.000   0.000   0.000   0.000
   81        0.000   0.003   0.000   0.004
   82        0.000   0.000   0.000   0.000
   83        0.000   0.004   0.000   0.004
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86       -0.000   0.000   0.000   0.000
   87       -0.000  -0.007   0.000  -0.007
   88        0.000   0.000   0.000   0.000
   89       -0.000  -0.000   0.000  -0.000
   90       -0.000  -0.000   0.000  -0.000
   91       -0.000  -0.002   0.000  -0.002
   92       -0.000   0.000   0.000   0.000
   93        0.000   0.000   0.000   0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.001   0.000  -0.001
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.002   0.000   0.002
  100       -0.000  -0.001   0.000  -0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000   0.001   0.000   0.001
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.001   0.000   0.001
  107       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot         -0.003  -1.259  -0.561  -1.822
 
    CHARGE:  cpu time    0.1203: real time    0.1203
    FORLOC:  cpu time    0.0328: real time    0.0334
    FORHF :  cpu time  118.2116: real time  119.1485
    FORNL :  cpu time    0.8270: real time    0.8278
    STRESS:  cpu time    2.4404: real time    2.4451
    FORCOR:  cpu time    0.3594: real time    0.3665
    FORHAR:  cpu time    0.0859: real time    0.0940
    MIXING:  cpu time    0.0098: real time    0.0098
    OFIELD:  cpu time    0.0002: real time    0.0017

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -22064.07859-20520.07775-14566.73264   149.32482  -614.33241   412.38827
  Hartree  7102.08565  7896.59957 11948.16362    39.20962  -344.36952   288.91255
  E(xc)   -3323.36225 -3322.70928 -3321.59697     0.34225    -0.71239     0.36540
  Local     734.46462 -1550.59345-11513.83653  -180.72310   948.52553  -694.37178
  n-local -1088.85505 -1090.28689 -1075.78466    -6.59638    11.25305     1.31383
  augment  2272.12616  2268.75302  2263.00193     4.47692    -4.18176    -1.70645
  Kinetic 15990.35723 16009.48259 15926.35967     2.29036    -1.60758   -14.49658
  Fock    -2705.81407 -2707.37942 -2699.96826    -5.71753     6.41963     0.53608
  -------------------------------------------------------------------------------------
  Total      86.16693   153.03164   128.84940     2.60697     0.99454    -7.05868
  in kB     112.43823   199.68922   168.13409     3.40180     1.29776    -9.21079
  external pressure =      160.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.731E+02 0.255E+03 0.295E+02   -.773E+02 -.252E+03 -.269E+02   0.591E+00 0.130E+01 -.453E+00   -.385E-01 0.581E-01 0.276E-01
   0.129E+03 -.250E+03 0.198E+03   -.140E+03 0.247E+03 -.200E+03   0.277E+01 -.730E+00 0.492E+01   -.509E-01 0.479E-01 0.837E-02
   0.216E+03 -.545E+02 -.227E+03   -.209E+03 0.611E+02 0.231E+03   0.568E+00 -.360E+01 -.359E+01   0.102E+00 0.195E-01 0.142E-01
   -.134E+02 0.176E+03 -.634E+02   0.187E+02 -.186E+03 0.697E+02   -.382E+01 0.279E+01 -.254E+01   0.501E-01 0.499E-02 0.121E-01
   0.443E+02 -.213E+03 -.220E+03   -.420E+02 0.214E+03 0.222E+03   -.140E+01 -.934E+00 -.612E+01   0.348E-01 -.402E-03 0.685E-02
   -.164E+02 0.960E+02 -.132E+03   0.129E+02 -.110E+03 0.144E+03   0.115E+01 0.820E+01 -.261E+01   0.784E-01 -.129E-01 0.669E-01
   -.205E+03 0.223E+03 0.161E+03   0.207E+03 -.218E+03 -.166E+03   -.469E+01 0.409E+01 0.123E+01   -.434E-02 -.298E-01 0.619E-02
   -.184E+03 0.246E+02 -.337E+02   0.193E+03 -.273E+02 0.366E+02   -.526E+01 0.165E+01 0.296E+00   0.223E-01 0.447E-01 0.971E-02
   -.731E+02 0.808E+02 -.223E+03   0.737E+02 -.854E+02 0.221E+03   -.120E+01 0.213E+01 -.261E+01   -.665E-01 -.126E-01 0.720E-02
   0.738E+01 -.231E+03 -.125E+03   -.679E+01 0.233E+03 0.123E+03   -.301E+00 -.692E+01 0.786E+00   -.634E-01 -.387E-01 -.851E-01
   -.114E+03 0.232E+02 0.349E+02   0.110E+03 -.183E+02 -.385E+02   -.340E+01 -.676E+00 0.185E+01   -.336E-01 0.403E-01 -.131E-01
   0.130E+03 0.817E+02 -.112E+03   -.131E+03 -.806E+02 0.116E+03   -.715E-01 0.493E+00 -.348E+01   0.451E-01 -.558E-02 -.274E-01
   0.150E+03 -.895E+02 -.135E+03   -.161E+03 0.875E+02 0.140E+03   0.316E+01 -.115E+01 -.142E+01   0.607E-01 -.112E-01 -.168E-01
   -.488E+02 -.780E+02 0.303E+03   0.457E+02 0.782E+02 -.323E+03   -.113E+01 -.122E+01 0.729E+01   0.362E-01 0.133E-01 -.678E-02
   -.470E+02 0.118E+03 -.523E+02   0.476E+02 -.125E+03 0.529E+02   0.288E+00 0.372E+01 0.141E+01   0.187E-01 0.289E-01 0.107E-01
   -.183E+02 -.209E+03 0.245E+02   0.272E+02 0.215E+03 -.317E+02   0.827E-01 -.226E+01 0.152E+01   0.585E-02 -.457E-01 0.255E-01
   -.268E+03 0.110E+02 -.583E+02   0.274E+03 -.128E+02 0.619E+02   -.640E+01 0.128E+00 -.104E+01   -.159E-02 0.145E-01 -.418E-03
   0.865E+02 0.310E+02 0.518E+02   -.916E+02 -.307E+02 -.483E+02   0.813E+00 0.314E-02 -.480E+00   -.806E-02 0.203E-02 -.135E-01
   0.125E+03 0.146E+03 -.141E+03   -.130E+03 -.153E+03 0.145E+03   0.912E+00 0.409E+01 -.217E+01   0.249E-02 -.194E-01 -.214E-01
   0.116E+03 -.446E+02 0.171E+02   -.110E+03 0.513E+02 -.195E+02   0.173E+01 -.147E+01 0.130E+01   -.243E-02 0.163E-01 -.105E-01
   0.338E+01 0.169E+03 -.515E+02   -.328E+01 -.170E+03 0.599E+02   -.690E+00 0.436E+01 -.278E+01   0.542E-01 0.238E-01 -.194E-01
   -.160E+03 0.597E+02 -.480E+02   0.170E+03 -.600E+02 0.390E+02   -.451E+01 0.341E+01 -.366E-02   0.499E-01 -.268E-01 -.223E-01
   0.273E+03 0.986E+02 -.174E+03   -.281E+03 -.102E+03 0.174E+03   0.758E+01 0.369E+01 -.250E+01   0.316E-01 0.982E-02 -.671E-02
   -.242E+03 -.510E+02 0.279E+02   0.249E+03 0.590E+02 -.274E+02   -.527E+01 -.811E+00 0.742E+00   -.316E-01 0.342E-01 -.292E-01
   -.124E+03 -.665E+02 -.828E+02   0.120E+03 0.626E+02 0.845E+02   -.239E+00 0.930E-02 -.218E+01   -.502E-01 -.493E-01 -.330E-01
   -.256E+02 -.119E+03 -.109E+03   0.265E+02 0.112E+03 0.113E+03   0.224E+01 -.364E+01 -.637E+00   -.347E-01 0.241E-01 -.122E-01
   0.668E+02 -.111E+03 0.869E+02   -.671E+02 0.115E+03 -.851E+02   0.936E+00 -.542E+01 0.123E-01   -.427E-01 0.124E-01 0.479E-01
   -.163E+01 -.150E+02 0.119E+03   0.716E-01 0.252E+02 -.120E+03   -.541E+00 -.384E+01 0.171E+01   0.143E-01 -.445E-02 0.196E-01
   0.581E+02 -.129E+02 -.617E+02   -.643E+02 0.861E+01 0.657E+02   0.152E+01 0.180E+01 -.130E+01   -.745E-02 0.110E-01 0.152E-01
   -.459E+02 -.846E+02 0.291E+03   0.446E+02 0.931E+02 -.298E+03   -.542E+00 -.153E+01 0.453E+01   0.997E-01 -.657E-02 -.186E-01
   0.718E+02 0.923E+02 0.380E+02   -.748E+02 -.919E+02 -.389E+02   0.213E+01 0.706E+00 -.279E+00   0.389E-01 -.248E-01 0.349E-02
   -.917E+02 -.604E+02 0.132E+03   0.113E+03 0.567E+02 -.129E+03   -.988E+01 0.184E-01 -.829E+00   0.493E-01 0.311E-01 0.452E-02
   -.177E+03 -.113E+03 0.232E+02   0.178E+03 0.112E+03 -.237E+02   -.137E+01 -.175E+01 -.100E+01   -.367E-01 -.270E-01 -.571E-01
   -.556E+02 0.112E+03 -.267E+02   0.595E+02 -.115E+03 0.222E+02   0.374E+00 0.176E+01 -.231E+01   -.464E-01 -.223E-01 0.157E-01
   -.150E+03 -.725E+02 0.291E+03   0.146E+03 0.743E+02 -.309E+03   -.722E+00 -.410E+00 0.641E+01   -.340E-01 0.586E-01 0.531E-03
   0.678E+01 0.386E+02 -.528E+02   -.720E+01 -.461E+02 0.623E+02   0.924E-01 0.552E+01 -.996E+01   -.424E-01 -.315E-01 -.705E-02
   0.513E+01 0.198E+03 0.724E+02   -.611E+01 -.208E+03 -.826E+02   0.166E+01 0.543E+01 0.114E+02   -.205E-01 0.169E-01 -.158E-01
   -.177E+02 -.136E+03 0.289E+02   0.161E+02 0.140E+03 -.364E+02   0.248E+01 -.734E+00 0.836E+01   -.213E-01 0.168E-01 0.183E-02
   0.643E+02 -.304E+02 0.764E+02   -.678E+02 0.320E+02 -.841E+02   0.358E+01 -.482E+00 0.370E+01   0.301E-01 -.541E-02 -.946E-02
   0.403E+02 0.173E+03 0.219E+03   -.422E+02 -.182E+03 -.236E+03   0.183E+01 0.299E+01 0.993E+01   0.242E-01 0.299E-02 -.261E-02
   0.476E+02 -.161E+03 0.232E+03   -.501E+02 0.170E+03 -.257E+03   0.212E+01 -.533E+01 0.184E+02   0.159E-01 0.416E-02 -.396E-02
   -.344E+02 -.724E+02 0.104E+03   0.371E+02 0.779E+02 -.116E+03   -.319E+01 -.131E+01 0.108E+02   0.996E-02 -.634E-02 0.160E-01
   -.874E+02 0.106E+03 0.752E+02   0.927E+02 -.109E+03 -.796E+02   -.518E+01 -.354E+00 0.348E+01   -.523E-02 -.976E-02 0.264E-02
   -.490E+02 -.175E+02 0.624E+02   0.511E+02 0.216E+02 -.695E+02   -.214E+01 -.288E+01 0.694E+01   0.540E-02 0.176E-01 0.125E-02
   0.112E+02 0.144E+03 -.116E+02   -.292E+02 -.146E+03 0.145E+02   0.184E+02 -.315E+00 -.139E+01   -.556E-01 0.545E-01 0.394E-01
   0.342E+02 -.152E+03 -.362E+02   -.472E+02 0.153E+03 0.449E+02   0.111E+02 0.360E+01 -.879E+01   -.718E-01 -.777E-01 0.562E-01
   0.844E+02 -.199E+02 -.150E+03   -.943E+02 0.238E+02 0.159E+03   0.981E+01 -.535E+01 -.355E+01   -.190E-01 0.214E-01 0.517E-02
   -.371E+02 0.166E+03 -.133E+03   0.502E+02 -.179E+03 0.139E+03   -.124E+02 0.615E+01 -.471E+01   0.465E-01 -.952E-03 -.890E-03
   0.291E+02 0.292E+02 -.729E+02   -.295E+02 -.282E+02 0.829E+02   0.765E+00 -.744E+00 -.110E+02   0.356E-01 -.748E-02 0.120E-01
   -.111E+03 -.106E+03 -.249E+03   0.126E+03 0.112E+03 0.272E+03   -.109E+02 0.734E+00 -.108E+02   0.209E-01 0.550E-02 0.295E-02
   -.889E+02 -.168E+02 -.171E+03   0.955E+02 0.215E+02 0.184E+03   -.621E+01 -.319E+01 -.124E+02   0.149E-01 0.275E-01 0.161E-01
   -.162E+03 -.280E+03 -.126E+03   0.176E+03 0.308E+03 0.136E+03   -.119E+02 -.149E+02 -.109E+02   -.540E-02 -.442E-01 0.244E-01
   -.949E+02 -.167E+03 -.115E+02   0.996E+02 0.182E+03 0.129E+02   -.407E+01 -.904E+01 -.214E+01   -.125E-02 0.756E-02 0.320E-02
   -.521E+02 -.487E+02 -.335E+02   0.551E+02 0.528E+02 0.357E+02   -.210E+01 -.302E+01 0.340E+01   -.578E-01 -.236E-01 0.179E-01
   -.210E+02 0.293E+02 -.507E+02   0.247E+02 -.262E+02 0.599E+02   -.257E+01 -.357E+01 -.982E+01   -.183E-01 0.157E-03 0.126E-01
   0.763E+02 -.567E+02 -.175E+03   -.825E+02 0.589E+02 0.190E+03   0.511E+01 -.171E+01 -.845E+01   -.282E-01 0.200E-01 0.124E-02
   -.121E+02 -.181E+02 -.849E+01   0.180E+02 0.243E+02 0.122E+02   -.612E+01 -.641E+01 -.389E+01   0.360E-01 0.258E-02 0.149E-01
   0.824E+01 0.113E+02 -.803E+02   -.409E+01 -.110E+02 0.814E+02   -.595E+01 -.438E+00 0.147E+01   0.237E-01 -.491E-02 0.721E-02
   0.191E+03 0.327E+02 0.308E+02   -.214E+03 -.403E+02 -.336E+02   0.859E+01 0.538E+01 -.800E+00   0.209E-01 0.697E-02 0.583E-02
   0.887E+02 -.622E+01 -.217E+02   -.967E+02 0.558E+01 0.214E+02   0.368E+01 0.633E+00 0.507E+00   0.310E-01 -.102E-01 -.285E-01
   -.111E+03 0.834E+02 -.945E+02   0.119E+03 -.877E+02 0.103E+03   -.482E+01 0.369E+01 -.542E+01   -.138E-02 -.189E-01 0.240E-02
   -.523E+02 0.771E+01 -.262E+02   0.512E+02 -.152E+02 0.284E+02   0.167E+01 0.788E+01 -.967E+00   0.684E-02 0.232E-01 0.179E-02
   -.116E+03 0.343E+01 0.878E+02   0.125E+03 0.219E+01 -.938E+02   -.497E+01 -.724E+01 0.229E+01   -.341E-01 -.137E+00 0.208E-01
   0.195E+03 0.647E+02 0.523E+02   -.206E+03 -.685E+02 -.520E+02   0.413E+01 0.347E+01 0.726E+00   0.131E-01 0.140E-01 0.146E-01
   -.190E+02 0.308E+02 0.662E+02   0.210E+02 -.405E+02 -.693E+02   0.364E+01 0.821E+01 0.215E+01   -.898E-02 0.617E-02 0.644E-02
   0.388E+02 -.205E+02 -.837E+01   -.402E+02 0.184E+02 0.111E+02   0.125E+01 0.255E+01 -.280E+01   0.578E-01 0.311E-03 0.205E-01
   0.140E+03 0.613E+02 0.128E+03   -.160E+03 -.602E+02 -.134E+03   0.140E+02 -.184E+01 0.465E+01   0.231E-01 -.102E-01 0.507E-02
   0.123E+03 -.262E+02 -.915E+01   -.134E+03 0.248E+02 0.121E+02   0.314E+01 0.102E+01 -.126E+01   0.261E-01 0.121E-01 0.623E-02
   -.111E+03 0.317E+02 0.153E+03   0.116E+03 -.402E+02 -.161E+03   -.707E+01 0.731E+01 0.584E+01   0.219E-02 -.407E-01 -.301E-01
   -.433E+02 0.810E+02 0.220E+03   0.408E+02 -.831E+02 -.235E+03   0.295E+01 0.151E+01 0.111E+02   -.340E-01 -.418E-02 0.114E-01
   -.539E+01 -.380E+02 0.803E+02   0.219E+01 0.391E+02 -.833E+02   0.404E+01 -.113E+01 0.266E+01   -.147E-01 0.314E-01 0.451E-02
   0.938E+02 0.874E+02 0.354E+02   -.104E+03 -.992E+02 -.371E+02   0.964E+01 0.527E+01 0.294E+01   -.230E-01 0.335E-02 0.234E-01
   0.157E+03 0.201E+03 0.155E+03   -.172E+03 -.217E+03 -.164E+03   0.124E+02 0.919E+01 0.744E+01   -.561E-02 -.165E-01 0.657E-02
   0.370E+02 -.126E+03 0.111E+03   -.404E+02 0.132E+03 -.117E+03   0.348E+01 -.476E+01 0.467E+01   0.707E-03 0.943E-02 0.346E-02
   0.210E+02 0.488E+02 0.236E+03   -.213E+02 -.522E+02 -.252E+03   -.816E-01 -.608E+00 0.115E+02   0.360E-01 0.168E-01 -.242E-02
   -.660E+01 -.108E+02 0.178E+03   0.564E+01 0.139E+02 -.187E+03   0.124E+01 -.293E+01 0.680E+01   0.340E-01 -.196E-01 -.608E-02
   0.620E+01 -.249E+02 0.222E+03   -.422E+00 0.285E+02 -.238E+03   -.651E+01 -.466E+01 0.786E+01   0.172E-01 0.455E-02 -.351E-03
   -.738E+02 0.571E+02 0.142E+03   0.749E+02 -.611E+02 -.153E+03   -.712E+00 -.125E+01 0.106E+02   -.182E-01 0.266E-01 -.110E-01
   -.780E+01 0.287E+02 0.170E+03   0.222E+01 -.316E+02 -.183E+03   0.562E+01 0.320E+01 0.107E+02   -.241E-01 -.386E-01 -.890E-02
   -.875E+02 -.616E+02 0.161E+03   0.935E+02 0.657E+02 -.175E+03   -.521E+01 -.452E+00 0.135E+02   -.197E-01 0.132E-01 0.272E-02
   0.622E+02 0.758E+00 -.512E+02   -.668E+02 0.377E+01 0.581E+02   0.504E+01 -.556E+01 -.709E+01   -.940E-02 -.102E-01 -.120E-01
   0.434E+02 -.468E+02 -.103E+03   -.452E+02 0.536E+02 0.105E+03   0.211E+01 -.648E+01 -.652E+00   0.227E-02 -.163E-02 -.506E-02
   0.434E+02 -.864E+01 -.681E+02   -.426E+02 0.182E+01 0.760E+02   -.838E+00 0.973E+01 -.816E+01   -.251E-02 0.102E-01 -.404E-02
   0.521E+02 -.172E+03 -.157E+03   -.569E+02 0.191E+03 0.173E+03   0.398E+01 -.134E+02 -.110E+02   0.322E-01 -.523E-02 -.127E-01
   0.250E+02 -.101E+03 -.972E+02   -.249E+02 0.115E+03 0.101E+03   -.464E+00 -.905E+01 -.262E+01   0.197E-01 -.955E-02 -.509E-02
   -.247E+02 -.207E+03 -.122E+03   0.322E+02 0.224E+03 0.129E+03   -.747E+01 -.312E+01 -.738E+01   0.191E-01 0.145E-01 -.301E-02
   -.775E+02 -.458E+02 -.104E+03   0.773E+02 0.488E+02 0.112E+03   0.680E+00 -.237E+01 -.670E+01   -.201E-01 -.124E-01 -.260E-01
   0.143E+02 0.188E+03 -.122E+03   -.190E+02 -.201E+03 0.131E+03   0.394E+01 0.732E+01 -.947E+01   -.197E-01 -.628E-02 -.721E-02
   0.503E+02 0.482E+02 -.184E+03   -.617E+02 -.540E+02 0.203E+03   0.894E+01 0.370E+01 -.127E+02   -.131E-01 0.227E-01 -.702E-02
   0.641E+02 0.112E+02 -.118E+03   -.680E+02 -.946E+01 0.127E+03   0.545E+01 -.206E+01 -.927E+01   -.779E-02 -.916E-02 -.111E-01
   0.117E+03 0.102E+02 -.108E+03   -.122E+03 -.144E+02 0.114E+03   0.466E+01 0.494E+01 -.557E+01   0.992E-02 -.875E-02 -.228E-01
   0.126E+03 -.868E+02 -.939E+02   -.132E+03 0.968E+02 0.973E+02   0.176E+01 -.963E+01 0.177E+01   0.236E-02 0.109E-01 -.676E-02
   -.133E+02 0.630E+02 -.142E+03   0.149E+02 -.679E+02 0.148E+03   0.675E+00 0.454E+01 -.388E+01   0.290E-01 0.814E-02 -.615E-02
   -.117E+03 -.180E+02 -.147E+03   0.128E+03 0.181E+02 0.155E+03   -.618E+01 -.145E+00 -.515E+01   0.280E-01 -.122E-01 -.299E-02
   0.175E+03 0.381E+02 -.666E+02   -.192E+03 -.420E+02 0.675E+02   0.822E+01 0.343E+01 -.376E+00   0.174E-01 0.466E-02 -.276E-02
   -.397E+02 0.766E+02 -.140E+03   0.386E+02 -.853E+02 0.147E+03   -.149E+01 0.821E+01 -.611E+01   -.207E-01 0.126E-01 0.435E-02
   -.884E+02 -.452E+02 -.107E+03   0.902E+02 0.444E+02 0.108E+03   -.443E+00 0.975E+00 0.643E+00   -.333E-01 -.230E-01 -.110E-01
   0.146E+03 0.848E+01 -.641E+02   -.158E+03 -.889E+01 0.688E+02   0.816E+01 0.625E+00 -.557E+01   -.189E-01 0.134E-01 -.390E-02
   -.354E+02 0.377E+02 0.194E+03   0.331E+02 -.421E+02 -.209E+03   0.318E+01 0.418E+01 0.111E+02   -.278E-01 0.693E-02 -.124E-01
   0.677E+01 0.405E+02 0.411E+02   -.547E+01 -.486E+02 -.456E+02   -.148E+01 0.845E+01 0.453E+01   -.261E-01 -.183E-01 -.226E-01
   -.730E+02 0.658E+01 0.350E+02   0.789E+02 -.907E+01 -.333E+02   -.311E+01 0.273E+01 -.264E+01   -.155E-01 0.116E-01 -.723E-02
   0.895E+02 0.689E+02 0.162E+03   -.875E+02 -.730E+02 -.174E+03   -.456E+01 0.297E+01 0.499E+01   0.223E-01 0.402E-02 -.907E-02
   0.128E+03 0.772E+02 0.702E+02   -.137E+03 -.842E+02 -.792E+02   0.372E+01 0.550E+01 0.973E+01   0.240E-01 -.945E-02 -.113E-01
   -.116E+03 -.424E+02 0.667E+02   0.125E+03 0.475E+02 -.692E+02   -.455E+01 -.572E+01 0.329E+00   0.144E-01 0.572E-02 -.525E-02
   0.666E+02 -.633E+02 0.317E+02   -.780E+02 0.715E+02 -.298E+02   0.490E+01 -.690E+01 -.177E+01   0.689E-02 0.140E-01 -.111E-01
   -.432E+01 0.534E+01 0.393E+02   0.234E+01 -.892E+01 -.454E+02   0.102E+00 0.376E+01 0.667E+01   0.164E-02 -.227E-01 -.131E-01
   -.279E+03 0.103E+03 0.323E+01   0.305E+03 -.113E+03 -.778E+01   -.128E+02 0.826E+01 0.660E+01   0.111E-02 0.449E-02 -.403E-02
 -----------------------------------------------------------------------------------------------
   -.719E+02 -.140E+02 -.223E+02   -.568E-13 -.327E-12 -.646E-12   0.320E+02 0.220E+02 0.879E+01   0.258E+00 0.114E-01 -.889E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.12318      5.79302      2.40556        -3.628664      0.033324      1.817787
      0.21318      9.40097      2.47352        -9.256443      1.401700     -4.532878
      3.76243      1.87177      2.22302         2.014085      4.977934      5.814452
      3.55560      5.81815      2.25138         5.884740     -8.019310      5.375317
      3.68397      9.39223      2.25166         2.364613      1.973223      4.206250
      7.59182      2.03317      2.18302        -2.235606    -12.337303      7.525834
      7.39191      5.86270      2.58960         5.023497     -0.739683     -4.800811
      7.27413      9.61430      2.30646         8.671139     -3.069931      1.224084
     11.23841      0.12999      9.38278         1.136278     -4.874482      0.676134
     11.26200      3.43872      0.03165         0.192136      3.874655     -0.808182
     11.28146      7.43410      0.14098        -0.419249      3.611543     -4.473271
      3.77838      0.25169      9.45006        -0.690747     -0.763228      4.434125
      3.90299      3.80714      9.44018        -9.286631      0.428500      4.139784
      3.82943      7.56840      0.30998        -0.809148      0.975013    -18.064552
      7.58656      0.14265      0.07219         0.121002     -6.992647     -0.203892
      7.40192      3.66413      0.16560         5.110403      5.462513     -5.633049
      7.45055      7.58978      9.48638         6.793461     -1.482491      2.060077
      2.05837     11.26089      7.14662        -3.587612     -0.033262      1.380125
      1.98345      3.91009      6.99620        -4.437997     -6.225348      3.588553
      1.82489      7.25757      7.26386         3.853802      5.427533     -1.471922
      5.77302      0.06483      7.08644         0.503538     -2.958683      6.308728
      5.45525      4.01210      7.31397         9.754942     -2.285721     -5.549859
      5.87452      7.59611      7.12079       -10.166145     -6.384687      3.882918
      9.13059     11.23649      7.14746         7.890751      6.254965      0.044121
      9.51119      3.89532      7.07598        -1.863640     -1.660403      1.869363
      9.71478      7.67923      7.04658        -1.077639     -3.453353      3.949493
      1.92877      1.74880      4.57699        -1.156128      6.201145      0.444785
      2.18361      5.43377      4.75871        -0.494129      7.915391     -1.991410
      2.08799      9.58901      4.71536        -4.252279     -3.132474      2.431774
      5.79782      1.83504      5.05865         0.116598      6.456860     -7.816137
      5.78621      5.73354      4.85594        -2.794227     -0.659849     -0.575037
      5.40176      9.54116      5.01314        17.880568     -2.713954      1.177166
      9.39613      1.90516      4.74046         2.692498      1.892726      0.173882
      9.38551      5.86325      4.79916         2.420259     -3.547508     -0.936265
      9.48349      9.49621      5.14504        -1.197454      1.888341    -15.274145
     11.22634      1.83425      0.19369        -0.350815     -1.093967     -1.981087
      0.05166      5.64182      0.37218         0.916532     -3.501031      3.038564
      0.02658      9.32015      0.18510         1.221376      3.190739      2.201416
      3.75908      2.02965      0.45328         0.679340      1.001251     -3.565304
      3.68166      5.81272      0.54819         0.159920     -5.796035     -5.993517
      3.68692      9.38101      0.62162        -0.056066      3.383429     -3.382019
      7.56445      1.82180      0.23675        -0.980869      4.076296      0.626135
      7.56625      5.79351      0.56033        -0.712456     -3.780724     -0.390068
      7.46268      9.40713      0.31480        -0.357952      0.872798      0.848881
      0.00000      0.75475      2.14812         3.110098     -2.382041      1.339668
      0.00000      3.01905      2.14812        -0.318906      5.336192     -1.362731
     11.18971      7.61788      1.88911         1.305614     -2.287030      5.277285
      4.16018      0.28125      1.83676        -1.049317     -6.583756     -0.016340
      3.66105      3.79508      2.27007         0.558642      0.105468     -2.673343
      4.01797      7.41342      1.87695         1.912248      7.263001     11.261020
      7.65458      0.02590      1.93138        -0.432994      1.104956     -1.063390
      7.91816      3.52539      1.98394         1.016129     11.515911     -1.990809
      7.50181      7.46948      2.19457         0.069688      4.896621     -1.090862
     11.18662      2.05568      4.08488         0.593993      0.644087      6.297219
      0.04172      5.79910      4.49303         0.798608     -0.993834     -2.126354
      0.15502      9.55139      4.15954        -0.448093      0.203457      5.304448
      3.78643      1.98682      4.43927        -1.079632     -1.173619     -0.711027
      4.00954      5.68151      4.14142        -2.678519     -0.242476      2.820000
      3.95089      9.38643      4.68278       -12.269483     -1.375129     -3.685695
      7.71146      1.88214      4.22356        -3.965239      0.068401      0.207015
      7.47909      5.67227      4.41715         2.432875     -0.140928      2.513624
      7.50370      9.24931      4.31746         0.831495      1.638877      1.148012
      1.13216      1.88691      2.64153         2.448961     -2.859758     -3.523224
      2.00754      5.66075      2.76173        -6.891311      0.192607      1.191612
      1.90096      9.12762      2.78461         6.283140     -0.286786     -0.650592
      5.73216      1.89931      2.76829         0.002617      0.816892     -0.506356
      5.76155      5.81921      2.88428        -4.070433     -1.091511     -0.889750
      5.69592      9.51622      2.74698        -7.694875     -0.199954      1.548275
      9.56586      1.72469      2.83296        -3.572251     -0.209918     -1.245564
      9.48775      5.71061      3.02722         0.860112     -0.378917     -1.969782
      9.46917      9.58908      2.81150         1.431596     -0.157945      0.093729
      1.72187      0.15522      4.84499         0.575725     -5.782797      1.691860
      1.65971      3.89245      5.15710         0.044495     -5.189860     -0.099835
      1.90682      7.33201      5.24006         0.671166      0.984296     -0.599877
      5.64520      0.08036      5.31498        -0.373403     -4.222685     -2.656880
      5.62318      3.68006      5.38216         0.513635     -0.204086     -1.097462
      5.86054      7.58174      5.40639        -1.688331     -1.717181     -6.957833
      9.39144      0.14966      5.12449         0.228549     -5.544929      1.731924
      9.25235      3.92306      5.30502         0.846472      0.793325     -0.731224
      9.70655      7.58185      5.10036         0.043940      3.674219      1.815094
      1.87542      1.83737      6.73517         1.233487     -1.902889     -1.221872
      1.94860      5.58261      6.67232         0.627759     -0.644399      1.112580
      1.99912      9.31289      6.78752        -0.136160      4.442942     -1.476970
      5.59084      1.72467      6.78163        -0.133164      3.241834      3.825198
      5.57840      5.56132      6.71431        -0.493918      3.475101      1.156380
      5.95469      9.17266      6.86445        -0.995670     13.439837     -0.626051
      9.35278      1.83479      6.69837         0.541719      0.195726      0.745641
      9.43646      6.00969      7.04419        -0.199511     -4.044456     -1.777361
      9.10668      9.48200      6.76080        -1.176511     -1.671659      4.473996
      1.87888      0.18832      9.34093         2.411718     -0.614617     -1.818854
      2.01393      3.57669      9.13736         0.742614      1.426827     -0.809580
      2.18465      7.74751      9.02351        -3.782479     -0.992272      5.568474
      5.64241     11.30532      9.03145         2.470016      0.278353      2.129285
      5.57410      3.81602      9.14152         3.462906     -0.106224      1.885992
      5.86501      7.45473      9.16241        -7.635535     -0.025134      0.517482
      9.46365     11.13339      9.16958        -2.991774      0.691219     -0.384994
      9.21927      3.64726      9.03401         1.328837      0.371104      2.123276
      9.58808      7.50688      9.40899        -3.403831      0.344138     -1.764021
     11.31186     11.16006      7.62649         1.413458      0.425452     -1.891789
      0.07671      3.53192      7.49147        -0.425168      1.640878      0.717739
     11.28626      7.42690      7.73199         2.322277      0.662248     -1.398185
      3.95417     11.30785      7.78213        -3.208901     -0.735625     -6.246185
      3.81821      3.73255      7.30249        -4.567607     -0.758992      2.203500
      3.59768      7.58794      7.61903         3.773722     -1.487536     -2.087150
      7.61530      0.20520      7.67282        -5.867617      0.308230     -0.067933
      7.57111      3.67680      7.40767        -1.918225      0.704604      1.656687
      7.39039      7.30649      7.36471        10.970968     -0.671661      3.066514
 -----------------------------------------------------------------------------------
    total drift:                               -0.069910      0.154637     -0.077095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1110.37833497 eV

  energy  without entropy=    -1110.37833497  energy(sigma->0) =    -1110.37833497
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7975: real time    2.8060


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0397: real time    0.0554
    FEWALD:  cpu time    0.0031: real time    0.0037

 real space projection operators:
  total allocation   :      26270.52 KBytes
  max/ min on nodes  :       2197.86       2171.36

    ORTHCH:  cpu time    0.3298: real time    0.3301
     LOOP+:  cpu time 2382.8432: real time 2413.3529


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3190
    SETDIJ:  cpu time    2.5036: real time    2.5062
     EDDAV:  cpu time   59.2602: real time   60.0321
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1241: real time    0.1241
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.2087: real time   62.9840

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.2538864E+03  (-0.6134232E+03)
 number of electron     852.0000070 magnetization       1.1737691
 augmentation part      169.0161684 magnetization       1.1172180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -26091.72472521
  -exchange      EXHF   =      2628.45424436
  -V(xc)+E(xc)   XCENC  =      3220.61999514
  PAW double counting   =    114982.40315288  -113968.41480604
  entropy T*S    EENTRO =        -0.00158343
  eigenvalues    EBANDS =    -12968.02689921
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -856.49144687 eV

  energy without entropy =     -856.48986344  energy(sigma->0) =     -856.49065516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3732: real time    0.3763
    SETDIJ:  cpu time    2.4539: real time    2.4569
     EDDAV:  cpu time   57.9176: real time   58.6932
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1257: real time    0.1264
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.8730: real time   61.6553

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.2653201E+03  (-0.1937802E+03)
 number of electron     852.0000063 magnetization      -0.7042614
 augmentation part      164.8811906 magnetization      -0.5083166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25919.05915386
  -exchange      EXHF   =      2634.49573224
  -V(xc)+E(xc)   XCENC  =      3211.94198600
  PAW double counting   =    113598.47825084  -112616.08676219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13371.78072728
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1121.81149962 eV

  energy without entropy =    -1121.81149962  energy(sigma->0) =    -1121.81149962
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3569: real time    0.3686
    SETDIJ:  cpu time    2.4393: real time    2.4559
     EDDAV:  cpu time   59.9557: real time   60.6253
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1239
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.8780: real time   63.5763

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.3085956E+02  (-0.2369441E+02)
 number of electron     852.0000059 magnetization       0.4225569
 augmentation part      165.6572841 magnetization       0.4051565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25858.44863577
  -exchange      EXHF   =      2657.69139560
  -V(xc)+E(xc)   XCENC  =      3212.08028883
  PAW double counting   =    110146.00308255  -109178.07868482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13472.11767927
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1152.67105823 eV

  energy without entropy =    -1152.67105823  energy(sigma->0) =    -1152.67105823
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3845: real time    0.3890
    SETDIJ:  cpu time    2.4400: real time    2.4515
     EDDAV:  cpu time   60.7611: real time   61.5221
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1214
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   63.7100: real time   64.4870

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) : 0.7918663E+00  (-0.2003037E+01)
 number of electron     852.0000057 magnetization      -0.2535342
 augmentation part      164.5169509 magnetization      -0.2384981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25854.99669815
  -exchange      EXHF   =      2655.83548660
  -V(xc)+E(xc)   XCENC  =      3212.65254736
  PAW double counting   =    107669.28168205  -106716.08953962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13458.76184481
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.87919194 eV

  energy without entropy =    -1151.87919194  energy(sigma->0) =    -1151.87919194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3728: real time    0.3748
    SETDIJ:  cpu time    2.4395: real time    2.4399
     EDDAV:  cpu time   59.4705: real time   60.2493
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1262
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.4058: real time   63.1925

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.1075210E+00  (-0.4405960E+00)
 number of electron     852.0000056 magnetization       0.1521204
 augmentation part      164.0964617 magnetization       0.1566319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25859.65595497
  -exchange      EXHF   =      2652.20766739
  -V(xc)+E(xc)   XCENC  =      3212.62948361
  PAW double counting   =    106324.05078434  -105369.70113186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13451.71673608
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.98671293 eV

  energy without entropy =    -1151.98671293  energy(sigma->0) =    -1151.98671293
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3353: real time    0.3421
    SETDIJ:  cpu time    2.4852: real time    2.5175
     EDDAV:  cpu time   59.7741: real time   61.4953
       DOS:  cpu time    0.0009: real time    0.0012
    CHARGE:  cpu time    0.1208: real time    0.1224
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.7180: real time   64.4801

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1391402E+00  (-0.1029720E+00)
 number of electron     852.0000055 magnetization      -0.0912723
 augmentation part      164.1013349 magnetization      -0.0901995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25857.47758015
  -exchange      EXHF   =      2653.04708673
  -V(xc)+E(xc)   XCENC  =      3212.58792644
  PAW double counting   =    105666.94081037  -104710.32401013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13456.82098066
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.84757276 eV

  energy without entropy =    -1151.84757276  energy(sigma->0) =    -1151.84757276
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3763: real time    0.3823
    SETDIJ:  cpu time    2.4251: real time    2.4418
     EDDAV:  cpu time   60.6706: real time   61.3095
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1237
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.5973: real time   64.2598

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.3589389E-02  (-0.3307175E-01)
 number of electron     852.0000055 magnetization       0.0547633
 augmentation part      164.1365392 magnetization       0.0558097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25856.01471249
  -exchange      EXHF   =      2653.33029223
  -V(xc)+E(xc)   XCENC  =      3212.60276882
  PAW double counting   =    105260.90247847  -104303.21165918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13459.65950465
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.85116215 eV

  energy without entropy =    -1151.85116215  energy(sigma->0) =    -1151.85116215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3389: real time    0.3453
    SETDIJ:  cpu time    2.4324: real time    2.4565
     EDDAV:  cpu time   59.6277: real time   59.9635
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1245
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.5240: real time   62.8924

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1227686E-01  (-0.5710293E-02)
 number of electron     852.0000054 magnetization      -0.0328581
 augmentation part      164.1517436 magnetization      -0.0305276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25855.09157581
  -exchange      EXHF   =      2653.10774418
  -V(xc)+E(xc)   XCENC  =      3212.58113439
  PAW double counting   =    105012.96278206  -104054.66208991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13460.93605484
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83888529 eV

  energy without entropy =    -1151.83888529  energy(sigma->0) =    -1151.83888529
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3353: real time    0.3421
    SETDIJ:  cpu time    2.4359: real time    2.4440
     EDDAV:  cpu time   58.9997: real time   59.3594
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1213
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8946: real time   62.2692

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.5013882E-03  (-0.2473292E-02)
 number of electron     852.0000054 magnetization       0.0197147
 augmentation part      164.1670983 magnetization       0.0221895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25854.30560833
  -exchange      EXHF   =      2653.07287576
  -V(xc)+E(xc)   XCENC  =      3212.55722054
  PAW double counting   =    104868.21179997  -103909.61758222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13461.95626426
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83838390 eV

  energy without entropy =    -1151.83838390  energy(sigma->0) =    -1151.83838390
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3495: real time    0.3518
    SETDIJ:  cpu time    2.4388: real time    2.4535
     EDDAV:  cpu time   59.3636: real time   60.0719
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1216
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.2757: real time   63.0012

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.7488364E-03  (-0.7349117E-03)
 number of electron     852.0000054 magnetization      -0.0118290
 augmentation part      164.1790627 magnetization      -0.0095766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25853.84326395
  -exchange      EXHF   =      2653.08425457
  -V(xc)+E(xc)   XCENC  =      3212.54358392
  PAW double counting   =    104781.56258527  -103822.89020908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13462.49376043
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83763507 eV

  energy without entropy =    -1151.83763507  energy(sigma->0) =    -1151.83763507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3519: real time    0.3541
    SETDIJ:  cpu time    2.4468: real time    2.4516
     EDDAV:  cpu time   59.5054: real time   60.0159
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1237
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.4299: real time   62.9477

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6853060E-04  (-0.3114493E-03)
 number of electron     852.0000054 magnetization       0.0070972
 augmentation part      164.1837014 magnetization       0.0097198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25853.52950067
  -exchange      EXHF   =      2653.07913718
  -V(xc)+E(xc)   XCENC  =      3212.53323454
  PAW double counting   =    104728.52600977  -103769.89119122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13462.75456784
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83770360 eV

  energy without entropy =    -1151.83770360  energy(sigma->0) =    -1151.83770360
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3290: real time    0.3371
    SETDIJ:  cpu time    2.4339: real time    2.4640
     EDDAV:  cpu time   58.9102: real time   59.4463
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1224
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7977: real time   62.3722

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.7672295E-04  (-0.1142199E-03)
 number of electron     852.0000054 magnetization      -0.0042585
 augmentation part      164.1860270 magnetization      -0.0015381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25853.28104656
  -exchange      EXHF   =      2653.08094280
  -V(xc)+E(xc)   XCENC  =      3212.52604705
  PAW double counting   =    104696.36971059  -103737.79716278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13462.93544607
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83778032 eV

  energy without entropy =    -1151.83778032  energy(sigma->0) =    -1151.83778032
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3328: real time    0.3348
    SETDIJ:  cpu time    2.4459: real time    2.4466
     EDDAV:  cpu time   57.5263: real time   58.5794
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1172: real time    0.1173
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.4247: real time   61.4805

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1062232E-03  (-0.5947763E-04)
 number of electron     852.0000054 magnetization       0.0025549
 augmentation part      164.1873817 magnetization       0.0054982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25853.11943157
  -exchange      EXHF   =      2653.08014463
  -V(xc)+E(xc)   XCENC  =      3212.52135974
  PAW double counting   =    104676.92549485  -103718.40374798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.04088086
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83788654 eV

  energy without entropy =    -1151.83788654  energy(sigma->0) =    -1151.83788654
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3505: real time    0.3509
    SETDIJ:  cpu time    2.4276: real time    2.4380
     EDDAV:  cpu time   59.8448: real time   60.6364
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1530: real time    0.1544
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.7787: real time   63.5826

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.8336746E-04  (-0.3302984E-04)
 number of electron     852.0000054 magnetization      -0.0015331
 augmentation part      164.1878181 magnetization       0.0014504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25853.03870229
  -exchange      EXHF   =      2653.07790294
  -V(xc)+E(xc)   XCENC  =      3212.51837583
  PAW double counting   =    104665.25897630  -103706.77155671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.08214061
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83796991 eV

  energy without entropy =    -1151.83796991  energy(sigma->0) =    -1151.83796991
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3811: real time    0.3875
    SETDIJ:  cpu time    2.4391: real time    2.4452
     EDDAV:  cpu time   58.7181: real time   59.3790
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1254: real time    0.1261
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6660: real time   62.3401

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.6534474E-04  (-0.1716017E-04)
 number of electron     852.0000054 magnetization       0.0009197
 augmentation part      164.1879920 magnetization       0.0040768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.99088252
  -exchange      EXHF   =      2653.07803378
  -V(xc)+E(xc)   XCENC  =      3212.51646646
  PAW double counting   =    104658.26000888  -103699.79609263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.10474385
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83803525 eV

  energy without entropy =    -1151.83803525  energy(sigma->0) =    -1151.83803525
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3338: real time    0.3376
    SETDIJ:  cpu time    2.3891: real time    2.4549
     EDDAV:  cpu time   58.5895: real time   59.3525
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1267: real time    0.1267
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4416: real time   62.2743

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.4680789E-04  (-0.1035997E-04)
 number of electron     852.0000054 magnetization      -0.0005520
 augmentation part      164.1881034 magnetization       0.0026234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.95398608
  -exchange      EXHF   =      2653.07899783
  -V(xc)+E(xc)   XCENC  =      3212.51528979
  PAW double counting   =    104654.04636681  -103695.59943602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.12448904
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83808206 eV

  energy without entropy =    -1151.83808206  energy(sigma->0) =    -1151.83808206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3296: real time    0.3321
    SETDIJ:  cpu time    2.4703: real time    2.4823
     EDDAV:  cpu time   57.3100: real time   57.8090
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1222
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.2344: real time   60.7481

 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3456045E-04  (-0.7395279E-05)
 number of electron     852.0000054 magnetization       0.0003310
 augmentation part      164.1881286 magnetization       0.0036536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.93425076
  -exchange      EXHF   =      2653.07888860
  -V(xc)+E(xc)   XCENC  =      3212.51459272
  PAW double counting   =    104651.50339578  -103693.06645147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.13346614
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83811662 eV

  energy without entropy =    -1151.83811662  energy(sigma->0) =    -1151.83811662
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3961: real time    0.4104
    SETDIJ:  cpu time    2.4616: real time    2.4623
     EDDAV:  cpu time   58.4132: real time   58.8519
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1208
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3939: real time   61.8477

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2527390E-04  (-0.5162318E-05)
 number of electron     852.0000054 magnetization      -0.0001988
 augmentation part      164.1881639 magnetization       0.0031674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.92520445
  -exchange      EXHF   =      2653.07871236
  -V(xc)+E(xc)   XCENC  =      3212.51414615
  PAW double counting   =    104650.00110022  -103691.56962023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.13645060
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83814190 eV

  energy without entropy =    -1151.83814190  energy(sigma->0) =    -1151.83814190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3292: real time    0.3317
    SETDIJ:  cpu time    2.4568: real time    2.4571
     EDDAV:  cpu time   58.2879: real time   59.0836
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1217
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1975: real time   61.9964

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1877111E-04  (-0.3496936E-05)
 number of electron     852.0000054 magnetization       0.0001191
 augmentation part      164.1881452 magnetization       0.0035606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.92143420
  -exchange      EXHF   =      2653.07885266
  -V(xc)+E(xc)   XCENC  =      3212.51390047
  PAW double counting   =    104649.10583726  -103690.67771404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.13677746
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83816067 eV

  energy without entropy =    -1151.83816067  energy(sigma->0) =    -1151.83816067
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3315: real time    0.3347
    SETDIJ:  cpu time    2.4445: real time    2.4650
     EDDAV:  cpu time   57.6969: real time   58.1900
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1219: real time    0.1227
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   60.5992: real time   61.1167

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1369772E-04  (-0.2561555E-05)
 number of electron     852.0000054 magnetization      -0.0000716
 augmentation part      164.1881754 magnetization       0.0034102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.91898408
  -exchange      EXHF   =      2653.07903256
  -V(xc)+E(xc)   XCENC  =      3212.51375450
  PAW double counting   =    104648.57474878  -103690.14875750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.13714327
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83817437 eV

  energy without entropy =    -1151.83817437  energy(sigma->0) =    -1151.83817437
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3591: real time    0.3641
    SETDIJ:  cpu time    2.4272: real time    2.4426
     EDDAV:  cpu time   57.5416: real time   57.9639
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1254: real time    0.1273
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.4557: real time   60.9004

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1008154E-04  (-0.1924779E-05)
 number of electron     852.0000054 magnetization       0.0000428
 augmentation part      164.1881573 magnetization       0.0035775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.91900966
  -exchange      EXHF   =      2653.07902756
  -V(xc)+E(xc)   XCENC  =      3212.51367417
  PAW double counting   =    104648.25653257  -103689.83183191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.13575183
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83818445 eV

  energy without entropy =    -1151.83818445  energy(sigma->0) =    -1151.83818445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3393
    SETDIJ:  cpu time    2.4294: real time    2.4715
     EDDAV:  cpu time   58.3424: real time   58.9480
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.0943: real time   61.7597

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.7434006E-05  (-0.1469888E-05)
 number of electron     852.0000054 magnetization       0.0000428
 augmentation part      164.1881573 magnetization       0.0035775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58190.61794823
  -Hartree energ DENC   =    -25852.91960871
  -exchange      EXHF   =      2653.07908518
  -V(xc)+E(xc)   XCENC  =      3212.51362049
  PAW double counting   =    104648.07599544  -103689.65196020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13463.13449872
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.83819188 eV

  energy without entropy =    -1151.83819188  energy(sigma->0) =    -1151.83819188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.7253       2 -73.0576       3 -72.8113       4 -72.4361       5 -71.7286
       6 -71.7570       7 -71.9627       8 -73.0009       9 -72.1047      10 -72.0541
      11 -72.3909      12 -72.2220      13 -72.4743      14 -72.2480      15 -72.3707
      16 -71.8289      17 -72.8510      18 -72.8423      19 -72.0642      20 -72.5594
      21 -71.5958      22 -72.1301      23 -72.9221      24 -72.5379      25 -72.4093
      26 -72.0783      27 -72.4892      28 -72.3626      29 -71.9263      30 -72.5531
      31 -72.6577      32 -72.5450      33 -71.4311      34 -72.3026      35 -72.8635
      36 -63.9012      37 -63.8962      38 -63.9849      39 -65.0053      40 -64.4597
      41 -64.0241      42 -63.9278      43 -63.8638      44 -64.6737      45 -64.2015
      46 -63.0217      47 -65.2257      48 -63.9464      49 -64.6659      50 -63.5795
      51 -65.3822      52 -63.0299      53 -64.3676      54 -63.9125      55 -63.2903
      56 -64.2033      57 -64.3351      58 -64.9899      59 -64.0006      60 -64.1061
      61 -64.5500      62 -64.2231      63 -65.4315      64 -65.1222      65 -64.2710
      66 -64.0006      67 -63.8733      68 -63.6715      69 -62.6035      70 -64.3439
      71 -64.2048      72 -64.3575      73 -64.1313      74 -63.6340      75 -64.3519
      76 -64.6549      77 -64.6449      78 -64.4521      79 -64.2052      80 -64.4924
      81 -63.6931      82 -64.7439      83 -64.0247      84 -63.5715      85 -65.5488
      86 -64.7304      87 -63.8897      88 -64.2750      89 -64.2579      90 -64.1350
      91 -64.1909      92 -64.2326      93 -63.6308      94 -64.1452      95 -64.5589
      96 -64.3968      97 -63.6986      98 -64.4664      99 -64.3269     100 -63.8124
     101 -65.1130     102 -64.1470     103 -64.0170     104 -64.5320     105 -64.4999
     106 -63.3195     107 -63.7317
 
 
 
 E-fermi :   4.4755     XC(G=0):  -8.7629     alpha+bet :-12.3988

 Fermi energy:         4.4754577592

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0017      1.00000
      2     -58.9315      1.00000
      3     -58.8868      1.00000
      4     -58.8247      1.00000
      5     -58.8000      1.00000
      6     -58.7836      1.00000
      7     -58.7625      1.00000
      8     -58.6901      1.00000
      9     -58.6726      1.00000
     10     -58.5501      1.00000
     11     -58.5301      1.00000
     12     -58.5181      1.00000
     13     -58.5151      1.00000
     14     -58.4930      1.00000
     15     -58.4876      1.00000
     16     -58.4602      1.00000
     17     -58.4097      1.00000
     18     -58.3861      1.00000
     19     -58.3656      1.00000
     20     -58.3507      1.00000
     21     -58.3010      1.00000
     22     -58.2590      1.00000
     23     -58.2195      1.00000
     24     -58.1740      1.00000
     25     -58.1585      1.00000
     26     -58.1149      1.00000
     27     -58.0743      1.00000
     28     -58.0093      1.00000
     29     -57.9814      1.00000
     30     -57.9608      1.00000
     31     -57.8140      1.00000
     32     -57.7738      1.00000
     33     -57.7615      1.00000
     34     -57.6780      1.00000
     35     -57.4811      1.00000
     36     -33.6906      1.00000
     37     -33.6598      1.00000
     38     -33.6591      1.00000
     39     -33.6195      1.00000
     40     -33.6003      1.00000
     41     -33.5798      1.00000
     42     -33.5684      1.00000
     43     -33.5594      1.00000
     44     -33.4928      1.00000
     45     -33.4914      1.00000
     46     -33.4768      1.00000
     47     -33.4534      1.00000
     48     -33.4417      1.00000
     49     -33.4367      1.00000
     50     -33.4223      1.00000
     51     -33.4196      1.00000
     52     -33.4168      1.00000
     53     -33.4145      1.00000
     54     -33.3899      1.00000
     55     -33.3865      1.00000
     56     -33.3617      1.00000
     57     -33.3481      1.00000
     58     -33.3403      1.00000
     59     -33.3362      1.00000
     60     -33.3203      1.00000
     61     -33.3052      1.00000
     62     -33.3036      1.00000
     63     -33.2893      1.00000
     64     -33.2780      1.00000
     65     -33.2669      1.00000
     66     -33.2620      1.00000
     67     -33.2362      1.00000
     68     -33.2294      1.00000
     69     -33.2190      1.00000
     70     -33.2031      1.00000
     71     -33.1839      1.00000
     72     -33.1720      1.00000
     73     -33.1705      1.00000
     74     -33.1648      1.00000
     75     -33.1466      1.00000
     76     -33.1378      1.00000
     77     -33.1301      1.00000
     78     -33.1157      1.00000
     79     -33.1072      1.00000
     80     -33.1070      1.00000
     81     -33.0951      1.00000
     82     -33.0899      1.00000
     83     -33.0844      1.00000
     84     -33.0633      1.00000
     85     -33.0573      1.00000
     86     -33.0566      1.00000
     87     -33.0443      1.00000
     88     -33.0232      1.00000
     89     -33.0123      1.00000
     90     -33.0003      1.00000
     91     -32.9976      1.00000
     92     -32.9814      1.00000
     93     -32.9640      1.00000
     94     -32.9528      1.00000
     95     -32.9487      1.00000
     96     -32.9440      1.00000
     97     -32.9314      1.00000
     98     -32.9268      1.00000
     99     -32.9067      1.00000
    100     -32.8931      1.00000
    101     -32.8910      1.00000
    102     -32.8789      1.00000
    103     -32.8649      1.00000
    104     -32.8574      1.00000
    105     -32.8564      1.00000
    106     -32.8274      1.00000
    107     -32.8263      1.00000
    108     -32.8256      1.00000
    109     -32.8216      1.00000
    110     -32.7979      1.00000
    111     -32.7957      1.00000
    112     -32.7563      1.00000
    113     -32.7489      1.00000
    114     -32.7402      1.00000
    115     -32.7279      1.00000
    116     -32.7098      1.00000
    117     -32.6894      1.00000
    118     -32.6781      1.00000
    119     -32.6740      1.00000
    120     -32.6351      1.00000
    121     -32.6126      1.00000
    122     -32.5785      1.00000
    123     -32.5738      1.00000
    124     -32.5672      1.00000
    125     -32.5514      1.00000
    126     -32.5347      1.00000
    127     -32.4860      1.00000
    128     -32.4797      1.00000
    129     -32.4586      1.00000
    130     -32.4576      1.00000
    131     -32.4542      1.00000
    132     -32.3915      1.00000
    133     -32.3710      1.00000
    134     -32.3601      1.00000
    135     -32.3494      1.00000
    136     -32.3354      1.00000
    137     -32.2992      1.00000
    138     -32.1949      1.00000
    139     -32.1393      1.00000
    140     -32.0445      1.00000
    141     -17.9389      1.00000
    142     -17.5680      1.00000
    143     -17.3301      1.00000
    144     -17.2890      1.00000
    145     -17.1803      1.00000
    146     -16.9919      1.00000
    147     -16.8709      1.00000
    148     -16.8545      1.00000
    149     -16.8208      1.00000
    150     -16.7317      1.00000
    151     -16.6643      1.00000
    152     -16.6100      1.00000
    153     -16.6024      1.00000
    154     -16.5223      1.00000
    155     -16.4481      1.00000
    156     -16.4305      1.00000
    157     -16.3770      1.00000
    158     -16.3097      1.00000
    159     -16.2631      1.00000
    160     -16.2357      1.00000
    161     -16.1875      1.00000
    162     -16.1580      1.00000
    163     -16.1108      1.00000
    164     -16.0745      1.00000
    165     -16.0568      1.00000
    166     -16.0388      1.00000
    167     -16.0239      1.00000
    168     -15.9672      1.00000
    169     -15.9626      1.00000
    170     -15.9145      1.00000
    171     -15.9050      1.00000
    172     -15.8780      1.00000
    173     -15.8518      1.00000
    174     -15.8368      1.00000
    175     -15.8217      1.00000
    176     -15.8047      1.00000
    177     -15.7409      1.00000
    178     -15.7256      1.00000
    179     -15.7117      1.00000
    180     -15.6759      1.00000
    181     -15.6494      1.00000
    182     -15.6138      1.00000
    183     -15.5965      1.00000
    184     -15.5691      1.00000
    185     -15.5382      1.00000
    186     -15.5285      1.00000
    187     -15.4873      1.00000
    188     -15.4683      1.00000
    189     -15.4470      1.00000
    190     -15.4270      1.00000
    191     -15.3886      1.00000
    192     -15.3391      1.00000
    193     -15.3207      1.00000
    194     -15.2934      1.00000
    195     -15.2723      1.00000
    196     -15.2272      1.00000
    197     -15.1890      1.00000
    198     -15.1683      1.00000
    199     -15.1189      1.00000
    200     -15.0735      1.00000
    201     -15.0300      1.00000
    202     -15.0177      1.00000
    203     -15.0157      1.00000
    204     -14.9716      1.00000
    205     -14.9329      1.00000
    206     -14.7078      1.00000
    207     -14.6905      1.00000
    208     -14.4434      1.00000
    209     -14.3597      1.00000
    210     -14.0030      1.00000
    211     -13.3943      1.00000
    212     -12.4916      1.00000
    213      -3.6739      1.00000
    214      -3.5863      1.00000
    215      -3.4428      1.00000
    216      -3.3872      1.00000
    217      -3.3196      1.00000
    218      -3.2406      1.00000
    219      -3.1591      1.00000
    220      -3.1456      1.00000
    221      -3.1121      1.00000
    222      -3.0121      1.00000
    223      -2.9757      1.00000
    224      -2.9665      1.00000
    225      -2.9499      1.00000
    226      -2.8561      1.00000
    227      -2.8328      1.00000
    228      -2.8198      1.00000
    229      -2.7889      1.00000
    230      -2.7374      1.00000
    231      -2.6943      1.00000
    232      -2.6408      1.00000
    233      -2.6176      1.00000
    234      -2.6001      1.00000
    235      -2.5499      1.00000
    236      -2.5304      1.00000
    237      -2.5000      1.00000
    238      -2.4647      1.00000
    239      -2.4282      1.00000
    240      -2.4135      1.00000
    241      -2.3718      1.00000
    242      -2.3610      1.00000
    243      -2.3142      1.00000
    244      -2.2973      1.00000
    245      -2.2898      1.00000
    246      -2.2483      1.00000
    247      -2.2043      1.00000
    248      -2.1978      1.00000
    249      -2.1755      1.00000
    250      -2.1236      1.00000
    251      -2.0838      1.00000
    252      -2.0548      1.00000
    253      -2.0343      1.00000
    254      -2.0029      1.00000
    255      -1.9975      1.00000
    256      -1.9750      1.00000
    257      -1.9690      1.00000
    258      -1.9401      1.00000
    259      -1.8955      1.00000
    260      -1.8882      1.00000
    261      -1.8581      1.00000
    262      -1.8402      1.00000
    263      -1.8364      1.00000
    264      -1.8027      1.00000
    265      -1.7921      1.00000
    266      -1.7838      1.00000
    267      -1.7675      1.00000
    268      -1.7263      1.00000
    269      -1.7015      1.00000
    270      -1.6968      1.00000
    271      -1.6907      1.00000
    272      -1.6758      1.00000
    273      -1.6506      1.00000
    274      -1.6471      1.00000
    275      -1.6311      1.00000
    276      -1.5860      1.00000
    277      -1.5720      1.00000
    278      -1.5453      1.00000
    279      -1.5343      1.00000
    280      -1.5135      1.00000
    281      -1.5063      1.00000
    282      -1.4713      1.00000
    283      -1.4456      1.00000
    284      -1.4307      1.00000
    285      -1.4163      1.00000
    286      -1.3942      1.00000
    287      -1.3877      1.00000
    288      -1.3550      1.00000
    289      -1.3396      1.00000
    290      -1.3257      1.00000
    291      -1.2811      1.00000
    292      -1.2618      1.00000
    293      -1.2547      1.00000
    294      -1.2104      1.00000
    295      -1.1811      1.00000
    296      -1.1692      1.00000
    297      -1.1274      1.00000
    298      -1.1149      1.00000
    299      -1.0985      1.00000
    300      -1.0757      1.00000
    301      -1.0618      1.00000
    302      -1.0331      1.00000
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    423       3.3413      1.00000
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    440       6.7015      0.00000
    441       6.7483      0.00000
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    500       8.0139      0.00000
    501       8.0512      0.00000
    502       8.0526      0.00000
    503       8.0836      0.00000
    504       8.1272      0.00000
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    565      10.0413      0.00000
    566      10.1076      0.00000
    567      10.1259      0.00000
    568      10.2744      0.00000
 Fermi energy:         4.4754577592

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.9788      1.00000
      2     -58.9303      1.00000
      3     -58.8867      1.00000
      4     -58.7988      1.00000
      5     -58.7836      1.00000
      6     -58.7598      1.00000
      7     -58.7407      1.00000
      8     -58.6880      1.00000
      9     -58.6725      1.00000
     10     -58.5498      1.00000
     11     -58.5300      1.00000
     12     -58.5130      1.00000
     13     -58.5053      1.00000
     14     -58.4927      1.00000
     15     -58.4605      1.00000
     16     -58.4091      1.00000
     17     -58.3885      1.00000
     18     -58.3854      1.00000
     19     -58.3655      1.00000
     20     -58.3501      1.00000
     21     -58.2999      1.00000
     22     -58.2589      1.00000
     23     -58.2187      1.00000
     24     -58.1738      1.00000
     25     -58.1585      1.00000
     26     -58.1119      1.00000
     27     -58.0733      1.00000
     28     -58.0117      1.00000
     29     -57.9811      1.00000
     30     -57.9590      1.00000
     31     -57.8143      1.00000
     32     -57.7816      1.00000
     33     -57.7736      1.00000
     34     -57.6778      1.00000
     35     -57.4018      1.00000
     36     -33.6906      1.00000
     37     -33.6581      1.00000
     38     -33.6347      1.00000
     39     -33.6194      1.00000
     40     -33.5799      1.00000
     41     -33.5700      1.00000
     42     -33.5572      1.00000
     43     -33.4913      1.00000
     44     -33.4896      1.00000
     45     -33.4697      1.00000
     46     -33.4532      1.00000
     47     -33.4421      1.00000
     48     -33.4397      1.00000
     49     -33.4357      1.00000
     50     -33.4201      1.00000
     51     -33.4110      1.00000
     52     -33.4090      1.00000
     53     -33.3893      1.00000
     54     -33.3850      1.00000
     55     -33.3606      1.00000
     56     -33.3480      1.00000
     57     -33.3363      1.00000
     58     -33.3356      1.00000
     59     -33.3159      1.00000
     60     -33.3030      1.00000
     61     -33.3006      1.00000
     62     -33.2912      1.00000
     63     -33.2883      1.00000
     64     -33.2767      1.00000
     65     -33.2663      1.00000
     66     -33.2606      1.00000
     67     -33.2337      1.00000
     68     -33.2276      1.00000
     69     -33.2182      1.00000
     70     -33.1958      1.00000
     71     -33.1789      1.00000
     72     -33.1694      1.00000
     73     -33.1680      1.00000
     74     -33.1638      1.00000
     75     -33.1367      1.00000
     76     -33.1293      1.00000
     77     -33.1133      1.00000
     78     -33.1045      1.00000
     79     -33.1038      1.00000
     80     -33.0847      1.00000
     81     -33.0838      1.00000
     82     -33.0808      1.00000
     83     -33.0615      1.00000
     84     -33.0564      1.00000
     85     -33.0452      1.00000
     86     -33.0387      1.00000
     87     -33.0260      1.00000
     88     -33.0111      1.00000
     89     -32.9996      1.00000
     90     -32.9808      1.00000
     91     -32.9635      1.00000
     92     -32.9624      1.00000
     93     -32.9478      1.00000
     94     -32.9472      1.00000
     95     -32.9430      1.00000
     96     -32.9310      1.00000
     97     -32.9246      1.00000
     98     -32.9047      1.00000
     99     -32.8958      1.00000
    100     -32.8910      1.00000
    101     -32.8864      1.00000
    102     -32.8784      1.00000
    103     -32.8642      1.00000
    104     -32.8564      1.00000
    105     -32.8552      1.00000
    106     -32.8307      1.00000
    107     -32.8263      1.00000
    108     -32.8251      1.00000
    109     -32.8214      1.00000
    110     -32.7969      1.00000
    111     -32.7919      1.00000
    112     -32.7533      1.00000
    113     -32.7454      1.00000
    114     -32.7398      1.00000
    115     -32.7259      1.00000
    116     -32.7095      1.00000
    117     -32.6853      1.00000
    118     -32.6784      1.00000
    119     -32.6706      1.00000
    120     -32.6335      1.00000
    121     -32.6123      1.00000
    122     -32.5709      1.00000
    123     -32.5703      1.00000
    124     -32.5659      1.00000
    125     -32.5577      1.00000
    126     -32.5416      1.00000
    127     -32.4843      1.00000
    128     -32.4795      1.00000
    129     -32.4666      1.00000
    130     -32.4569      1.00000
    131     -32.4543      1.00000
    132     -32.3924      1.00000
    133     -32.3714      1.00000
    134     -32.3697      1.00000
    135     -32.3598      1.00000
    136     -32.3461      1.00000
    137     -32.3016      1.00000
    138     -32.1186      1.00000
    139     -32.0796      1.00000
    140     -31.9507      1.00000
    141     -17.8637      1.00000
    142     -17.5674      1.00000
    143     -17.3314      1.00000
    144     -17.2882      1.00000
    145     -17.1797      1.00000
    146     -16.9926      1.00000
    147     -16.8693      1.00000
    148     -16.8536      1.00000
    149     -16.8214      1.00000
    150     -16.7329      1.00000
    151     -16.6643      1.00000
    152     -16.6111      1.00000
    153     -16.6042      1.00000
    154     -16.5226      1.00000
    155     -16.4500      1.00000
    156     -16.4307      1.00000
    157     -16.3774      1.00000
    158     -16.3112      1.00000
    159     -16.2751      1.00000
    160     -16.2447      1.00000
    161     -16.1881      1.00000
    162     -16.1807      1.00000
    163     -16.1175      1.00000
    164     -16.0760      1.00000
    165     -16.0582      1.00000
    166     -16.0391      1.00000
    167     -16.0274      1.00000
    168     -15.9676      1.00000
    169     -15.9631      1.00000
    170     -15.9162      1.00000
    171     -15.9030      1.00000
    172     -15.8803      1.00000
    173     -15.8546      1.00000
    174     -15.8382      1.00000
    175     -15.8214      1.00000
    176     -15.8056      1.00000
    177     -15.7415      1.00000
    178     -15.7264      1.00000
    179     -15.7143      1.00000
    180     -15.6793      1.00000
    181     -15.6510      1.00000
    182     -15.6129      1.00000
    183     -15.6097      1.00000
    184     -15.5700      1.00000
    185     -15.5570      1.00000
    186     -15.5306      1.00000
    187     -15.5157      1.00000
    188     -15.4771      1.00000
    189     -15.4659      1.00000
    190     -15.4288      1.00000
    191     -15.4037      1.00000
    192     -15.3571      1.00000
    193     -15.3219      1.00000
    194     -15.3076      1.00000
    195     -15.2838      1.00000
    196     -15.2617      1.00000
    197     -15.2233      1.00000
    198     -15.1841      1.00000
    199     -15.1671      1.00000
    200     -15.1169      1.00000
    201     -15.0741      1.00000
    202     -15.0315      1.00000
    203     -15.0158      1.00000
    204     -14.9962      1.00000
    205     -14.9667      1.00000
    206     -14.9333      1.00000
    207     -14.7074      1.00000
    208     -14.6901      1.00000
    209     -14.4451      1.00000
    210     -14.0467      1.00000
    211     -13.4179      1.00000
    212     -12.1169      1.00000
    213      -3.6738      1.00000
    214      -3.5859      1.00000
    215      -3.4430      1.00000
    216      -3.3884      1.00000
    217      -3.3195      1.00000
    218      -3.2404      1.00000
    219      -3.1588      1.00000
    220      -3.1464      1.00000
    221      -3.1100      1.00000
    222      -3.0140      1.00000
    223      -2.9753      1.00000
    224      -2.9660      1.00000
    225      -2.9503      1.00000
    226      -2.8562      1.00000
    227      -2.8312      1.00000
    228      -2.8191      1.00000
    229      -2.7899      1.00000
    230      -2.7378      1.00000
    231      -2.6968      1.00000
    232      -2.6477      1.00000
    233      -2.6171      1.00000
    234      -2.6003      1.00000
    235      -2.5633      1.00000
    236      -2.5299      1.00000
    237      -2.5148      1.00000
    238      -2.4937      1.00000
    239      -2.4582      1.00000
    240      -2.4137      1.00000
    241      -2.3780      1.00000
    242      -2.3635      1.00000
    243      -2.3175      1.00000
    244      -2.3084      1.00000
    245      -2.2821      1.00000
    246      -2.2507      1.00000
    247      -2.2293      1.00000
    248      -2.2014      1.00000
    249      -2.1787      1.00000
    250      -2.1128      1.00000
    251      -2.0795      1.00000
    252      -2.0557      1.00000
    253      -2.0403      1.00000
    254      -2.0035      1.00000
    255      -1.9981      1.00000
    256      -1.9842      1.00000
    257      -1.9514      1.00000
    258      -1.9407      1.00000
    259      -1.9262      1.00000
    260      -1.8763      1.00000
    261      -1.8495      1.00000
    262      -1.8399      1.00000
    263      -1.8337      1.00000
    264      -1.7972      1.00000
    265      -1.7931      1.00000
    266      -1.7796      1.00000
    267      -1.7726      1.00000
    268      -1.7192      1.00000
    269      -1.7010      1.00000
    270      -1.6979      1.00000
    271      -1.6942      1.00000
    272      -1.6706      1.00000
    273      -1.6528      1.00000
    274      -1.6429      1.00000
    275      -1.6212      1.00000
    276      -1.5894      1.00000
    277      -1.5644      1.00000
    278      -1.5542      1.00000
    279      -1.5475      1.00000
    280      -1.5161      1.00000
    281      -1.5017      1.00000
    282      -1.4848      1.00000
    283      -1.4508      1.00000
    284      -1.4459      1.00000
    285      -1.4260      1.00000
    286      -1.3945      1.00000
    287      -1.3780      1.00000
    288      -1.3542      1.00000
    289      -1.3472      1.00000
    290      -1.2912      1.00000
    291      -1.2740      1.00000
    292      -1.2653      1.00000
    293      -1.2495      1.00000
    294      -1.2145      1.00000
    295      -1.1797      1.00000
    296      -1.1555      1.00000
    297      -1.1207      1.00000
    298      -1.1016      1.00000
    299      -1.0847      1.00000
    300      -1.0691      1.00000
    301      -1.0421      1.00000
    302      -1.0169      1.00000
    303      -0.9799      1.00000
    304      -0.9568      1.00000
    305      -0.9483      1.00000
    306      -0.9135      1.00000
    307      -0.8907      1.00000
    308      -0.8883      1.00000
    309      -0.8770      1.00000
    310      -0.8363      1.00000
    311      -0.8197      1.00000
    312      -0.8059      1.00000
    313      -0.7736      1.00000
    314      -0.7437      1.00000
    315      -0.7376      1.00000
    316      -0.6960      1.00000
    317      -0.6770      1.00000
    318      -0.6162      1.00000
    319      -0.5942      1.00000
    320      -0.5695      1.00000
    321      -0.5654      1.00000
    322      -0.5191      1.00000
    323      -0.4639      1.00000
    324      -0.4227      1.00000
    325      -0.4059      1.00000
    326      -0.3745      1.00000
    327      -0.3393      1.00000
    328      -0.2993      1.00000
    329      -0.2838      1.00000
    330      -0.2052      1.00000
    331      -0.2007      1.00000
    332      -0.1844      1.00000
    333      -0.1746      1.00000
    334      -0.1547      1.00000
    335      -0.1372      1.00000
    336      -0.1190      1.00000
    337      -0.0896      1.00000
    338      -0.0469      1.00000
    339       0.0104      1.00000
    340       0.0204      1.00000
    341       0.0327      1.00000
    342       0.0575      1.00000
    343       0.0884      1.00000
    344       0.1298      1.00000
    345       0.1618      1.00000
    346       0.1715      1.00000
    347       0.1867      1.00000
    348       0.2324      1.00000
    349       0.2549      1.00000
    350       0.2817      1.00000
    351       0.3179      1.00000
    352       0.3250      1.00000
    353       0.4106      1.00000
    354       0.4172      1.00000
    355       0.4433      1.00000
    356       0.4677      1.00000
    357       0.5017      1.00000
    358       0.5251      1.00000
    359       0.5680      1.00000
    360       0.5966      1.00000
    361       0.6258      1.00000
    362       0.6357      1.00000
    363       0.6508      1.00000
    364       0.7077      1.00000
    365       0.7359      1.00000
    366       0.7591      1.00000
    367       0.8040      1.00000
    368       0.8417      1.00000
    369       0.8890      1.00000
    370       0.8958      1.00000
    371       0.9060      1.00000
    372       0.9384      1.00000
    373       0.9578      1.00000
    374       0.9913      1.00000
    375       1.0036      1.00000
    376       1.0511      1.00000
    377       1.0842      1.00000
    378       1.0987      1.00000
    379       1.1209      1.00000
    380       1.1585      1.00000
    381       1.1793      1.00000
    382       1.2268      1.00000
    383       1.2280      1.00000
    384       1.2676      1.00000
    385       1.2856      1.00000
    386       1.3079      1.00000
    387       1.3270      1.00000
    388       1.3668      1.00000
    389       1.4170      1.00000
    390       1.4217      1.00000
    391       1.4432      1.00000
    392       1.4794      1.00000
    393       1.4956      1.00000
    394       1.5237      1.00000
    395       1.5287      1.00000
    396       1.5575      1.00000
    397       1.6155      1.00000
    398       1.6362      1.00000
    399       1.6698      1.00000
    400       1.7018      1.00000
    401       1.7220      1.00000
    402       1.7422      1.00000
    403       1.7815      1.00000
    404       1.7980      1.00000
    405       1.8420      1.00000
    406       1.8694      1.00000
    407       1.8930      1.00000
    408       1.9486      1.00000
    409       2.0181      1.00000
    410       2.0442      1.00000
    411       2.0738      1.00000
    412       2.1301      1.00000
    413       2.1537      1.00000
    414       2.2037      1.00000
    415       2.2665      1.00000
    416       2.3039      1.00000
    417       2.3797      1.00000
    418       2.4248      1.00000
    419       2.4438      1.00000
    420       2.4550      1.00000
    421       2.5448      1.00000
    422       2.7209      1.00000
    423       3.0320      1.00000
    424       3.3992      1.00000
    425       3.6636      1.00000
    426       3.8639      1.00000
    427       6.0117      0.00000
    428       6.0877      0.00000
    429       6.2758      0.00000
    430       6.3200      0.00000
    431       6.3739      0.00000
    432       6.5120      0.00000
    433       6.5395      0.00000
    434       6.5815      0.00000
    435       6.5939      0.00000
    436       6.6125      0.00000
    437       6.6425      0.00000
    438       6.6832      0.00000
    439       6.7019      0.00000
    440       6.7520      0.00000
    441       6.7570      0.00000
    442       6.7767      0.00000
    443       6.8124      0.00000
    444       6.8771      0.00000
    445       6.8796      0.00000
    446       6.9056      0.00000
    447       6.9279      0.00000
    448       6.9400      0.00000
    449       6.9557      0.00000
    450       6.9873      0.00000
    451       7.0277      0.00000
    452       7.0303      0.00000
    453       7.0778      0.00000
    454       7.0935      0.00000
    455       7.1218      0.00000
    456       7.1501      0.00000
    457       7.1589      0.00000
    458       7.1718      0.00000
    459       7.1815      0.00000
    460       7.2192      0.00000
    461       7.2457      0.00000
    462       7.2522      0.00000
    463       7.2805      0.00000
    464       7.3163      0.00000
    465       7.3383      0.00000
    466       7.3590      0.00000
    467       7.3792      0.00000
    468       7.3860      0.00000
    469       7.4094      0.00000
    470       7.4306      0.00000
    471       7.4543      0.00000
    472       7.4589      0.00000
    473       7.4733      0.00000
    474       7.5024      0.00000
    475       7.5125      0.00000
    476       7.5249      0.00000
    477       7.5577      0.00000
    478       7.5831      0.00000
    479       7.6004      0.00000
    480       7.6190      0.00000
    481       7.6326      0.00000
    482       7.6743      0.00000
    483       7.6800      0.00000
    484       7.7056      0.00000
    485       7.7228      0.00000
    486       7.7562      0.00000
    487       7.7832      0.00000
    488       7.7918      0.00000
    489       7.8109      0.00000
    490       7.8289      0.00000
    491       7.8616      0.00000
    492       7.8876      0.00000
    493       7.8968      0.00000
    494       7.9373      0.00000
    495       7.9632      0.00000
    496       7.9685      0.00000
    497       7.9779      0.00000
    498       7.9922      0.00000
    499       8.0126      0.00000
    500       8.0412      0.00000
    501       8.0611      0.00000
    502       8.0878      0.00000
    503       8.0973      0.00000
    504       8.1559      0.00000
    505       8.1746      0.00000
    506       8.1881      0.00000
    507       8.2232      0.00000
    508       8.2471      0.00000
    509       8.2683      0.00000
    510       8.2916      0.00000
    511       8.3144      0.00000
    512       8.3564      0.00000
    513       8.3581      0.00000
    514       8.4049      0.00000
    515       8.4202      0.00000
    516       8.4479      0.00000
    517       8.4715      0.00000
    518       8.5311      0.00000
    519       8.5471      0.00000
    520       8.5650      0.00000
    521       8.5804      0.00000
    522       8.5915      0.00000
    523       8.6335      0.00000
    524       8.6603      0.00000
    525       8.6797      0.00000
    526       8.7026      0.00000
    527       8.7431      0.00000
    528       8.7492      0.00000
    529       8.7737      0.00000
    530       8.8011      0.00000
    531       8.8033      0.00000
    532       8.8545      0.00000
    533       8.8838      0.00000
    534       8.9015      0.00000
    535       8.9171      0.00000
    536       8.9511      0.00000
    537       8.9915      0.00000
    538       9.0066      0.00000
    539       9.0407      0.00000
    540       9.0507      0.00000
    541       9.0998      0.00000
    542       9.1461      0.00000
    543       9.1691      0.00000
    544       9.2176      0.00000
    545       9.2418      0.00000
    546       9.2709      0.00000
    547       9.3031      0.00000
    548       9.3509      0.00000
    549       9.4001      0.00000
    550       9.4360      0.00000
    551       9.5247      0.00000
    552       9.5445      0.00000
    553       9.5529      0.00000
    554       9.6146      0.00000
    555       9.6452      0.00000
    556       9.6751      0.00000
    557       9.7232      0.00000
    558       9.7734      0.00000
    559       9.8105      0.00000
    560       9.8444      0.00000
    561       9.8686      0.00000
    562       9.9152      0.00000
    563       9.9568      0.00000
    564      10.0078      0.00000
    565      10.0379      0.00000
    566      10.1147      0.00000
    567      10.1745      0.00000
    568      10.2639      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.642 -19.581   0.003   0.002  -0.011   0.009  -0.004   0.015
-19.581   7.482  -0.014   0.005  -0.010   0.002   0.000  -0.001
  0.003  -0.014 -23.569  -0.007  -0.011   7.839   0.005   0.008
  0.002   0.005  -0.007 -23.451  -0.007   0.005   7.761   0.004
 -0.011  -0.010  -0.011  -0.007 -23.516   0.008   0.004   7.805
  0.009   0.002   7.839   0.005   0.008   6.261  -0.003  -0.002
 -0.004   0.000   0.005   7.761   0.004  -0.003   6.283  -0.000
  0.015  -0.001   0.008   0.004   7.805  -0.002  -0.000   6.268
 -0.005  -0.006  -0.007   0.000   0.001   0.006  -0.000   0.003
 -0.001  -0.004   0.012  -0.004   0.000  -0.005   0.006  -0.000
  0.034   0.016   0.010   0.003   0.010  -0.005  -0.002  -0.007
 -0.004  -0.003   0.000  -0.010  -0.009  -0.000   0.007   0.002
  0.014   0.010   0.023  -0.011  -0.020  -0.011   0.003   0.012
 -0.006  -0.007  -0.009   0.000   0.001   0.008  -0.000   0.004
 -0.002  -0.005   0.015  -0.005   0.000  -0.006   0.008  -0.000
  0.042   0.019   0.013   0.003   0.012  -0.006  -0.002  -0.008
 -0.005  -0.003   0.000  -0.012  -0.011  -0.000   0.008   0.003
  0.017   0.012   0.028  -0.013  -0.024  -0.015   0.004   0.015
 pseudopotential strength for first ion, spin component:           2
 -4.642 -19.580   0.004   0.002  -0.010   0.009  -0.004   0.015
-19.580   7.481  -0.014   0.005  -0.010   0.002   0.000  -0.001
  0.004  -0.014 -23.567  -0.007  -0.009   7.838   0.005   0.007
  0.002   0.005  -0.007 -23.450  -0.006   0.005   7.760   0.004
 -0.010  -0.010  -0.009  -0.006 -23.515   0.007   0.004   7.805
  0.009   0.002   7.838   0.005   0.007   6.262  -0.003  -0.002
 -0.004   0.000   0.005   7.760   0.004  -0.003   6.283  -0.000
  0.015  -0.001   0.007   0.004   7.805  -0.002  -0.000   6.268
 -0.003  -0.006  -0.005   0.000   0.001   0.005  -0.000   0.003
 -0.001  -0.004   0.012  -0.004   0.000  -0.005   0.006  -0.000
  0.033   0.016   0.010   0.003   0.009  -0.004  -0.002  -0.006
 -0.004  -0.003   0.000  -0.010  -0.009  -0.000   0.007   0.002
  0.013   0.010   0.022  -0.011  -0.020  -0.011   0.003   0.013
 -0.004  -0.007  -0.007   0.000   0.001   0.006  -0.000   0.004
 -0.002  -0.005   0.015  -0.005   0.000  -0.006   0.008  -0.000
  0.041   0.019   0.012   0.003   0.011  -0.006  -0.002  -0.008
 -0.005  -0.003   0.000  -0.012  -0.011  -0.000   0.008   0.003
  0.017   0.012   0.028  -0.013  -0.025  -0.014   0.004   0.015
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138  -0.001  -0.001   0.000   0.000  -0.002   0.001  -0.008  -0.018   0.007   0.002   0.016   0.007   0.016  -0.008
 -0.138   1.484   0.000  -0.005   0.003   0.136   0.010   0.035  -0.225  -0.381  -0.078   0.028   0.438   0.157   0.280   0.099
 -0.001   0.000   1.963  -0.000   0.000  -0.082  -0.002  -0.000  -0.010  -0.056  -0.045   0.002  -0.093   0.010   0.048   0.040
 -0.001  -0.005  -0.000   1.961   0.000  -0.002  -0.084   0.001   0.001   0.006  -0.011   0.001   0.049  -0.001  -0.004   0.008
  0.000   0.003   0.000   0.000   1.962  -0.000   0.001  -0.081  -0.009   0.001  -0.016   0.046   0.039   0.009  -0.002   0.013
  0.000   0.136  -0.082  -0.002  -0.000   0.157  -0.013  -0.010  -0.055  -0.247  -0.285   0.017  -0.561   0.038   0.171   0.192
 -0.002   0.010  -0.002  -0.084   0.001  -0.013   0.201   0.001   0.013   0.032  -0.011   0.006   0.260  -0.010  -0.035   0.020
  0.001   0.035  -0.000   0.001  -0.081  -0.010   0.001   0.226  -0.037   0.014  -0.084   0.381   0.211   0.023  -0.010   0.065
 -0.008  -0.225  -0.010   0.001  -0.009  -0.055   0.013  -0.037   2.698   0.226   0.444  -0.458   0.255  -1.612  -0.159  -0.310
 -0.018  -0.381  -0.056   0.006   0.001  -0.247   0.032   0.014   0.226   3.105   0.910  -0.153   1.301  -0.159  -1.890  -0.613
  0.007  -0.078  -0.045  -0.011  -0.016  -0.285  -0.011  -0.084   0.444   0.910   7.850  -0.119  -1.000  -0.311  -0.612  -4.983
  0.002   0.028   0.002   0.001   0.046   0.017   0.006   0.381  -0.458  -0.153  -0.119   3.564  -0.045   0.311   0.108   0.099
  0.016   0.438  -0.093   0.049   0.039  -0.561   0.260   0.211   0.255   1.301  -1.000  -0.045   8.963  -0.172  -0.909   0.692
  0.007   0.157   0.010  -0.001   0.009   0.038  -0.010   0.023  -1.612  -0.159  -0.311   0.311  -0.172   0.969   0.114   0.215
  0.016   0.280   0.048  -0.004  -0.002   0.171  -0.035  -0.010  -0.159  -1.890  -0.612   0.108  -0.909   0.114   1.177   0.412
 -0.008   0.099   0.040   0.008   0.013   0.192   0.020   0.065  -0.310  -0.613  -4.983   0.099   0.692   0.215   0.412   3.227
 -0.001  -0.024  -0.002   0.001  -0.044  -0.012  -0.003  -0.253   0.313   0.109   0.100  -2.242   0.019  -0.212  -0.076  -0.077
 -0.016  -0.321   0.083  -0.044  -0.033   0.385  -0.186  -0.151  -0.173  -0.907   0.691   0.017  -5.905   0.117   0.633  -0.475
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.006   0.001  -0.003   0.001  -0.003  -0.003  -0.001   0.002
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.000  -0.000   0.000   0.002   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000   0.000  -0.001
 -0.000  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.004  -0.001   0.002  -0.001   0.003   0.001   0.001  -0.001
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000   0.000  -0.000
  0.000   0.006  -0.002  -0.000  -0.000  -0.004   0.000  -0.000   0.003   0.005  -0.007   0.001  -0.009  -0.001  -0.002   0.002
 -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.005  -0.000  -0.004   0.001  -0.005  -0.002  -0.001   0.003
 -0.000  -0.003   0.000   0.000   0.001   0.002   0.000   0.001  -0.007  -0.004   0.004  -0.001   0.006   0.001   0.003  -0.002
  0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002  -0.000  -0.001   0.000
  0.000  -0.003   0.000   0.000   0.001   0.003   0.000   0.001  -0.009  -0.005   0.006  -0.002   0.009   0.002   0.004  -0.003
 -0.000  -0.003   0.002   0.000   0.000   0.001   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.002   0.001   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.002  -0.001   0.003  -0.001   0.004   0.001   0.001  -0.001
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.000  -0.003  -0.000  -0.001   0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.001   0.000   0.001   0.000
 -0.000   0.002  -0.000  -0.000  -0.001  -0.002  -0.000  -0.000   0.002   0.004  -0.003   0.001  -0.006  -0.001  -0.002   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.219   6.285   1.633  10.137
    2        2.207   6.251   1.588  10.046
    3        2.216   6.281   1.642  10.139
    4        2.249   6.363   1.707  10.318
    5        2.253   6.342   1.778  10.373
    6        2.236   6.326   1.713  10.276
    7        2.244   6.325   1.731  10.300
    8        2.213   6.279   1.572  10.064
    9        2.242   6.320   1.712  10.274
   10        2.207   6.257   1.639  10.103
   11        2.243   6.336   1.727  10.306
   12        2.235   6.330   1.685  10.250
   13        2.234   6.328   1.731  10.294
   14        2.234   6.327   1.718  10.279
   15        2.243   6.352   1.706  10.301
   16        2.234   6.313   1.668  10.215
   17        2.213   6.280   1.586  10.078
   18        2.200   6.254   1.570  10.024
   19        2.246   6.348   1.698  10.292
   20        2.234   6.322   1.673  10.228
   21        2.267   6.397   1.810  10.473
   22        2.255   6.361   1.753  10.369
   23        2.222   6.304   1.623  10.149
   24        2.227   6.311   1.654  10.192
   25        2.217   6.294   1.587  10.098
   26        2.254   6.356   1.848  10.457
   27        2.212   6.267   1.613  10.092
   28        2.234   6.319   1.709  10.261
   29        2.245   6.346   1.748  10.339
   30        2.220   6.285   1.631  10.136
   31        2.239   6.340   1.716  10.295
   32        2.234   6.311   1.668  10.214
   33        2.228   6.319   1.711  10.258
   34        2.237   6.320   1.692  10.249
   35        2.215   6.287   1.583  10.085
   36        1.603   3.532   0.000   5.135
   37        1.571   3.493   0.000   5.063
   38        1.574   3.502   0.000   5.076
   39        1.585   3.598   0.000   5.183
   40        1.575   3.561   0.000   5.136
   41        1.581   3.545   0.000   5.126
   42        1.580   3.540   0.000   5.120
   43        1.575   3.536   0.000   5.111
   44        1.578   3.545   0.000   5.124
   45        1.619   3.151   0.000   4.771
   46        1.619   3.194   0.000   4.813
   47        1.581   3.577   0.000   5.158
   48        1.582   3.516   0.000   5.098
   49        1.582   3.538   0.000   5.120
   50        1.578   3.508   0.000   5.086
   51        1.592   3.626   0.000   5.219
   52        1.576   3.468   0.000   5.044
   53        1.582   3.538   0.000   5.120
   54        1.603   3.345   0.000   4.948
   55        1.575   3.479   0.000   5.054
   56        1.580   3.531   0.000   5.111
   57        1.575   3.492   0.000   5.068
   58        1.588   3.610   0.000   5.198
   59        1.583   3.532   0.000   5.115
   60        1.581   3.572   0.000   5.153
   61        1.582   3.574   0.000   5.156
   62        1.573   3.515   0.000   5.088
   63        1.602   3.198   0.000   4.800
   64        1.583   3.593   0.000   5.176
   65        1.581   3.554   0.000   5.135
   66        1.574   3.520   0.000   5.093
   67        1.582   3.536   0.000   5.118
   68        1.576   3.509   0.000   5.085
   69        1.599   3.352   0.000   4.951
   70        1.582   3.554   0.000   5.136
   71        1.572   3.494   0.000   5.066
   72        1.581   3.522   0.000   5.103
   73        1.580   3.537   0.000   5.117
   74        1.577   3.504   0.000   5.082
   75        1.581   3.562   0.000   5.143
   76        1.585   3.584   0.000   5.168
   77        1.582   3.559   0.000   5.141
   78        1.580   3.550   0.000   5.131
   79        1.580   3.548   0.000   5.128
   80        1.579   3.549   0.000   5.128
   81        1.574   3.493   0.000   5.067
   82        1.584   3.597   0.000   5.181
   83        1.574   3.511   0.000   5.085
   84        1.581   3.522   0.000   5.103
   85        1.592   3.639   0.000   5.231
   86        1.583   3.561   0.000   5.144
   87        1.578   3.539   0.000   5.117
   88        1.588   3.538   0.000   5.126
   89        1.578   3.523   0.000   5.101
   90        1.578   3.509   0.000   5.087
   91        1.582   3.537   0.000   5.119
   92        1.587   3.554   0.000   5.141
   93        1.578   3.560   0.000   5.139
   94        1.577   3.557   0.000   5.134
   95        1.579   3.550   0.000   5.129
   96        1.579   3.563   0.000   5.142
   97        1.577   3.535   0.000   5.112
   98        1.581   3.539   0.000   5.120
   99        1.577   3.526   0.000   5.103
  100        1.575   3.524   0.000   5.099
  101        1.587   3.619   0.000   5.206
  102        1.579   3.556   0.000   5.135
  103        1.579   3.530   0.000   5.108
  104        1.580   3.559   0.000   5.139
  105        1.588   3.604   0.000   5.192
  106        1.575   3.497   0.000   5.071
  107        1.579   3.451   0.000   5.030
--------------------------------------------------
tot        192.024 474.574  58.822 725.420



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.001   0.001   0.002
    2        0.001   0.001   0.017   0.020
    3        0.002   0.004   0.067   0.073
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000   0.000
    6       -0.003  -0.008  -0.015  -0.026
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.001   0.001
    9        0.000   0.001   0.002   0.003
   10       -0.000   0.000  -0.002  -0.002
   11        0.000   0.000   0.000   0.001
   12        0.000  -0.000   0.001   0.001
   13       -0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.001   0.001
   16        0.000   0.000   0.000   0.001
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.002   0.002
   19       -0.000   0.000   0.001   0.001
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.002   0.002
   25        0.000   0.000   0.000   0.001
   26        0.000   0.000   0.000   0.000
   27        0.003   0.004   0.081   0.088
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.002   0.002
   30        0.001   0.000   0.010   0.011
   31        0.000   0.000   0.000   0.000
   32       -0.000  -0.000   0.000   0.000
   33        0.000   0.002   0.070   0.072
   34        0.000   0.000   0.001   0.001
   35        0.000   0.000   0.001   0.001
   36        0.000   0.002   0.000   0.003
   37        0.000   0.003   0.000   0.004
   38        0.000   0.000   0.000   0.000
   39       -0.000  -0.002   0.000  -0.002
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.003  -0.080   0.000  -0.077
   46        0.018   0.531   0.000   0.549
   47        0.000   0.002   0.000   0.003
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.002   0.000  -0.002
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.001   0.000  -0.001
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.020  -0.535   0.000  -0.555
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.001   0.000  -0.001
   57        0.000  -0.002   0.000  -0.001
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.001   0.001   0.000   0.002
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.000   0.000   0.000
   63        0.025   0.012   0.000   0.037
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.001   0.000  -0.001
   66       -0.001  -0.007   0.000  -0.008
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.014  -0.261   0.000  -0.275
   70        0.000   0.003   0.000   0.003
   71       -0.000  -0.001   0.000  -0.001
   72        0.000  -0.001   0.000  -0.001
   73       -0.000  -0.006   0.000  -0.006
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.001   0.000  -0.001
   79       -0.000  -0.002   0.000  -0.002
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.002   0.000   0.003
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.005   0.000  -0.005
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.001   0.000   0.001
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000  -0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.002   0.000   0.002
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.001   0.000  -0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.019  -0.344   0.245  -0.081
 
    CHARGE:  cpu time    0.1291: real time    0.1303
    FORLOC:  cpu time    0.0350: real time    0.0351
    FORHF :  cpu time  117.5169: real time  119.6936
    FORNL :  cpu time    0.8401: real time    0.8520
    STRESS:  cpu time    2.4377: real time    2.4456
    FORCOR:  cpu time    0.3441: real time    0.3443
    FORHAR:  cpu time    0.0437: real time    0.0438
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21469.38214-21287.85000-15433.90213   -82.33340   191.25324   286.34777
  Hartree  7251.25983  7331.88145 11269.78817   -63.60971   107.20353   198.28685
  E(xc)   -3308.84415 -3308.88394 -3308.63337    -0.07563     0.19889     0.25506
  Local     -67.60502  -317.53155-10056.18458   154.48760  -293.50214  -474.38641
  n-local -1030.22129 -1031.08295 -1022.80274     1.93622    -0.78183     2.21974
  augment  2312.20908  2310.64050  2301.03380    -1.54163     0.26819    -1.17424
  Kinetic 15826.14501 15833.71576 15760.55189   -14.57625    -3.78490   -21.21557
  Fock    -2682.45901 -2682.64170 -2676.03915     0.70465    -0.68249    -0.15740
  -------------------------------------------------------------------------------------
  Total       0.34553    17.49081     3.05511    -5.00816     0.17249    -9.82420
  in kB       0.45088    22.82356     3.98657    -6.53509     0.22508   -12.81948
  external pressure =        9.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.322E+02 0.238E+03 0.821E+02   -.335E+02 -.237E+03 -.802E+02   0.508E+00 0.172E+01 0.156E+00   -.932E-03 -.105E-02 0.445E-03
   -.494E+02 -.235E+03 0.118E+03   0.478E+02 0.232E+03 -.115E+03   -.912E+00 -.935E+00 0.158E+01   -.263E-02 -.428E-02 0.209E-03
   0.188E+03 0.514E+02 -.113E+03   -.180E+03 -.522E+02 0.114E+03   0.203E+00 0.490E+00 -.960E+00   -.693E-02 0.311E-02 0.198E-03
   0.108E+02 0.305E+02 0.107E+03   -.823E+01 -.283E+02 -.109E+03   -.134E+01 -.586E+00 0.768E+00   -.335E-02 -.143E-03 0.884E-03
   0.606E+02 -.169E+03 -.101E+03   -.571E+02 0.165E+03 0.976E+02   -.121E+01 -.104E+01 -.207E+01   -.199E-02 -.305E-02 -.122E-05
   -.406E+02 -.103E+03 0.841E+01   0.438E+02 0.108E+03 -.591E+01   -.478E+00 -.156E+01 0.563E+00   -.151E-02 0.230E-02 -.134E-02
   -.883E+02 0.161E+03 0.600E+02   0.869E+02 -.161E+03 -.626E+02   -.165E+01 0.315E+01 -.927E-01   0.364E-02 0.266E-02 0.691E-03
   -.440E+02 0.691E+01 -.343E+02   0.416E+02 -.101E+02 0.371E+02   -.690E+00 0.972E+00 -.525E+00   0.368E-02 -.536E-02 0.163E-03
   -.594E+02 0.301E+02 -.237E+03   0.601E+02 -.290E+02 0.235E+03   -.793E+00 0.133E+01 -.218E+01   -.776E-03 -.928E-04 -.224E-02
   -.263E+01 -.139E+03 -.151E+03   0.198E+01 0.136E+03 0.153E+03   -.261E+00 -.433E+01 0.235E+00   0.941E-03 0.273E-02 0.111E-02
   -.120E+03 0.555E+02 -.346E+02   0.118E+03 -.547E+02 0.343E+02   -.274E+01 0.550E+00 -.499E-01   -.158E-02 -.245E-02 -.502E-03
   0.790E+02 0.488E+02 -.486E+02   -.782E+02 -.501E+02 0.493E+02   -.107E+01 0.117E+01 -.214E+00   -.337E-02 -.877E-04 -.528E-03
   -.402E+01 -.716E+02 -.633E+02   0.366E+01 0.717E+02 0.618E+02   -.249E+01 -.143E+01 -.296E+00   -.452E-02 0.256E-02 -.271E-03
   -.499E+02 -.221E+02 -.562E+02   0.493E+02 0.228E+02 0.582E+02   -.256E+01 0.156E+00 -.125E+01   -.201E-02 -.217E-02 -.122E-02
   -.410E+02 0.116E+02 -.382E+02   0.400E+02 -.950E+01 0.348E+02   0.518E+00 0.193E+00 0.115E+01   0.354E-02 -.310E-02 -.239E-02
   0.156E+02 -.938E+02 -.463E+02   -.122E+02 0.925E+02 0.483E+02   0.835E+00 -.951E+00 0.614E+00   0.401E-02 0.492E-02 -.264E-02
   -.737E+02 0.501E+01 -.100E+02   0.736E+02 -.769E+01 0.893E+01   -.576E+00 0.882E-01 0.461E-01   0.390E-02 -.193E-02 -.682E-03
   0.400E+02 -.135E+01 0.508E+02   -.402E+02 0.307E+01 -.491E+02   0.359E+00 -.212E+00 -.110E+00   -.459E-02 0.460E-03 -.113E-02
   0.903E+02 0.665E+02 -.619E+02   -.912E+02 -.694E+02 0.612E+02   0.584E+00 0.155E+01 -.730E+00   -.475E-02 0.183E-02 -.128E-02
   0.122E+03 -.288E+02 0.113E+02   -.120E+03 0.305E+02 -.142E+02   0.154E+01 -.101E+01 0.685E+00   -.355E-02 -.230E-02 -.344E-03
   0.790E+02 0.436E+02 0.530E+02   -.806E+02 -.403E+02 -.503E+02   0.124E+01 0.122E+01 0.496E+00   0.918E-03 -.152E-02 -.485E-04
   -.155E+02 0.697E+02 -.109E+03   0.171E+02 -.747E+02 0.110E+03   0.315E-01 0.289E+01 -.134E+01   0.347E-03 0.357E-02 -.505E-03
   0.681E+02 -.530E+02 -.773E+02   -.642E+02 0.538E+02 0.776E+02   0.841E+00 -.608E+00 -.495E+00   0.108E-02 -.206E-02 -.786E-04
   -.152E+03 -.333E+01 0.183E+02   0.151E+03 0.448E+01 -.180E+02   -.122E+01 0.821E+00 -.326E+00   0.405E-02 -.410E-03 -.957E-03
   -.112E+03 -.455E+02 -.540E+02   0.110E+03 0.434E+02 0.555E+02   -.125E+00 -.222E-01 -.139E+01   0.436E-02 0.257E-02 -.136E-02
   -.318E+02 -.142E+03 -.348E+02   0.283E+02 0.141E+03 0.333E+02   0.211E+01 -.367E+01 -.118E+00   0.209E-02 -.239E-02 0.597E-04
   0.585E+02 0.749E+01 0.114E+03   -.610E+02 -.868E+01 -.111E+03   0.143E+01 -.101E+01 -.370E+00   -.847E-02 0.400E-02 -.117E-02
   0.337E+02 0.674E+02 0.351E+02   -.386E+02 -.648E+02 -.334E+02   0.117E+01 0.787E+00 0.108E+00   -.401E-02 -.948E-03 0.269E-03
   0.838E+02 -.133E+02 -.957E+01   -.843E+02 0.128E+02 0.110E+02   0.291E+01 0.129E+01 -.398E+00   -.392E-02 -.200E-02 0.122E-02
   0.142E+02 0.492E+02 0.130E+03   -.148E+02 -.497E+02 -.129E+03   0.391E+00 0.189E+01 0.136E+01   -.148E-02 0.264E-02 0.209E-02
   0.160E+02 0.866E+02 0.578E+02   -.148E+02 -.848E+02 -.613E+02   0.768E+00 0.106E+01 0.170E+00   0.691E-03 0.137E-02 0.564E-03
   0.886E+02 -.307E+02 0.162E+03   -.878E+02 0.308E+02 -.165E+03   0.100E+01 0.101E+01 0.255E+01   0.137E-02 -.399E-02 0.646E-03
   -.120E+03 -.733E+02 0.458E+02   0.121E+03 0.719E+02 -.506E+02   0.901E+00 -.497E+00 -.989E+00   0.128E-01 0.379E-02 0.665E-02
   -.506E+02 0.496E+02 -.446E+02   0.536E+02 -.509E+02 0.421E+02   0.961E-01 0.987E-01 -.228E+01   0.330E-02 0.302E-03 0.705E-03
   -.938E+02 -.319E+02 0.538E+02   0.920E+02 0.320E+02 -.566E+02   -.928E-01 0.614E+00 0.700E+00   0.262E-02 -.336E-02 0.821E-03
   0.115E+02 0.247E+02 -.600E+02   -.126E+02 -.284E+02 0.677E+02   0.792E+00 0.298E+01 -.878E+01   0.101E-02 0.193E-02 -.632E-03
   -.151E+02 0.109E+03 0.732E+02   0.161E+02 -.114E+03 -.816E+02   -.767E+00 0.452E+01 0.858E+01   -.620E-03 -.145E-03 -.235E-03
   -.369E+02 -.889E+02 0.281E+02   0.384E+02 0.919E+02 -.359E+02   -.111E+01 -.160E+01 0.888E+01   -.117E-02 -.160E-02 -.775E-03
   0.264E+02 0.969E+01 0.439E+02   -.264E+02 -.108E+02 -.502E+02   0.318E+00 0.389E+00 0.612E+01   -.277E-02 0.134E-02 0.160E-03
   0.352E+02 0.233E+02 0.937E+02   -.364E+02 -.229E+02 -.101E+03   0.115E+01 -.917E+00 0.627E+01   -.163E-02 0.120E-03 -.742E-04
   0.464E+02 -.741E+02 0.150E+03   -.487E+02 0.796E+02 -.163E+03   0.232E+01 -.461E+01 0.964E+01   -.119E-02 -.151E-02 -.256E-03
   -.164E+02 -.290E+02 0.624E+02   0.174E+02 0.293E+02 -.718E+02   -.138E+01 -.128E+01 0.932E+01   0.182E-02 0.102E-02 -.175E-02
   -.315E+02 0.499E+02 0.836E+02   0.326E+02 -.537E+02 -.893E+02   -.123E+01 0.397E+01 0.443E+01   0.215E-02 0.118E-02 -.728E-03
   0.425E+01 0.309E+02 0.788E+02   -.681E+01 -.306E+02 -.876E+02   0.235E+01 -.829E+00 0.878E+01   0.209E-02 -.209E-02 -.502E-03
   0.835E+01 0.102E+03 -.168E+02   -.311E+02 -.102E+03 0.199E+02   0.225E+02 -.104E+01 -.188E+01   0.719E-02 -.810E-03 0.957E-04
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 -----------------------------------------------------------------------------------------------
   -.253E+02 -.202E+02 -.182E+02   0.995E-13 -.924E-13 -.309E-11   0.219E+02 0.207E+02 0.545E+01   0.354E-02 -.582E-03 0.122E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05315      5.79366      2.44063        -1.632195     -1.628055      1.157735
      0.03456      9.42802      2.38605        -0.471179      0.389109      0.969383
      3.80130      1.96783      2.33522         2.783910     -1.575595      1.132214
      3.66916      5.66341      2.35510         2.502837      2.076408     -1.723912
      3.72960      9.43031      2.33283         2.416139     -0.529431     -0.201566
      7.54868      1.79510      2.32824         3.113622      4.778200      0.667834
      7.48885      5.84843      2.49696         0.257376     -2.478524     -1.431214
      7.44145      9.55506      2.33008        -1.355007     -2.427331      2.078989
     11.26033      0.03593      9.39582         0.967921     -0.055292      1.001391
     11.26571      3.51349      0.01605        -0.418520     -0.184422      1.308496
     11.27337      7.50379      0.05466         0.612274     -0.024317     -0.103195
      3.76505      0.23696      9.53563         0.819194     -1.941016      0.580567
      3.72378      3.81541      9.52007         0.291642      1.222996     -0.819953
      3.81382      7.58722     -0.03862         0.408149      0.664844      2.258011
      7.58890      0.00771      0.06826        -1.147234      1.309763     -2.841327
      7.50054      3.76954      0.05690         1.344303      0.147520      0.774836
      7.58164      7.56117      9.52613         0.205936     -1.906465     -0.618004
      1.98914     11.26025      7.17325        -0.268344      1.194654      0.667208
      1.89781      3.78995      7.06545        -0.780775     -2.728896      0.397726
      1.89926      7.36231      7.23546         0.472432      1.538604     -2.137851
      5.78273      0.00773      7.20818        -1.745929      1.249853      0.788409
      5.64349      3.96799      7.20688         1.378837     -5.277165      1.942676
      5.67835      7.47290      7.19571         2.254406      1.200676      0.738774
      9.28286      0.03576      7.14832         0.786538      0.578085      0.471631
      9.47522      3.86328      7.11206        -1.004349     -0.807837      1.560839
      9.69398      7.61259      7.12280        -3.634320      1.072486     -0.340692
      1.90646      1.86846      4.58557        -2.436349      0.249104      1.340392
      2.17408      5.58651      4.72028        -3.601771      1.354082      1.498002
      2.00593      9.52856      4.76228        -1.038176     -1.662201      1.118667
      5.80007      1.95963      4.90782        -0.528873     -1.465848     -0.625880
      5.73229      5.72081      4.84484         0.615383     -0.086058     -2.279315
      5.74681      9.48879      5.03585        -0.430244     -0.255863     -3.098311
      9.44808      1.94168      4.74382         1.288940      0.279606     -2.961869
      9.43221      5.79479      4.78109         2.269829     -0.644661      0.292692
      9.46039      9.53265      4.85029        -0.510520     -0.119730     -1.835454
     11.21957      1.81314      0.15546        -0.160885     -0.285651     -2.386272
      0.06935      5.57426      0.43081         0.118897      0.193928      1.447061
      0.05015      9.38172      0.22758         0.253123      1.266617      2.461518
      3.77219      2.04897      0.38448         0.402238     -0.706447      0.759336
      3.68475      5.70087      0.43254         0.064771     -0.657696     -0.240222
      3.68583      9.44630      0.55636         0.315877      0.222365     -2.029731
      7.54552      1.90046      0.24884        -0.611975     -1.211821      1.264971
      7.55250      5.72055      0.55280        -0.233350      0.778758     -0.659496
      7.45578      9.42397      0.33118         0.140329     -0.608757      1.315996
      0.06002      0.70879      2.17397         3.216544     -1.412347      0.947118
     -0.00615      3.12203      2.12182        -0.256787      5.180149     -2.285005
     11.21491      7.57375      1.99094         0.514049      0.347844      0.607022
      4.13993      0.15420      1.83644        -1.935712      0.140740      0.865289
      3.67183      3.79712      2.21848         0.133260     -0.386491     -1.544047
      4.05487      7.55358      2.09425        -1.268855     -0.483587     -1.162486
      7.64623      0.04723      1.91086        -0.330311     -2.440793      0.618662
      7.93777      3.74762      1.94552        -2.032368     -0.307676     -0.574267
      7.50316      7.56397      2.17352         0.649399      2.684513     -1.296910
     11.19808      2.06811      4.20640        -0.120707      0.195475      4.077098
      0.05713      5.77992      4.45200        -0.138032     -0.646170     -1.113956
      0.14638      9.55531      4.26190        -2.292538     -0.603570     -0.193884
      3.76560      1.96417      4.42555        -0.840743     -0.200090     -1.894933
      3.95786      5.67683      4.19584        -2.194430     -0.445924      2.868088
      3.71412      9.35990      4.61165         3.112489      0.512755     -0.469446
      7.63494      1.88346      4.22756        -3.030671      0.217125      2.059281
      7.52604      5.66955      4.46566         0.116436      0.232422      0.294781
      7.51975      9.28093      4.33961         0.819079      1.244846     -0.041486
      1.17941      1.83173      2.57354         1.793218     -3.437833     -1.701567
      1.87456      5.66447      2.78473         0.545154      0.127039      0.004357
      2.02221      9.12208      2.77205        -2.668196      1.109018      0.284346
      5.73221      1.91507      2.75851        -1.822501      0.560222      0.470298
      5.68300      5.79814      2.86711         1.213331     -1.252771     -0.612085
      5.54743      9.51236      2.77686         3.260097      0.484395      0.742863
      9.49692      1.72063      2.80893        -2.681089     -0.139715      1.215591
      9.50435      5.70330      2.98921        -0.404230      0.136992     -1.715626
      9.49680      9.58603      2.81331         0.077023     -0.044316     -0.405228
      1.73298      0.04363      4.87764         1.066912     -0.081282      1.240855
      1.66057      3.79230      5.15517         1.324568     -0.776043     -0.744508
      1.91978      7.35101      5.22849         0.320611      1.225461      0.165091
      5.63799     -0.00113      5.26371         0.394619     -0.312168     -1.174988
      5.63309      3.67612      5.36098         0.344819      2.006956     -1.972435
      5.82796      7.54860      5.27212        -1.159435     -0.632283      0.141242
      9.39585      0.04266      5.15791         0.188195     -1.577987      0.654909
      9.26869      3.93837      5.29091         0.813406     -0.154289     -0.299109
      9.70740      7.65276      5.13538        -0.331505      0.442385      1.186098
      1.89922      1.80065      6.71159         0.269623     -1.122539     -1.147206
      1.96071      5.57018      6.69379         0.210207      0.935785      1.297564
      1.99649      9.39863      6.75902        -0.672577      0.906524     -0.725869
      5.58827      1.78723      6.85545         0.509270      1.554687     -1.207719
      5.56887      5.62838      6.73662        -0.505589      2.912164      0.556537
      5.93548      9.43201      6.85237        -0.686986     -1.257064      0.250056
      9.36323      1.83856      6.71276         0.530272      0.815384      0.615888
      9.43261      5.93164      7.00989         0.527376     -4.558251     -1.524658
      9.08398      9.44974      6.84713         1.104268      0.608690     -1.353027
      1.92542      0.17646      9.30584         0.037532     -0.682578     -1.756821
      2.02826      3.60422      9.12174        -2.310172      0.765174     -0.190488
      2.11166      7.72836      9.13097        -3.993588     -1.022339      0.714792
      5.69008     11.31069      9.07254         0.305169     -0.157582      2.389845
      5.64092      3.81397      9.17792        -0.680643      0.541802     -0.458101
      5.71767      7.45424      9.17240        -0.191200      0.388150     -1.141017
      9.40591     11.14673      9.16215        -0.251396      0.350916     -0.223500
      9.24492      3.65442      9.07499         3.294107      0.868690     -0.190879
      9.52240      7.51352      9.37495        -1.664199      0.462640     -1.028842
      0.01770     11.16827      7.58998         0.127692      0.354103     -0.803893
      0.06851      3.56358      7.50532        -1.633086      1.156423      0.832273
      0.00964      7.43968      7.70501         2.965593      0.347689     -0.012171
      3.89225     11.29366      7.66160        -2.932832     -0.345128     -0.963002
      3.73007      3.71791      7.34501         1.164076      0.473441      1.865854
      3.67050      7.55924      7.57876         3.971162     -0.487768     -0.861396
      7.50207      0.21115      7.67151         2.732530     -0.370645     -0.683980
      7.53409      3.69039      7.43964        -0.837488      1.136157      0.278778
      7.60209      7.29353      7.42389        -1.859130      1.413894      2.568868
 -----------------------------------------------------------------------------------
    total drift:                                0.076416      0.020747     -0.078678


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1151.83819188 eV

  energy  without entropy=    -1151.83819188  energy(sigma->0) =    -1151.83819188
 
 d Force = 0.4995338E+02[ 0.342E+01, 0.965E+02]  d Energy = 0.4145986E+02 0.849E+01
 d Force = 0.1087844E+04[ 0.273E+03, 0.190E+04]  d Ewald  = 0.1040247E+04 0.476E+02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8004: real time    2.8013


--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:  -41.459857  1 .order  -49.953375  -96.490834   -3.415917
  (g-gl).g = 0.965E+02      g.g   = 0.965E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.965E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.09117  (harmonic =   1.03670) maximal distance =0.37649981
 next E    = -1151.987470   (d E  = -41.60913)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0374: real time    0.0463
    FEWALD:  cpu time    0.0027: real time    0.0029

 real space projection operators:
  total allocation   :      26268.80 KBytes
  max/ min on nodes  :       2201.16       2171.75

    ORTHCH:  cpu time    0.3177: real time    0.3235
     LOOP+:  cpu time 1487.6250: real time 1505.4303


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3217
    SETDIJ:  cpu time    2.4457: real time    2.4466
     EDDAV:  cpu time   59.1576: real time   60.1779
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1300: real time    0.1300
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.0521: real time   63.0787

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1618275E+01  (-0.5211401E+01)
 number of electron     852.0000045 magnetization       0.0000154
 augmentation part      164.1690331 magnetization       0.0020468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25834.56747016
  -exchange      EXHF   =      2652.75604787
  -V(xc)+E(xc)   XCENC  =      3212.45045871
  PAW double counting   =    104647.96438732  -103689.54085302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13460.25807863
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1150.21990957 eV

  energy without entropy =    -1150.21990957  energy(sigma->0) =    -1150.21990957
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3278: real time    0.3280
    SETDIJ:  cpu time    2.4523: real time    2.4531
     EDDAV:  cpu time   59.1321: real time   59.5632
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1263
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0355: real time   62.4729

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) :-0.1557697E+01  (-0.1020163E+01)
 number of electron     852.0000040 magnetization      -0.0000093
 augmentation part      164.1714517 magnetization       0.0042566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25831.48518781
  -exchange      EXHF   =      2652.79271562
  -V(xc)+E(xc)   XCENC  =      3212.32690265
  PAW double counting   =    104658.05293767  -103699.67814743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13464.76242529
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.77760625 eV

  energy without entropy =    -1151.77760625  energy(sigma->0) =    -1151.77760625
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3220
    SETDIJ:  cpu time    2.4373: real time    2.4678
     EDDAV:  cpu time   59.9706: real time   60.5440
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1188
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.8441: real time   63.4550

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1514293E+00  (-0.1089283E+00)
 number of electron     852.0000037 magnetization       0.0000055
 augmentation part      164.1836688 magnetization       0.0043004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25831.45950257
  -exchange      EXHF   =      2652.99815382
  -V(xc)+E(xc)   XCENC  =      3212.35659260
  PAW double counting   =    104644.49057337  -103686.00221034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.28824077
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92903555 eV

  energy without entropy =    -1151.92903555  energy(sigma->0) =    -1151.92903555
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3160: real time    0.3188
    SETDIJ:  cpu time    2.4271: real time    2.4411
     EDDAV:  cpu time   59.5313: real time   60.0333
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1244: real time    0.1244
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.4012: real time   62.9200

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2687203E-02  (-0.6809462E-02)
 number of electron     852.0000035 magnetization      -0.0000034
 augmentation part      164.1843854 magnetization       0.0034027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25831.20240592
  -exchange      EXHF   =      2653.00327519
  -V(xc)+E(xc)   XCENC  =      3212.36577360
  PAW double counting   =    104633.59767165  -103675.24546834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.42079286
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92634834 eV

  energy without entropy =    -1151.92634834  energy(sigma->0) =    -1151.92634834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3204
    SETDIJ:  cpu time    2.4618: real time    2.4774
     EDDAV:  cpu time   59.5852: real time   60.2544
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1309: real time    0.1309
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4969: real time   63.1854

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) : 0.1176019E-02  (-0.1242506E-02)
 number of electron     852.0000034 magnetization       0.0000020
 augmentation part      164.1850787 magnetization       0.0034988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.94331950
  -exchange      EXHF   =      2652.95796718
  -V(xc)+E(xc)   XCENC  =      3212.36177729
  PAW double counting   =    104627.16813000  -103668.91211775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.53320788
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92517233 eV

  energy without entropy =    -1151.92517233  energy(sigma->0) =    -1151.92517233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3236
    SETDIJ:  cpu time    2.4359: real time    2.4384
     EDDAV:  cpu time   59.7594: real time   61.3890
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1215
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.6419: real time   64.2751

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1070299E-03  (-0.4590258E-03)
 number of electron     852.0000034 magnetization      -0.0000012
 augmentation part      164.1859052 magnetization       0.0035818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.74472041
  -exchange      EXHF   =      2652.94383519
  -V(xc)+E(xc)   XCENC  =      3212.35633451
  PAW double counting   =    104623.20868324  -103665.02432043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.64047574
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92506530 eV

  energy without entropy =    -1151.92506530  energy(sigma->0) =    -1151.92506530
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3203
    SETDIJ:  cpu time    2.4373: real time    2.4497
     EDDAV:  cpu time   60.1063: real time   60.7495
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1217
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.9846: real time   63.6434

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.9158233E-05  (-0.1670601E-03)
 number of electron     852.0000033 magnetization       0.0000007
 augmentation part      164.1861060 magnetization       0.0037080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.59315157
  -exchange      EXHF   =      2652.94391643
  -V(xc)+E(xc)   XCENC  =      3212.35245029
  PAW double counting   =    104620.96000972  -103662.83199398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.73190368
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92507445 eV

  energy without entropy =    -1151.92507445  energy(sigma->0) =    -1151.92507445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3190
    SETDIJ:  cpu time    2.4470: real time    2.4574
     EDDAV:  cpu time   59.9042: real time   61.4466
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1247
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.7927: real time   64.3502

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.1449467E-04  (-0.6228272E-04)
 number of electron     852.0000033 magnetization      -0.0000005
 augmentation part      164.1865153 magnetization       0.0036850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.47720830
  -exchange      EXHF   =      2652.94292728
  -V(xc)+E(xc)   XCENC  =      3212.34961432
  PAW double counting   =    104619.50826171  -103661.41814573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.80613657
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92508895 eV

  energy without entropy =    -1151.92508895  energy(sigma->0) =    -1151.92508895
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3249
    SETDIJ:  cpu time    2.4542: real time    2.4678
     EDDAV:  cpu time   59.4900: real time   60.0552
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.1240: real time    0.1259
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.3903: real time   62.9771

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.1578059E-04  (-0.3606882E-04)
 number of electron     852.0000033 magnetization       0.0000002
 augmentation part      164.1865864 magnetization       0.0037112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.40038614
  -exchange      EXHF   =      2652.93938773
  -V(xc)+E(xc)   XCENC  =      3212.34754778
  PAW double counting   =    104618.53257908  -103660.46600801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.85382350
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92510473 eV

  energy without entropy =    -1151.92510473  energy(sigma->0) =    -1151.92510473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3197: real time    0.3238
    SETDIJ:  cpu time    2.5049: real time    2.5245
     EDDAV:  cpu time   59.4384: real time   60.0810
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1274: real time    0.1279
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   62.3934: real time   63.0602

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.9317286E-05  (-0.2423506E-04)
 number of electron     852.0000033 magnetization      -0.0000002
 augmentation part      164.1865710 magnetization       0.0037288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.34599889
  -exchange      EXHF   =      2652.93652158
  -V(xc)+E(xc)   XCENC  =      3212.34595677
  PAW double counting   =    104617.94289956  -103659.89007351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.89001789
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92511405 eV

  energy without entropy =    -1151.92511405  energy(sigma->0) =    -1151.92511405
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3200
    SETDIJ:  cpu time    2.4328: real time    2.4429
     EDDAV:  cpu time   59.2650: real time   59.9700
       DOS:  cpu time    0.0009: real time    0.0013
    CHARGE:  cpu time    0.1218: real time    0.1245
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1405: real time   62.8599

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.6138012E-05  (-0.1650712E-04)
 number of electron     852.0000033 magnetization       0.0000001
 augmentation part      164.1865793 magnetization       0.0037575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.30273276
  -exchange      EXHF   =      2652.93505669
  -V(xc)+E(xc)   XCENC  =      3212.34474221
  PAW double counting   =    104617.56926688  -103659.52498881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.92206272
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92512018 eV

  energy without entropy =    -1151.92512018  energy(sigma->0) =    -1151.92512018
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3211: real time    0.3276
    SETDIJ:  cpu time    2.4622: real time    2.4951
     EDDAV:  cpu time   57.8166: real time   59.1386
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1239: real time    0.1243
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7261: real time   62.0879

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.3587091E-05  (-0.1035657E-04)
 number of electron     852.0000033 magnetization      -0.0000001
 augmentation part      164.1865936 magnetization       0.0037767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.27011157
  -exchange      EXHF   =      2652.93392488
  -V(xc)+E(xc)   XCENC  =      3212.34385702
  PAW double counting   =    104617.32322778  -103659.28406534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.94755488
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92512377 eV

  energy without entropy =    -1151.92512377  energy(sigma->0) =    -1151.92512377
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3258
    SETDIJ:  cpu time    2.4347: real time    2.4419
     EDDAV:  cpu time   57.7576: real time   58.4478
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.5145: real time   61.2165

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1505934E-05  (-0.6707887E-05)
 number of electron     852.0000033 magnetization      -0.0000001
 augmentation part      164.1865936 magnetization       0.0037767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58209.84152454
  -Hartree energ DENC   =    -25830.24650681
  -exchange      EXHF   =      2652.93289014
  -V(xc)+E(xc)   XCENC  =      3212.34321755
  PAW double counting   =    104617.15660326  -103659.12022096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13465.96670679
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1151.92512528 eV

  energy without entropy =    -1151.92512528  energy(sigma->0) =    -1151.92512528
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.6895       2 -73.1442       3 -72.8866       4 -72.4787       5 -71.5108
       6 -71.8417       7 -72.0685       8 -73.1220       9 -72.1590      10 -72.0874
      11 -72.5438      12 -72.1530      13 -72.3690      14 -72.2529      15 -72.3635
      16 -71.7521      17 -72.9373      18 -72.7608      19 -72.0215      20 -72.6576
      21 -71.4644      22 -72.1513      23 -73.0674      24 -72.5635      25 -72.4839
      26 -72.0735      27 -72.4869      28 -72.3675      29 -71.7017      30 -72.5648
      31 -72.7019      32 -72.4711      33 -71.5094      34 -72.3284      35 -72.8638
      36 -63.8632      37 -63.9144      38 -64.1490      39 -64.9283      40 -64.3819
      41 -63.8315      42 -63.7844      43 -63.9591      44 -64.7664      45 -64.2396
      46 -63.0126      47 -65.2501      48 -63.8791      49 -64.7992      50 -63.3592
      51 -65.5002      52 -62.9270      53 -64.4725      54 -63.8601      55 -63.3137
      56 -64.1591      57 -64.3809      58 -65.0765      59 -63.8090      60 -64.2017
      61 -64.5344      62 -64.3788      63 -65.4076      64 -65.0685      65 -64.0791
      66 -64.1259      67 -63.9030      68 -63.5861      69 -62.7745      70 -64.4015
      71 -64.4712      72 -64.1871      73 -64.0757      74 -63.7091      75 -64.1916
      76 -64.7672      77 -64.6680      78 -64.4870      79 -64.2640      80 -64.4320
      81 -63.6637      82 -64.6718      83 -64.0046      84 -63.4228      85 -65.6298
      86 -64.7036      87 -63.9971      88 -64.2904      89 -64.0839      90 -64.1087
      91 -64.2399      92 -64.2919      93 -63.5928      94 -63.9665      95 -64.6076
      96 -64.4228      97 -63.7561      98 -64.6197      99 -64.3732     100 -63.8625
     101 -65.1713     102 -63.9958     103 -63.8712     104 -64.7853     105 -64.4132
     106 -63.4412     107 -63.7131
 
 
 
 E-fermi :   4.4049     XC(G=0):  -8.7638     alpha+bet :-12.3988

 Fermi energy:         4.4049224236

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0849      1.00000
      2     -59.0504      1.00000
      3     -59.0235      1.00000
      4     -58.8915      1.00000
      5     -58.8672      1.00000
      6     -58.8030      1.00000
      7     -58.7164      1.00000
      8     -58.6841      1.00000
      9     -58.6611      1.00000
     10     -58.6441      1.00000
     11     -58.5533      1.00000
     12     -58.5353      1.00000
     13     -58.5310      1.00000
     14     -58.4964      1.00000
     15     -58.4774      1.00000
     16     -58.4624      1.00000
     17     -58.4237      1.00000
     18     -58.3937      1.00000
     19     -58.3805      1.00000
     20     -58.3718      1.00000
     21     -58.3258      1.00000
     22     -58.2662      1.00000
     23     -58.1899      1.00000
     24     -58.1660      1.00000
     25     -58.1518      1.00000
     26     -58.1481      1.00000
     27     -58.0763      1.00000
     28     -58.0396      1.00000
     29     -58.0285      1.00000
     30     -57.8501      1.00000
     31     -57.7507      1.00000
     32     -57.7395      1.00000
     33     -57.5617      1.00000
     34     -57.5596      1.00000
     35     -57.5516      1.00000
     36     -33.7985      1.00000
     37     -33.7650      1.00000
     38     -33.7351      1.00000
     39     -33.7194      1.00000
     40     -33.6917      1.00000
     41     -33.6769      1.00000
     42     -33.6483      1.00000
     43     -33.5984      1.00000
     44     -33.5678      1.00000
     45     -33.5302      1.00000
     46     -33.5273      1.00000
     47     -33.5064      1.00000
     48     -33.5021      1.00000
     49     -33.4897      1.00000
     50     -33.4873      1.00000
     51     -33.4734      1.00000
     52     -33.4587      1.00000
     53     -33.4425      1.00000
     54     -33.4339      1.00000
     55     -33.4083      1.00000
     56     -33.4075      1.00000
     57     -33.3781      1.00000
     58     -33.3673      1.00000
     59     -33.3462      1.00000
     60     -33.3426      1.00000
     61     -33.3227      1.00000
     62     -33.3119      1.00000
     63     -33.2961      1.00000
     64     -33.2909      1.00000
     65     -33.2887      1.00000
     66     -33.2707      1.00000
     67     -33.2570      1.00000
     68     -33.2323      1.00000
     69     -33.2225      1.00000
     70     -33.2033      1.00000
     71     -33.1929      1.00000
     72     -33.1765      1.00000
     73     -33.1609      1.00000
     74     -33.1567      1.00000
     75     -33.1454      1.00000
     76     -33.1338      1.00000
     77     -33.1277      1.00000
     78     -33.1222      1.00000
     79     -33.1182      1.00000
     80     -33.1168      1.00000
     81     -33.1129      1.00000
     82     -33.0995      1.00000
     83     -33.0900      1.00000
     84     -33.0815      1.00000
     85     -33.0738      1.00000
     86     -33.0644      1.00000
     87     -33.0298      1.00000
     88     -33.0233      1.00000
     89     -33.0126      1.00000
     90     -33.0092      1.00000
     91     -33.0041      1.00000
     92     -33.0012      1.00000
     93     -32.9930      1.00000
     94     -32.9764      1.00000
     95     -32.9718      1.00000
     96     -32.9541      1.00000
     97     -32.9493      1.00000
     98     -32.9480      1.00000
     99     -32.9412      1.00000
    100     -32.8976      1.00000
    101     -32.8894      1.00000
    102     -32.8802      1.00000
    103     -32.8641      1.00000
    104     -32.8458      1.00000
    105     -32.8418      1.00000
    106     -32.8391      1.00000
    107     -32.8367      1.00000
    108     -32.8205      1.00000
    109     -32.8136      1.00000
    110     -32.8097      1.00000
    111     -32.7829      1.00000
    112     -32.7499      1.00000
    113     -32.7236      1.00000
    114     -32.7170      1.00000
    115     -32.7154      1.00000
    116     -32.7018      1.00000
    117     -32.6891      1.00000
    118     -32.6788      1.00000
    119     -32.6465      1.00000
    120     -32.6415      1.00000
    121     -32.6324      1.00000
    122     -32.6258      1.00000
    123     -32.5966      1.00000
    124     -32.5419      1.00000
    125     -32.4869      1.00000
    126     -32.4427      1.00000
    127     -32.4329      1.00000
    128     -32.4240      1.00000
    129     -32.3765      1.00000
    130     -32.3761      1.00000
    131     -32.3524      1.00000
    132     -32.2838      1.00000
    133     -32.2724      1.00000
    134     -32.2606      1.00000
    135     -32.2514      1.00000
    136     -32.2466      1.00000
    137     -32.2238      1.00000
    138     -32.2100      1.00000
    139     -32.1644      1.00000
    140     -32.1287      1.00000
    141     -17.9148      1.00000
    142     -17.6172      1.00000
    143     -17.4096      1.00000
    144     -17.3271      1.00000
    145     -17.2166      1.00000
    146     -16.9650      1.00000
    147     -16.9035      1.00000
    148     -16.8540      1.00000
    149     -16.8255      1.00000
    150     -16.7361      1.00000
    151     -16.6692      1.00000
    152     -16.6268      1.00000
    153     -16.5881      1.00000
    154     -16.5421      1.00000
    155     -16.5070      1.00000
    156     -16.4420      1.00000
    157     -16.3831      1.00000
    158     -16.3414      1.00000
    159     -16.3206      1.00000
    160     -16.2656      1.00000
    161     -16.2400      1.00000
    162     -16.1672      1.00000
    163     -16.1120      1.00000
    164     -16.0660      1.00000
    165     -16.0457      1.00000
    166     -16.0086      1.00000
    167     -15.9993      1.00000
    168     -15.9850      1.00000
    169     -15.9716      1.00000
    170     -15.9449      1.00000
    171     -15.9253      1.00000
    172     -15.8880      1.00000
    173     -15.8786      1.00000
    174     -15.8652      1.00000
    175     -15.8249      1.00000
    176     -15.8005      1.00000
    177     -15.7738      1.00000
    178     -15.7530      1.00000
    179     -15.7310      1.00000
    180     -15.7166      1.00000
    181     -15.6459      1.00000
    182     -15.6178      1.00000
    183     -15.5941      1.00000
    184     -15.5620      1.00000
    185     -15.5308      1.00000
    186     -15.4966      1.00000
    187     -15.4803      1.00000
    188     -15.4779      1.00000
    189     -15.4478      1.00000
    190     -15.4049      1.00000
    191     -15.4013      1.00000
    192     -15.3764      1.00000
    193     -15.3047      1.00000
    194     -15.2563      1.00000
    195     -15.2161      1.00000
    196     -15.1962      1.00000
    197     -15.1685      1.00000
    198     -15.1082      1.00000
    199     -15.0597      1.00000
    200     -15.0042      1.00000
    201     -15.0016      1.00000
    202     -14.9777      1.00000
    203     -14.9026      1.00000
    204     -14.8907      1.00000
    205     -14.7988      1.00000
    206     -14.7578      1.00000
    207     -14.7252      1.00000
    208     -14.3967      1.00000
    209     -14.3238      1.00000
    210     -14.0271      1.00000
    211     -13.4631      1.00000
    212     -12.5277      1.00000
    213      -3.7173      1.00000
    214      -3.6022      1.00000
    215      -3.4970      1.00000
    216      -3.4398      1.00000
    217      -3.4148      1.00000
    218      -3.2730      1.00000
    219      -3.1922      1.00000
    220      -3.1689      1.00000
    221      -3.0980      1.00000
    222      -3.0026      1.00000
    223      -2.9856      1.00000
    224      -2.9534      1.00000
    225      -2.9109      1.00000
    226      -2.8552      1.00000
    227      -2.8496      1.00000
    228      -2.8239      1.00000
    229      -2.7975      1.00000
    230      -2.7355      1.00000
    231      -2.6898      1.00000
    232      -2.6736      1.00000
    233      -2.6426      1.00000
    234      -2.6007      1.00000
    235      -2.5569      1.00000
    236      -2.5457      1.00000
    237      -2.4785      1.00000
    238      -2.4753      1.00000
    239      -2.4618      1.00000
    240      -2.4071      1.00000
    241      -2.3804      1.00000
    242      -2.3612      1.00000
    243      -2.3305      1.00000
    244      -2.3136      1.00000
    245      -2.2974      1.00000
    246      -2.2659      1.00000
    247      -2.2390      1.00000
    248      -2.2075      1.00000
    249      -2.1842      1.00000
    250      -2.1490      1.00000
    251      -2.1054      1.00000
    252      -2.0593      1.00000
    253      -2.0435      1.00000
    254      -2.0315      1.00000
    255      -2.0067      1.00000
    256      -1.9758      1.00000
    257      -1.9722      1.00000
    258      -1.9589      1.00000
    259      -1.9529      1.00000
    260      -1.9139      1.00000
    261      -1.8958      1.00000
    262      -1.8635      1.00000
    263      -1.8406      1.00000
    264      -1.8314      1.00000
    265      -1.7932      1.00000
    266      -1.7664      1.00000
    267      -1.7377      1.00000
    268      -1.7258      1.00000
    269      -1.7125      1.00000
    270      -1.6991      1.00000
    271      -1.6852      1.00000
    272      -1.6744      1.00000
    273      -1.6583      1.00000
    274      -1.6406      1.00000
    275      -1.6067      1.00000
    276      -1.5950      1.00000
    277      -1.5816      1.00000
    278      -1.5451      1.00000
    279      -1.5272      1.00000
    280      -1.5097      1.00000
    281      -1.5004      1.00000
    282      -1.4527      1.00000
    283      -1.4402      1.00000
    284      -1.4318      1.00000
    285      -1.4152      1.00000
    286      -1.4051      1.00000
    287      -1.3803      1.00000
    288      -1.3639      1.00000
    289      -1.3286      1.00000
    290      -1.3082      1.00000
    291      -1.2691      1.00000
    292      -1.2566      1.00000
    293      -1.2359      1.00000
    294      -1.1987      1.00000
    295      -1.1853      1.00000
    296      -1.1556      1.00000
    297      -1.1288      1.00000
    298      -1.1062      1.00000
    299      -1.0951      1.00000
    300      -1.0733      1.00000
    301      -1.0502      1.00000
    302      -1.0366      1.00000
    303      -0.9924      1.00000
    304      -0.9419      1.00000
    305      -0.9309      1.00000
    306      -0.9009      1.00000
    307      -0.8905      1.00000
    308      -0.8710      1.00000
    309      -0.8548      1.00000
    310      -0.8440      1.00000
    311      -0.8228      1.00000
    312      -0.7981      1.00000
    313      -0.7527      1.00000
    314      -0.7234      1.00000
    315      -0.6932      1.00000
    316      -0.6774      1.00000
    317      -0.6378      1.00000
    318      -0.6215      1.00000
    319      -0.5981      1.00000
    320      -0.5785      1.00000
    321      -0.5656      1.00000
    322      -0.4946      1.00000
    323      -0.4724      1.00000
    324      -0.4137      1.00000
    325      -0.3890      1.00000
    326      -0.3318      1.00000
    327      -0.3226      1.00000
    328      -0.2911      1.00000
    329      -0.2638      1.00000
    330      -0.2253      1.00000
    331      -0.2006      1.00000
    332      -0.1843      1.00000
    333      -0.1697      1.00000
    334      -0.1505      1.00000
    335      -0.1306      1.00000
    336      -0.1157      1.00000
    337      -0.0875      1.00000
    338      -0.0524      1.00000
    339      -0.0247      1.00000
    340       0.0144      1.00000
    341       0.0321      1.00000
    342       0.0531      1.00000
    343       0.1017      1.00000
    344       0.1154      1.00000
    345       0.1609      1.00000
    346       0.1845      1.00000
    347       0.2068      1.00000
    348       0.2339      1.00000
    349       0.2554      1.00000
    350       0.2821      1.00000
    351       0.3196      1.00000
    352       0.3401      1.00000
    353       0.3968      1.00000
    354       0.4292      1.00000
    355       0.4599      1.00000
    356       0.4654      1.00000
    357       0.4880      1.00000
    358       0.5165      1.00000
    359       0.5557      1.00000
    360       0.6032      1.00000
    361       0.6189      1.00000
    362       0.6460      1.00000
    363       0.6863      1.00000
    364       0.7371      1.00000
    365       0.7528      1.00000
    366       0.7675      1.00000
    367       0.7942      1.00000
    368       0.8605      1.00000
    369       0.8941      1.00000
    370       0.8980      1.00000
    371       0.9128      1.00000
    372       0.9599      1.00000
    373       0.9776      1.00000
    374       0.9899      1.00000
    375       1.0037      1.00000
    376       1.0824      1.00000
    377       1.1091      1.00000
    378       1.1145      1.00000
    379       1.1476      1.00000
    380       1.1820      1.00000
    381       1.2170      1.00000
    382       1.2581      1.00000
    383       1.2906      1.00000
    384       1.3168      1.00000
    385       1.3183      1.00000
    386       1.3520      1.00000
    387       1.3585      1.00000
    388       1.3886      1.00000
    389       1.4220      1.00000
    390       1.4525      1.00000
    391       1.4715      1.00000
    392       1.5032      1.00000
    393       1.5204      1.00000
    394       1.5345      1.00000
    395       1.5488      1.00000
    396       1.5713      1.00000
    397       1.6256      1.00000
    398       1.6622      1.00000
    399       1.7146      1.00000
    400       1.7317      1.00000
    401       1.7908      1.00000
    402       1.8099      1.00000
    403       1.8361      1.00000
    404       1.8702      1.00000
    405       1.8975      1.00000
    406       1.9188      1.00000
    407       1.9501      1.00000
    408       1.9971      1.00000
    409       2.0178      1.00000
    410       2.1033      1.00000
    411       2.1138      1.00000
    412       2.1694      1.00000
    413       2.2053      1.00000
    414       2.2458      1.00000
    415       2.3351      1.00000
    416       2.3925      1.00000
    417       2.4508      1.00000
    418       2.4824      1.00000
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    421       2.8038      1.00000
    422       2.9237      1.00000
    423       3.3154      1.00000
    424       3.6121      1.00000
    425       4.0088      1.00000
    426       4.1692      1.00000
    427       5.5088      0.00000
    428       5.9335      0.00000
    429       6.0579      0.00000
    430       6.2093      0.00000
    431       6.2429      0.00000
    432       6.3308      0.00000
    433       6.4364      0.00000
    434       6.5262      0.00000
    435       6.5511      0.00000
    436       6.5611      0.00000
    437       6.6173      0.00000
    438       6.6316      0.00000
    439       6.6563      0.00000
    440       6.6604      0.00000
    441       6.6871      0.00000
    442       6.7169      0.00000
    443       6.7538      0.00000
    444       6.8098      0.00000
    445       6.8403      0.00000
    446       6.8608      0.00000
    447       6.8859      0.00000
    448       6.8983      0.00000
    449       6.9122      0.00000
    450       6.9402      0.00000
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    452       7.0281      0.00000
    453       7.0517      0.00000
    454       7.0735      0.00000
    455       7.0938      0.00000
    456       7.1304      0.00000
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    458       7.1530      0.00000
    459       7.1711      0.00000
    460       7.1963      0.00000
    461       7.2128      0.00000
    462       7.2417      0.00000
    463       7.2534      0.00000
    464       7.2618      0.00000
    465       7.2964      0.00000
    466       7.3414      0.00000
    467       7.3477      0.00000
    468       7.3532      0.00000
    469       7.3757      0.00000
    470       7.3970      0.00000
    471       7.4096      0.00000
    472       7.4351      0.00000
    473       7.4402      0.00000
    474       7.4884      0.00000
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    477       7.5211      0.00000
    478       7.5526      0.00000
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    481       7.6076      0.00000
    482       7.6148      0.00000
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    484       7.6730      0.00000
    485       7.6891      0.00000
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    487       7.7262      0.00000
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    491       7.8523      0.00000
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    494       7.9185      0.00000
    495       7.9278      0.00000
    496       7.9547      0.00000
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    500       8.0244      0.00000
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    522       8.5994      0.00000
    523       8.6219      0.00000
    524       8.6287      0.00000
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    526       8.6890      0.00000
    527       8.7180      0.00000
    528       8.7349      0.00000
    529       8.7547      0.00000
    530       8.8082      0.00000
    531       8.8370      0.00000
    532       8.8602      0.00000
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    560       9.8079      0.00000
    561       9.8541      0.00000
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    565      10.0361      0.00000
    566      10.0915      0.00000
    567      10.1114      0.00000
    568      10.2467      0.00000
 Fermi energy:         4.4049224236

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0619      1.00000
      2     -59.0490      1.00000
      3     -59.0235      1.00000
      4     -58.8672      1.00000
      5     -58.8160      1.00000
      6     -58.8019      1.00000
      7     -58.7162      1.00000
      8     -58.6816      1.00000
      9     -58.6590      1.00000
     10     -58.6438      1.00000
     11     -58.5527      1.00000
     12     -58.5331      1.00000
     13     -58.5179      1.00000
     14     -58.4968      1.00000
     15     -58.4623      1.00000
     16     -58.4231      1.00000
     17     -58.3936      1.00000
     18     -58.3854      1.00000
     19     -58.3798      1.00000
     20     -58.3717      1.00000
     21     -58.3247      1.00000
     22     -58.2662      1.00000
     23     -58.1897      1.00000
     24     -58.1634      1.00000
     25     -58.1518      1.00000
     26     -58.1474      1.00000
     27     -58.0759      1.00000
     28     -58.0440      1.00000
     29     -58.0284      1.00000
     30     -57.8736      1.00000
     31     -57.7492      1.00000
     32     -57.7390      1.00000
     33     -57.5616      1.00000
     34     -57.5515      1.00000
     35     -57.4731      1.00000
     36     -33.7984      1.00000
     37     -33.7633      1.00000
     38     -33.7192      1.00000
     39     -33.7085      1.00000
     40     -33.6896      1.00000
     41     -33.6554      1.00000
     42     -33.6294      1.00000
     43     -33.5677      1.00000
     44     -33.5281      1.00000
     45     -33.5082      1.00000
     46     -33.5055      1.00000
     47     -33.5007      1.00000
     48     -33.4917      1.00000
     49     -33.4883      1.00000
     50     -33.4714      1.00000
     51     -33.4584      1.00000
     52     -33.4425      1.00000
     53     -33.4337      1.00000
     54     -33.4064      1.00000
     55     -33.4049      1.00000
     56     -33.3794      1.00000
     57     -33.3769      1.00000
     58     -33.3666      1.00000
     59     -33.3416      1.00000
     60     -33.3383      1.00000
     61     -33.3221      1.00000
     62     -33.3100      1.00000
     63     -33.2919      1.00000
     64     -33.2892      1.00000
     65     -33.2861      1.00000
     66     -33.2679      1.00000
     67     -33.2549      1.00000
     68     -33.2264      1.00000
     69     -33.2202      1.00000
     70     -33.2028      1.00000
     71     -33.1902      1.00000
     72     -33.1757      1.00000
     73     -33.1602      1.00000
     74     -33.1557      1.00000
     75     -33.1417      1.00000
     76     -33.1314      1.00000
     77     -33.1245      1.00000
     78     -33.1187      1.00000
     79     -33.1165      1.00000
     80     -33.1122      1.00000
     81     -33.0985      1.00000
     82     -33.0794      1.00000
     83     -33.0644      1.00000
     84     -33.0572      1.00000
     85     -33.0553      1.00000
     86     -33.0295      1.00000
     87     -33.0229      1.00000
     88     -33.0131      1.00000
     89     -33.0116      1.00000
     90     -33.0031      1.00000
     91     -33.0007      1.00000
     92     -32.9763      1.00000
     93     -32.9715      1.00000
     94     -32.9642      1.00000
     95     -32.9533      1.00000
     96     -32.9484      1.00000
     97     -32.9443      1.00000
     98     -32.9363      1.00000
     99     -32.8972      1.00000
    100     -32.8948      1.00000
    101     -32.8883      1.00000
    102     -32.8801      1.00000
    103     -32.8639      1.00000
    104     -32.8484      1.00000
    105     -32.8410      1.00000
    106     -32.8383      1.00000
    107     -32.8357      1.00000
    108     -32.8174      1.00000
    109     -32.8131      1.00000
    110     -32.8069      1.00000
    111     -32.7815      1.00000
    112     -32.7492      1.00000
    113     -32.7227      1.00000
    114     -32.7191      1.00000
    115     -32.7152      1.00000
    116     -32.6999      1.00000
    117     -32.6886      1.00000
    118     -32.6735      1.00000
    119     -32.6464      1.00000
    120     -32.6437      1.00000
    121     -32.6375      1.00000
    122     -32.6250      1.00000
    123     -32.5934      1.00000
    124     -32.5485      1.00000
    125     -32.4966      1.00000
    126     -32.4684      1.00000
    127     -32.4414      1.00000
    128     -32.4280      1.00000
    129     -32.3753      1.00000
    130     -32.3740      1.00000
    131     -32.3523      1.00000
    132     -32.2836      1.00000
    133     -32.2599      1.00000
    134     -32.2575      1.00000
    135     -32.2465      1.00000
    136     -32.2235      1.00000
    137     -32.1792      1.00000
    138     -32.1642      1.00000
    139     -32.1448      1.00000
    140     -32.0266      1.00000
    141     -17.8379      1.00000
    142     -17.6164      1.00000
    143     -17.4110      1.00000
    144     -17.3258      1.00000
    145     -17.2164      1.00000
    146     -16.9643      1.00000
    147     -16.9018      1.00000
    148     -16.8542      1.00000
    149     -16.8261      1.00000
    150     -16.7373      1.00000
    151     -16.6695      1.00000
    152     -16.6278      1.00000
    153     -16.5899      1.00000
    154     -16.5430      1.00000
    155     -16.5082      1.00000
    156     -16.4431      1.00000
    157     -16.3832      1.00000
    158     -16.3495      1.00000
    159     -16.3240      1.00000
    160     -16.2732      1.00000
    161     -16.2555      1.00000
    162     -16.1747      1.00000
    163     -16.1128      1.00000
    164     -16.0667      1.00000
    165     -16.0470      1.00000
    166     -16.0090      1.00000
    167     -16.0024      1.00000
    168     -15.9863      1.00000
    169     -15.9724      1.00000
    170     -15.9459      1.00000
    171     -15.9242      1.00000
    172     -15.8917      1.00000
    173     -15.8792      1.00000
    174     -15.8662      1.00000
    175     -15.8259      1.00000
    176     -15.8020      1.00000
    177     -15.7758      1.00000
    178     -15.7591      1.00000
    179     -15.7310      1.00000
    180     -15.7175      1.00000
    181     -15.6496      1.00000
    182     -15.6202      1.00000
    183     -15.6033      1.00000
    184     -15.5946      1.00000
    185     -15.5355      1.00000
    186     -15.5053      1.00000
    187     -15.4839      1.00000
    188     -15.4779      1.00000
    189     -15.4479      1.00000
    190     -15.4053      1.00000
    191     -15.4013      1.00000
    192     -15.3864      1.00000
    193     -15.3232      1.00000
    194     -15.2831      1.00000
    195     -15.2466      1.00000
    196     -15.2112      1.00000
    197     -15.1964      1.00000
    198     -15.1670      1.00000
    199     -15.1052      1.00000
    200     -15.0593      1.00000
    201     -15.0030      1.00000
    202     -14.9877      1.00000
    203     -14.9661      1.00000
    204     -14.9033      1.00000
    205     -14.8916      1.00000
    206     -14.7983      1.00000
    207     -14.7587      1.00000
    208     -14.7246      1.00000
    209     -14.3698      1.00000
    210     -14.1747      1.00000
    211     -13.4166      1.00000
    212     -12.1263      1.00000
    213      -3.7172      1.00000
    214      -3.6018      1.00000
    215      -3.4980      1.00000
    216      -3.4400      1.00000
    217      -3.4147      1.00000
    218      -3.2727      1.00000
    219      -3.1910      1.00000
    220      -3.1698      1.00000
    221      -3.0973      1.00000
    222      -3.0021      1.00000
    223      -2.9850      1.00000
    224      -2.9525      1.00000
    225      -2.9141      1.00000
    226      -2.8523      1.00000
    227      -2.8497      1.00000
    228      -2.8232      1.00000
    229      -2.7979      1.00000
    230      -2.7379      1.00000
    231      -2.6918      1.00000
    232      -2.6792      1.00000
    233      -2.6461      1.00000
    234      -2.6057      1.00000
    235      -2.5673      1.00000
    236      -2.5561      1.00000
    237      -2.5206      1.00000
    238      -2.4734      1.00000
    239      -2.4656      1.00000
    240      -2.4047      1.00000
    241      -2.3970      1.00000
    242      -2.3676      1.00000
    243      -2.3367      1.00000
    244      -2.3243      1.00000
    245      -2.2788      1.00000
    246      -2.2674      1.00000
    247      -2.2414      1.00000
    248      -2.2263      1.00000
    249      -2.1863      1.00000
    250      -2.1389      1.00000
    251      -2.1091      1.00000
    252      -2.0641      1.00000
    253      -2.0415      1.00000
    254      -2.0367      1.00000
    255      -2.0187      1.00000
    256      -1.9850      1.00000
    257      -1.9707      1.00000
    258      -1.9675      1.00000
    259      -1.9274      1.00000
    260      -1.9117      1.00000
    261      -1.8851      1.00000
    262      -1.8589      1.00000
    263      -1.8412      1.00000
    264      -1.8329      1.00000
    265      -1.7932      1.00000
    266      -1.7768      1.00000
    267      -1.7374      1.00000
    268      -1.7280      1.00000
    269      -1.7220      1.00000
    270      -1.7089      1.00000
    271      -1.6861      1.00000
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    273      -1.6564      1.00000
    274      -1.6066      1.00000
    275      -1.5967      1.00000
    276      -1.5840      1.00000
    277      -1.5674      1.00000
    278      -1.5507      1.00000
    279      -1.5437      1.00000
    280      -1.5181      1.00000
    281      -1.4999      1.00000
    282      -1.4857      1.00000
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    284      -1.4383      1.00000
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    286      -1.4095      1.00000
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    288      -1.3406      1.00000
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    291      -1.2680      1.00000
    292      -1.2450      1.00000
    293      -1.2362      1.00000
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    295      -1.1749      1.00000
    296      -1.1569      1.00000
    297      -1.1478      1.00000
    298      -1.1011      1.00000
    299      -1.0805      1.00000
    300      -1.0595      1.00000
    301      -1.0426      1.00000
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    556       9.6700      0.00000
    557       9.7162      0.00000
    558       9.7556      0.00000
    559       9.8090      0.00000
    560       9.8184      0.00000
    561       9.8639      0.00000
    562       9.9241      0.00000
    563       9.9778      0.00000
    564       9.9920      0.00000
    565      10.0383      0.00000
    566      10.0914      0.00000
    567      10.1278      0.00000
    568      10.2435      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.672 -19.541   0.003   0.000  -0.009   0.010  -0.002   0.014
-19.541   7.448  -0.015   0.005  -0.009   0.002   0.000  -0.001
  0.003  -0.015 -23.551  -0.006  -0.011   7.824   0.005   0.008
  0.000   0.005  -0.006 -23.434  -0.006   0.005   7.747   0.004
 -0.009  -0.009  -0.011  -0.006 -23.494   0.008   0.004   7.788
  0.010   0.002   7.824   0.005   0.008   6.269  -0.003  -0.002
 -0.002   0.000   0.005   7.747   0.004  -0.003   6.290  -0.000
  0.014  -0.001   0.008   0.004   7.788  -0.002  -0.000   6.277
 -0.005  -0.006  -0.006   0.000   0.001   0.005  -0.000   0.003
 -0.001  -0.004   0.012  -0.004   0.000  -0.005   0.006  -0.000
  0.033   0.016   0.011   0.001   0.009  -0.005  -0.001  -0.006
 -0.004  -0.002   0.000  -0.008  -0.011  -0.000   0.006   0.003
  0.015   0.010   0.024  -0.011  -0.018  -0.012   0.004   0.011
 -0.006  -0.007  -0.007   0.000   0.000   0.007  -0.000   0.004
 -0.001  -0.005   0.014  -0.006   0.000  -0.005   0.008  -0.000
  0.041   0.018   0.014   0.001   0.011  -0.007  -0.001  -0.008
 -0.005  -0.003   0.000  -0.010  -0.013  -0.000   0.007   0.004
  0.018   0.012   0.030  -0.013  -0.023  -0.016   0.005   0.014
 pseudopotential strength for first ion, spin component:           2
 -4.672 -19.540   0.003   0.000  -0.008   0.010  -0.002   0.013
-19.540   7.447  -0.015   0.005  -0.009   0.002   0.000  -0.001
  0.003  -0.015 -23.549  -0.006  -0.010   7.823   0.005   0.007
  0.000   0.005  -0.006 -23.433  -0.006   0.005   7.747   0.004
 -0.008  -0.009  -0.010  -0.006 -23.493   0.007   0.004   7.788
  0.010   0.002   7.823   0.005   0.007   6.270  -0.003  -0.002
 -0.002   0.000   0.005   7.747   0.004  -0.003   6.291  -0.000
  0.013  -0.001   0.007   0.004   7.788  -0.002  -0.000   6.277
 -0.003  -0.006  -0.004   0.000   0.001   0.004  -0.000   0.003
 -0.001  -0.004   0.012  -0.004   0.000  -0.005   0.007  -0.000
  0.032   0.016   0.011   0.001   0.009  -0.005  -0.001  -0.006
 -0.004  -0.002   0.000  -0.008  -0.011  -0.000   0.006   0.003
  0.014   0.010   0.024  -0.011  -0.019  -0.012   0.004   0.012
 -0.004  -0.007  -0.005   0.000   0.000   0.005  -0.000   0.004
 -0.002  -0.005   0.014  -0.006   0.000  -0.005   0.009  -0.000
  0.040   0.018   0.013   0.001   0.010  -0.006  -0.000  -0.007
 -0.005  -0.003   0.000  -0.010  -0.013  -0.000   0.007   0.004
  0.018   0.012   0.029  -0.013  -0.023  -0.015   0.005   0.014
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.137  -0.001  -0.001   0.000   0.000  -0.002   0.001  -0.008  -0.018   0.006   0.002   0.017   0.008   0.016  -0.007
 -0.137   1.501   0.001  -0.005   0.003   0.138   0.013   0.035  -0.222  -0.385  -0.095   0.023   0.450   0.155   0.282   0.111
 -0.001   0.001   1.963  -0.000   0.000  -0.082  -0.002  -0.000  -0.011  -0.057  -0.046   0.002  -0.096   0.010   0.048   0.042
 -0.001  -0.005  -0.000   1.961   0.000  -0.002  -0.084   0.001   0.001   0.006  -0.010  -0.000   0.051  -0.001  -0.003   0.007
  0.000   0.003   0.000   0.000   1.962  -0.000   0.001  -0.080  -0.010   0.001  -0.015   0.048   0.039   0.009  -0.002   0.013
  0.000   0.138  -0.082  -0.002  -0.000   0.160  -0.013  -0.010  -0.052  -0.248  -0.293   0.017  -0.575   0.036   0.172   0.198
 -0.002   0.013  -0.002  -0.084   0.001  -0.013   0.203   0.001   0.013   0.030  -0.003   0.009   0.265  -0.010  -0.034   0.014
  0.001   0.035  -0.000   0.001  -0.080  -0.010   0.001   0.231  -0.039   0.014  -0.081   0.392   0.207   0.024  -0.010   0.062
 -0.008  -0.222  -0.011   0.001  -0.010  -0.052   0.013  -0.039   2.770   0.217   0.437  -0.464   0.246  -1.659  -0.153  -0.305
 -0.018  -0.385  -0.057   0.006   0.001  -0.248   0.030   0.014   0.217   3.158   0.931  -0.153   1.320  -0.152  -1.928  -0.628
  0.006  -0.095  -0.046  -0.010  -0.015  -0.293  -0.003  -0.081   0.437   0.931   8.007  -0.115  -1.027  -0.306  -0.627  -5.098
  0.002   0.023   0.002  -0.000   0.048   0.017   0.009   0.392  -0.464  -0.153  -0.115   3.644  -0.056   0.316   0.108   0.096
  0.017   0.450  -0.096   0.051   0.039  -0.575   0.265   0.207   0.246   1.320  -1.027  -0.056   9.210  -0.167  -0.924   0.709
  0.008   0.155   0.010  -0.001   0.009   0.036  -0.010   0.024  -1.659  -0.152  -0.306   0.316  -0.167   0.999   0.109   0.212
  0.016   0.282   0.048  -0.003  -0.002   0.172  -0.034  -0.010  -0.153  -1.928  -0.627   0.108  -0.924   0.109   1.203   0.423
 -0.007   0.111   0.042   0.007   0.013   0.198   0.014   0.062  -0.305  -0.628  -5.098   0.096   0.709   0.212   0.423   3.310
 -0.001  -0.020  -0.002   0.001  -0.046  -0.012  -0.004  -0.260   0.317   0.108   0.096  -2.299   0.028  -0.215  -0.075  -0.074
 -0.017  -0.328   0.085  -0.045  -0.032   0.394  -0.190  -0.148  -0.168  -0.922   0.708   0.025  -6.084   0.114   0.644  -0.486
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.001   0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.006   0.001  -0.003   0.001  -0.004  -0.003  -0.001   0.002
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.000  -0.000   0.001   0.002   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000   0.000  -0.001
 -0.000  -0.001  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.004  -0.001   0.003  -0.001   0.003   0.001   0.001  -0.001
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000   0.000  -0.000
  0.000   0.006  -0.002  -0.000  -0.000  -0.004   0.000  -0.000   0.003   0.005  -0.007   0.001  -0.010  -0.001  -0.002   0.002
 -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.005  -0.000  -0.004   0.001  -0.006  -0.002  -0.001   0.003
 -0.000  -0.003   0.000   0.000   0.001   0.003   0.000   0.001  -0.007  -0.004   0.004  -0.001   0.007   0.002   0.003  -0.002
  0.000   0.001  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002  -0.000  -0.001   0.000
  0.000  -0.004   0.001   0.000   0.001   0.003   0.000   0.001  -0.010  -0.006   0.007  -0.002   0.010   0.002   0.004  -0.003
 -0.000  -0.003   0.002   0.000   0.000   0.001   0.000   0.000  -0.001  -0.002   0.002  -0.000   0.002   0.001   0.001  -0.001
  0.000  -0.001   0.000  -0.000   0.000   0.001  -0.000   0.000  -0.002  -0.001   0.003  -0.001   0.004   0.001   0.001  -0.002
 -0.000   0.002  -0.000  -0.000  -0.001  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.000  -0.003  -0.001  -0.002   0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.001   0.000   0.001   0.000
 -0.000   0.003  -0.001  -0.000  -0.001  -0.002  -0.000  -0.000   0.003   0.004  -0.003   0.001  -0.006  -0.001  -0.003   0.002


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.222   6.291   1.642  10.155
    2        2.206   6.248   1.583  10.036
    3        2.215   6.278   1.636  10.129
    4        2.246   6.357   1.694  10.297
    5        2.255   6.348   1.786  10.389
    6        2.238   6.329   1.720  10.286
    7        2.241   6.321   1.711  10.273
    8        2.212   6.277   1.568  10.056
    9        2.241   6.318   1.707  10.266
   10        2.206   6.256   1.631  10.094
   11        2.240   6.332   1.713  10.285
   12        2.235   6.329   1.681  10.244
   13        2.237   6.333   1.745  10.315
   14        2.235   6.330   1.720  10.284
   15        2.243   6.353   1.708  10.303
   16        2.236   6.317   1.674  10.227
   17        2.212   6.277   1.580  10.069
   18        2.202   6.258   1.575  10.035
   19        2.245   6.348   1.696  10.290
   20        2.232   6.320   1.665  10.218
   21        2.269   6.401   1.817  10.487
   22        2.254   6.359   1.743  10.356
   23        2.219   6.298   1.611  10.127
   24        2.225   6.309   1.645  10.179
   25        2.217   6.294   1.585  10.096
   26        2.254   6.357   1.842  10.452
   27        2.211   6.266   1.605  10.082
   28        2.234   6.319   1.709  10.263
   29        2.248   6.354   1.773  10.376
   30        2.220   6.285   1.633  10.137
   31        2.239   6.339   1.714  10.292
   32        2.236   6.314   1.680  10.229
   33        2.227   6.316   1.706  10.248
   34        2.237   6.319   1.690  10.245
   35        2.216   6.290   1.589  10.094
   36        1.602   3.527   0.000   5.129
   37        1.570   3.492   0.000   5.062
   38        1.574   3.506   0.000   5.080
   39        1.585   3.595   0.000   5.180
   40        1.574   3.555   0.000   5.130
   41        1.580   3.541   0.000   5.121
   42        1.579   3.532   0.000   5.111
   43        1.576   3.538   0.000   5.115
   44        1.579   3.546   0.000   5.125
   45        1.617   3.154   0.000   4.771
   46        1.618   3.194   0.000   4.812
   47        1.581   3.575   0.000   5.155
   48        1.582   3.514   0.000   5.096
   49        1.583   3.546   0.000   5.128
   50        1.577   3.498   0.000   5.075
   51        1.593   3.632   0.000   5.225
   52        1.575   3.463   0.000   5.038
   53        1.582   3.538   0.000   5.120
   54        1.603   3.354   0.000   4.957
   55        1.575   3.482   0.000   5.057
   56        1.580   3.529   0.000   5.109
   57        1.576   3.494   0.000   5.069
   58        1.589   3.614   0.000   5.203
   59        1.584   3.530   0.000   5.114
   60        1.581   3.575   0.000   5.157
   61        1.581   3.570   0.000   5.151
   62        1.575   3.526   0.000   5.100
   63        1.601   3.198   0.000   4.800
   64        1.583   3.589   0.000   5.172
   65        1.581   3.550   0.000   5.132
   66        1.574   3.523   0.000   5.097
   67        1.581   3.534   0.000   5.115
   68        1.577   3.506   0.000   5.083
   69        1.599   3.348   0.000   4.947
   70        1.582   3.557   0.000   5.140
   71        1.573   3.507   0.000   5.080
   72        1.580   3.519   0.000   5.099
   73        1.579   3.535   0.000   5.114
   74        1.578   3.508   0.000   5.086
   75        1.580   3.554   0.000   5.134
   76        1.586   3.589   0.000   5.174
   77        1.582   3.555   0.000   5.137
   78        1.580   3.552   0.000   5.132
   79        1.580   3.549   0.000   5.129
   80        1.578   3.545   0.000   5.123
   81        1.574   3.496   0.000   5.069
   82        1.583   3.590   0.000   5.173
   83        1.574   3.518   0.000   5.091
   84        1.580   3.515   0.000   5.095
   85        1.592   3.639   0.000   5.231
   86        1.583   3.562   0.000   5.146
   87        1.578   3.542   0.000   5.121
   88        1.587   3.539   0.000   5.127
   89        1.577   3.513   0.000   5.090
   90        1.578   3.511   0.000   5.089
   91        1.583   3.545   0.000   5.128
   92        1.587   3.554   0.000   5.141
   93        1.578   3.562   0.000   5.140
   94        1.576   3.549   0.000   5.124
   95        1.579   3.547   0.000   5.126
   96        1.579   3.564   0.000   5.143
   97        1.578   3.539   0.000   5.117
   98        1.581   3.543   0.000   5.124
   99        1.577   3.529   0.000   5.106
  100        1.575   3.527   0.000   5.102
  101        1.587   3.618   0.000   5.205
  102        1.579   3.551   0.000   5.130
  103        1.578   3.524   0.000   5.102
  104        1.581   3.569   0.000   5.151
  105        1.587   3.602   0.000   5.190
  106        1.575   3.503   0.000   5.079
  107        1.578   3.446   0.000   5.024
--------------------------------------------------
tot        192.012 474.573  58.776 725.361



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.001   0.001   0.002
    2        0.001   0.001   0.018   0.020
    3        0.002   0.003   0.061   0.066
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000  -0.000   0.000   0.000
    6       -0.003  -0.009  -0.017  -0.029
    7        0.000  -0.000   0.000   0.000
    8        0.000   0.000   0.001   0.001
    9        0.000   0.001   0.002   0.003
   10       -0.001   0.000  -0.004  -0.004
   11        0.000   0.000   0.000   0.001
   12        0.000  -0.000   0.001   0.001
   13       -0.000   0.000   0.000   0.000
   14        0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.001   0.001
   16        0.000   0.000   0.000   0.001
   17        0.000   0.000   0.000   0.000
   18        0.000   0.000   0.002   0.002
   19       -0.000   0.000   0.001   0.001
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000   0.000   0.000
   22        0.000  -0.000   0.000   0.000
   23       -0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.002   0.002
   25        0.000   0.000   0.000   0.001
   26        0.000   0.000   0.000   0.000
   27        0.003   0.003   0.076   0.082
   28       -0.000  -0.000   0.000  -0.000
   29        0.000  -0.000   0.001   0.001
   30        0.001  -0.000   0.011   0.011
   31        0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.001   0.003   0.075   0.079
   34        0.000   0.000   0.001   0.001
   35        0.000   0.000   0.001   0.001
   36        0.000   0.003   0.000   0.003
   37        0.000   0.004   0.000   0.004
   38        0.000  -0.000   0.000  -0.000
   39       -0.000  -0.002   0.000  -0.002
   40       -0.000  -0.000   0.000  -0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45        0.003  -0.083   0.000  -0.080
   46        0.018   0.540   0.000   0.558
   47        0.000   0.002   0.000   0.003
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.002   0.000  -0.002
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.001   0.000  -0.001
   52        0.000  -0.001   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.018  -0.501   0.000  -0.520
   55       -0.000  -0.000   0.000  -0.000
   56       -0.000  -0.001   0.000  -0.001
   57        0.000  -0.002   0.000  -0.001
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.001   0.001   0.000   0.002
   61        0.000  -0.000   0.000  -0.000
   62       -0.000   0.000   0.000   0.000
   63        0.025   0.016   0.000   0.041
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.001   0.000  -0.001
   66       -0.001  -0.009   0.000  -0.009
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.016  -0.291   0.000  -0.307
   70        0.000   0.003   0.000   0.003
   71       -0.000  -0.001   0.000  -0.001
   72        0.000  -0.001   0.000  -0.001
   73       -0.000  -0.006   0.000  -0.006
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76       -0.000  -0.000   0.000  -0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.001   0.000  -0.001
   79       -0.000  -0.002   0.000  -0.002
   80       -0.000   0.000   0.000   0.000
   81        0.000   0.002   0.000   0.003
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87       -0.000  -0.004   0.000  -0.004
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000   0.000   0.000   0.000
   91        0.000   0.001   0.000   0.001
   92       -0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96       -0.000  -0.000   0.000  -0.000
   97        0.000   0.002   0.000   0.002
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.001   0.000  -0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.001
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.017  -0.333   0.234  -0.082
 
    CHARGE:  cpu time    0.1196: real time    0.1197
    FORLOC:  cpu time    0.0351: real time    0.0352
    FORHF :  cpu time  117.7648: real time  119.5355
    FORNL :  cpu time    0.8098: real time    0.8195
    STRESS:  cpu time    2.6076: real time    2.6561
    FORCOR:  cpu time    0.3493: real time    0.3506
    FORHAR:  cpu time    0.0479: real time    0.0483
    MIXING:  cpu time    0.0021: real time    0.0021
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21377.13888-21341.31752-15491.90167  -108.33301   278.14078   273.06822
  Hartree  7294.33584  7302.63379 11233.19618   -77.07780   156.27814   190.24022
  E(xc)   -3308.62175 -3308.72420 -3308.53860    -0.10913     0.30361     0.23689
  Local    -198.86597  -238.46517 -9963.28161   193.83978  -428.79162  -453.04492
  n-local -1029.53719 -1030.83318 -1022.10834     2.63827    -2.25938     2.32882
  augment  2312.24719  2311.38691  2300.92990    -1.85815     0.92822    -1.28978
  Kinetic 15824.98397 15832.36756 15758.34107   -15.71485    -3.13614   -20.83595
  Fock    -2682.62566 -2682.53355 -2675.30686     1.07592    -1.40005    -0.02526
  -------------------------------------------------------------------------------------
  Total       4.02077    13.75787     0.57329    -5.53897     0.06357    -9.32176
  in kB       5.24665    17.95249     0.74808    -7.22774     0.08295   -12.16385
  external pressure =        7.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.286E+02 0.237E+03 0.868E+02   -.296E+02 -.236E+03 -.849E+02   0.520E+00 0.175E+01 0.227E+00   -.129E-01 0.943E-02 -.646E-02
   -.645E+02 -.233E+03 0.113E+03   0.638E+02 0.230E+03 -.109E+03   -.116E+01 -.936E+00 0.142E+01   -.169E-01 -.221E-02 -.769E-02
   0.186E+03 0.601E+02 -.104E+03   -.179E+03 -.613E+02 0.104E+03   0.205E+00 0.745E+00 -.779E+00   0.245E-01 0.381E-02 -.113E-03
   0.148E+02 0.188E+02 0.120E+03   -.123E+02 -.158E+02 -.122E+03   -.112E+01 -.853E+00 0.957E+00   0.122E-01 -.310E-03 -.938E-03
   0.622E+02 -.166E+03 -.902E+02   -.589E+02 0.162E+03 0.871E+02   -.113E+01 -.108E+01 -.175E+01   0.119E-01 -.287E-02 -.405E-02
   -.420E+02 -.115E+03 0.185E+02   0.450E+02 0.121E+03 -.166E+02   -.531E+00 -.199E+01 0.742E+00   0.243E-01 -.354E-03 0.520E-02
   -.778E+02 0.154E+03 0.508E+02   0.762E+02 -.155E+03 -.532E+02   -.142E+01 0.300E+01 -.213E+00   0.104E-02 -.240E-02 -.448E-02
   -.322E+02 0.427E+01 -.326E+02   0.292E+02 -.762E+01 0.353E+02   -.437E+00 0.853E+00 -.529E+00   0.675E-02 0.456E-02 -.392E-02
   -.581E+02 0.248E+02 -.238E+03   0.589E+02 -.233E+02 0.236E+03   -.767E+00 0.123E+01 -.213E+01   -.163E-01 -.846E-02 0.122E-01
   -.346E+01 -.131E+03 -.153E+03   0.278E+01 0.128E+03 0.155E+03   -.265E+00 -.413E+01 0.204E+00   -.160E-01 0.645E-02 0.414E-02
   -.121E+03 0.582E+02 -.406E+02   0.119E+03 -.577E+02 0.405E+02   -.270E+01 0.634E+00 -.156E+00   -.128E-01 0.122E-02 0.397E-02
   0.748E+02 0.449E+02 -.440E+02   -.740E+02 -.464E+02 0.446E+02   -.112E+01 0.118E+01 -.835E-02   0.135E-01 -.200E-02 0.655E-02
   -.157E+02 -.694E+02 -.598E+02   0.161E+02 0.696E+02 0.577E+02   -.289E+01 -.140E+01 -.233E+00   0.133E-01 0.405E-02 0.608E-02
   -.476E+02 -.209E+02 -.835E+02   0.470E+02 0.218E+02 0.865E+02   -.252E+01 0.158E+00 -.159E+01   0.914E-02 -.196E-02 0.115E-02
   -.403E+02 0.293E+01 -.365E+02   0.391E+02 -.403E+00 0.327E+02   0.523E+00 -.366E-01 0.114E+01   0.321E-02 0.151E-02 0.155E-01
   0.195E+02 -.843E+02 -.517E+02   -.168E+02 0.825E+02 0.542E+02   0.898E+00 -.838E+00 0.513E+00   0.218E-02 -.110E-03 0.127E-01
   -.562E+02 0.435E+01 -.682E+01   0.559E+02 -.699E+01 0.537E+01   -.206E+00 0.637E-01 0.817E-01   0.325E-02 -.896E-03 0.603E-02
   0.357E+02 -.460E+01 0.502E+02   -.354E+02 0.636E+01 -.488E+02   0.331E+00 -.260E+00 -.742E-01   0.314E-02 -.106E-01 0.108E-01
   0.866E+02 0.604E+02 -.552E+02   -.870E+02 -.631E+02 0.542E+02   0.566E+00 0.141E+01 -.609E+00   0.689E-02 0.126E-01 0.978E-02
   0.124E+03 -.272E+02 0.102E+02   -.122E+03 0.287E+02 -.132E+02   0.151E+01 -.994E+00 0.634E+00   -.888E-03 -.698E-03 0.485E-02
   0.868E+02 0.326E+02 0.603E+02   -.887E+02 -.291E+02 -.579E+02   0.148E+01 0.899E+00 0.738E+00   0.128E-01 -.121E-02 0.198E-02
   -.356E+01 0.685E+02 -.113E+03   0.469E+01 -.739E+02 0.114E+03   0.361E+00 0.275E+01 -.145E+01   0.125E-01 0.476E-02 -.624E-03
   0.483E+02 -.654E+02 -.678E+02   -.442E+02 0.661E+02 0.682E+02   0.402E+00 -.846E+00 -.319E+00   0.107E-01 -.220E-02 0.153E-02
   -.143E+03 0.134E+01 0.174E+02   0.142E+03 -.834E+00 -.172E+02   -.969E+00 0.106E+01 -.414E+00   -.164E-01 -.949E-02 0.942E-02
   -.111E+03 -.434E+02 -.513E+02   0.109E+03 0.415E+02 0.527E+02   -.137E+00 -.269E-01 -.133E+01   -.198E-01 0.117E-01 0.112E-01
   -.338E+02 -.143E+03 -.277E+02   0.299E+02 0.143E+03 0.258E+02   0.207E+01 -.362E+01 -.831E-01   -.941E-02 -.197E-02 0.467E-02
   0.569E+02 0.173E+02 0.118E+03   -.597E+02 -.187E+02 -.114E+03   0.145E+01 -.717E+00 -.366E+00   0.396E-01 0.202E-04 -.104E-01
   0.359E+02 0.738E+02 0.297E+02   -.411E+02 -.715E+02 -.278E+02   0.125E+01 0.107E+01 0.137E-01   0.592E-02 0.972E-02 -.453E-02
   0.871E+02 -.131E+02 -.510E+01   -.874E+02 0.130E+02 0.622E+01   0.316E+01 0.126E+01 -.374E+00   -.131E-02 -.121E-01 -.505E-02
   0.193E+02 0.587E+02 0.117E+03   -.199E+02 -.599E+02 -.116E+03   0.457E+00 0.210E+01 0.118E+01   0.183E-01 0.408E-02 -.138E-01
   0.111E+02 0.860E+02 0.587E+02   -.955E+01 -.839E+02 -.623E+02   0.662E+00 0.109E+01 0.196E+00   0.109E-01 -.991E-03 -.416E-02
   0.977E+02 -.278E+02 0.159E+03   -.973E+02 0.284E+02 -.161E+03   0.130E+01 0.106E+01 0.258E+01   0.140E-01 -.348E-02 -.438E-02
   -.114E+03 -.698E+02 0.488E+02   0.116E+03 0.685E+02 -.536E+02   0.111E+01 -.439E+00 -.986E+00   -.761E-01 -.680E-02 -.331E-01
   -.498E+02 0.444E+02 -.461E+02   0.528E+02 -.455E+02 0.438E+02   0.493E-01 0.738E-02 -.230E+01   -.144E-01 0.842E-02 -.589E-02
   -.910E+02 -.290E+02 0.354E+02   0.898E+02 0.288E+02 -.374E+02   -.954E-01 0.727E+00 0.426E+00   -.139E-01 -.690E-02 -.101E-01
   0.120E+02 0.236E+02 -.610E+02   -.131E+02 -.270E+02 0.685E+02   0.813E+00 0.280E+01 -.862E+01   -.109E-01 -.183E-02 0.472E-02
   -.171E+02 0.101E+03 0.733E+02   0.183E+02 -.105E+03 -.816E+02   -.101E+01 0.434E+01 0.831E+01   -.672E-02 0.382E-02 0.658E-03
   -.391E+02 -.844E+02 0.280E+02   0.410E+02 0.872E+02 -.358E+02   -.149E+01 -.161E+01 0.889E+01   -.735E-02 -.192E-02 0.280E-02
   0.226E+02 0.127E+02 0.420E+02   -.223E+02 -.140E+02 -.483E+02   0.361E-01 0.423E+00 0.640E+01   0.870E-02 0.946E-03 0.342E-02
   0.337E+02 0.106E+02 0.847E+02   -.348E+02 -.947E+01 -.916E+02   0.101E+01 -.126E+01 0.603E+01   0.521E-02 0.137E-02 0.192E-02
   0.459E+02 -.658E+02 0.144E+03   -.483E+02 0.709E+02 -.156E+03   0.235E+01 -.445E+01 0.880E+01   0.463E-02 -.206E-02 0.203E-02
   -.149E+02 -.256E+02 0.580E+02   0.156E+02 0.257E+02 -.672E+02   -.114E+01 -.120E+01 0.924E+01   0.192E-02 -.208E-03 0.890E-02
   -.258E+02 0.445E+02 0.843E+02   0.266E+02 -.482E+02 -.901E+02   -.886E+00 0.426E+01 0.449E+01   0.161E-02 -.498E-03 0.238E-02
   0.934E+01 0.359E+02 0.799E+02   -.123E+02 -.359E+02 -.888E+02   0.272E+01 -.589E+00 0.888E+01   0.306E-02 -.141E-03 0.374E-02
   0.846E+01 0.977E+02 -.175E+02   -.311E+02 -.981E+02 0.205E+02   0.224E+02 -.750E+00 -.181E+01   -.232E-01 0.375E-03 -.681E-02
   0.256E+02 -.789E+02 -.609E+02   -.369E+02 0.746E+02 0.723E+02   0.963E+01 0.803E+01 -.119E+02   -.150E-01 -.234E-02 -.113E-01
   0.231E+02 -.249E+02 -.832E+02   -.270E+02 0.270E+02 0.893E+02   0.377E+01 -.126E+01 -.502E+01   -.786E-02 0.107E-02 -.157E-02
   -.171E+02 0.428E+02 -.153E+03   0.279E+02 -.486E+02 0.161E+03   -.111E+02 0.557E+01 -.652E+01   0.103E-01 0.603E-03 -.152E-03
   0.377E+02 0.335E+02 -.609E+02   -.387E+02 -.327E+02 0.673E+02   0.899E+00 -.108E+01 -.676E+01   0.942E-02 0.135E-02 0.387E-04
   -.473E+02 0.872E+01 -.581E+02   0.562E+02 -.106E+02 0.645E+02   -.892E+01 0.812E+00 -.669E+01   0.610E-02 -.112E-02 -.175E-02
   -.543E+02 0.255E+02 -.134E+03   0.588E+02 -.278E+02 0.143E+03   -.411E+01 -.381E+00 -.736E+01   0.461E-02 0.525E-02 0.323E-02
   -.103E+03 -.229E+02 -.130E+03   0.114E+03 0.253E+02 0.140E+03   -.111E+02 -.247E+01 -.880E+01   -.122E-02 -.612E-02 0.219E-02
   -.272E+02 -.752E+02 -.393E+02   0.258E+02 0.820E+02 0.444E+02   0.182E+01 -.375E+01 -.556E+01   0.242E-02 -.107E-03 -.815E-03
   -.648E+02 -.311E+02 0.222E+02   0.711E+02 0.357E+02 -.255E+02   -.571E+01 -.395E+01 0.632E+01   -.127E-01 -.318E-02 -.931E-02
   -.256E+02 0.320E+02 -.893E+02   0.297E+02 -.305E+02 0.996E+02   -.383E+01 -.189E+01 -.980E+01   -.536E-02 0.757E-02 -.248E-02
   0.297E+02 -.453E+02 -.969E+02   -.306E+02 0.475E+02 0.106E+03   -.142E+01 -.249E+01 -.829E+01   -.685E-02 -.662E-02 -.519E-02
   -.114E+02 0.250E+02 -.517E+02   0.167E+02 -.244E+02 0.610E+02   -.536E+01 -.625E+00 -.987E+01   0.124E-01 0.279E-02 -.626E-02
   -.452E+00 0.111E+02 -.934E+02   0.512E+01 -.953E+01 0.984E+02   -.590E+01 -.179E+01 -.195E+01   0.726E-02 0.287E-03 -.212E-02
   -.114E+03 -.566E+01 -.426E+02   0.124E+03 0.164E+01 0.460E+02   -.658E+01 0.391E+01 -.324E+01   0.650E-02 -.338E-02 -.217E-02
   0.771E+01 -.145E+02 -.771E+02   -.661E+01 0.144E+02 0.824E+02   -.334E+01 0.264E+00 -.282E+01   -.211E-03 -.321E-03 -.170E-01
   -.533E+02 0.540E+02 -.675E+02   0.569E+02 -.572E+02 0.746E+02   -.312E+01 0.299E+01 -.612E+01   -.139E-02 0.108E-03 -.341E-02
   -.451E+02 0.282E+02 -.297E+02   0.477E+02 -.355E+02 0.324E+02   -.139E+01 0.734E+01 -.260E+01   0.804E-03 -.930E-03 -.426E-02
   -.884E+02 0.904E+01 0.827E+02   0.937E+02 0.431E+01 -.888E+02   -.297E+01 -.146E+02 0.398E+01   0.521E-02 -.741E-02 -.163E-01
   0.658E+02 0.382E+02 0.127E+03   -.681E+02 -.390E+02 -.134E+03   0.277E+01 0.810E+00 0.600E+01   0.112E-02 0.316E-02 -.258E-02
   0.105E+03 0.251E+02 0.916E+02   -.112E+03 -.346E+02 -.962E+02   0.291E+01 0.921E+01 0.419E+01   -.132E-02 -.226E-02 -.288E-02
   0.509E+02 -.299E+02 0.479E+02   -.526E+02 0.296E+02 -.510E+02   -.141E+00 0.705E+00 0.309E+01   0.121E-01 0.128E-02 -.393E-02
   0.246E+02 0.392E+02 0.139E+03   -.313E+02 -.359E+02 -.146E+03   0.710E+01 -.393E+01 0.584E+01   0.683E-02 -.178E-02 -.146E-02
   -.198E+02 -.358E+02 0.128E+02   0.206E+02 0.354E+02 -.137E+02   0.259E+01 0.795E+00 0.147E+01   0.776E-02 0.239E-03 -.196E-02
   -.153E+03 0.781E+01 0.151E+03   0.164E+03 -.874E+01 -.165E+03   -.122E+02 0.685E+00 0.129E+02   0.114E-02 -.755E-02 -.206E-01
   -.910E+01 0.735E+02 0.185E+03   0.636E+01 -.770E+02 -.198E+03   0.195E+01 0.322E+01 0.971E+01   -.797E-02 0.242E-02 -.432E-02
   0.459E+01 -.483E+02 0.111E+03   -.877E+01 0.502E+02 -.117E+03   0.353E+01 -.169E+01 0.483E+01   -.668E-02 0.121E-02 -.532E-02
   0.531E+02 -.405E+02 0.744E+02   -.600E+02 0.414E+02 -.791E+02   0.695E+01 -.457E+00 0.510E+01   0.663E-02 -.855E-02 -.319E-02
   0.102E+03 0.585E+02 0.140E+03   -.112E+03 -.597E+02 -.148E+03   0.102E+02 0.511E+00 0.579E+01   0.988E-02 0.111E-01 -.149E-03
   0.472E+02 -.122E+03 0.929E+02   -.503E+02 0.130E+03 -.997E+02   0.301E+01 -.668E+01 0.608E+01   -.828E-03 -.639E-03 -.591E-03
   0.659E+02 -.548E+02 0.173E+03   -.704E+02 0.598E+02 -.182E+03   0.428E+01 -.440E+01 0.690E+01   0.899E-02 0.662E-03 -.321E-02
   0.208E+02 -.340E+02 0.163E+03   -.240E+02 0.396E+02 -.171E+03   0.303E+01 -.304E+01 0.540E+01   0.744E-02 0.107E-02 -.423E-02
   -.279E+01 -.497E+02 0.125E+03   0.704E+01 0.536E+02 -.135E+03   -.470E+01 -.395E+01 0.913E+01   0.602E-02 -.122E-02 -.705E-03
   -.491E+02 -.280E+02 0.117E+03   0.490E+02 0.317E+02 -.126E+03   0.257E+00 -.423E+01 0.797E+01   -.164E-01 -.622E-02 -.811E-02
   -.243E+00 0.482E+02 0.153E+03   -.486E+01 -.516E+02 -.164E+03   0.517E+01 0.270E+01 0.938E+01   -.173E-01 0.677E-02 -.330E-02
   -.700E+02 -.158E+02 0.106E+03   0.750E+02 0.159E+02 -.116E+03   -.474E+01 0.120E+00 0.893E+01   -.570E-02 -.320E-03 -.246E-02
   0.264E+02 0.117E+02 -.406E+02   -.272E+02 -.902E+01 0.462E+02   0.881E+00 -.319E+01 -.588E+01   0.867E-02 0.596E-03 0.697E-02
   0.357E+02 -.996E+01 -.103E+03   -.366E+02 0.113E+02 0.107E+03   0.942E+00 -.251E+00 -.180E+01   0.114E-02 0.463E-02 0.166E-02
   0.234E+02 0.176E+02 -.881E+02   -.213E+02 -.228E+02 0.956E+02   -.239E+01 0.497E+01 -.698E+01   -.230E-03 -.494E-02 0.227E-02
   0.577E+02 -.830E+02 -.867E+02   -.623E+02 0.906E+02 0.964E+02   0.447E+01 -.534E+01 -.973E+01   0.779E-02 0.817E-03 -.113E-02
   0.391E+02 -.388E+02 -.104E+03   -.417E+02 0.432E+02 0.109E+03   0.181E+01 -.145E+01 -.423E+01   0.579E-02 0.831E-03 -.255E-03
   -.205E+02 0.458E+02 -.153E+03   0.261E+02 -.482E+02 0.167E+03   -.545E+01 0.452E+00 -.119E+02   0.538E-02 -.274E-02 0.429E-03
   -.453E+02 -.582E+02 -.826E+02   0.439E+02 0.630E+02 0.897E+02   0.171E+01 -.338E+01 -.574E+01   -.175E-01 0.110E-03 0.647E-02
   -.149E+01 0.154E+03 -.884E+02   -.374E+01 -.164E+03 0.951E+02   0.511E+01 0.500E+01 -.713E+01   -.587E-02 0.308E-02 0.301E-02
   0.393E+02 0.124E+02 -.868E+02   -.491E+02 -.143E+02 0.947E+02   0.961E+01 0.225E+01 -.810E+01   -.467E-02 -.337E-02 0.134E-02
   0.736E+02 -.776E+01 -.127E+03   -.783E+02 0.104E+02 0.136E+03   0.387E+01 -.286E+01 -.903E+01   -.576E-03 -.372E-02 0.314E-02
   0.157E+03 0.208E+02 -.108E+03   -.167E+03 -.252E+02 0.112E+03   0.643E+01 0.445E+01 -.366E+01   0.152E-02 0.378E-02 0.268E-02
   0.148E+03 -.534E+02 -.127E+03   -.158E+03 0.608E+02 0.135E+03   0.563E+01 -.733E+01 -.665E+01   -.876E-03 -.738E-03 0.133E-02
   0.441E+02 0.280E+02 -.159E+03   -.462E+02 -.296E+02 0.168E+03   0.195E+01 0.128E+01 -.580E+01   0.740E-02 -.615E-04 0.419E-02
   0.959E+01 -.472E+01 -.130E+03   -.106E+02 0.299E+01 0.138E+03   0.215E+00 0.202E+01 -.706E+01   0.695E-02 0.121E-02 0.366E-02
   -.219E+01 0.158E+02 -.117E+03   0.200E+01 -.182E+02 0.127E+03   0.374E+00 0.235E+01 -.971E+01   0.611E-02 -.815E-03 0.180E-02
   -.642E+02 0.425E+02 -.123E+03   0.651E+02 -.475E+02 0.128E+03   -.792E+00 0.471E+01 -.525E+01   -.614E-02 -.212E-02 0.809E-02
   -.115E+03 -.751E+01 -.112E+03   0.119E+03 0.401E+01 0.117E+03   -.574E+00 0.382E+01 -.454E+01   -.774E-02 0.184E-02 0.610E-02
   0.581E+02 0.148E+02 -.785E+02   -.640E+02 -.164E+02 0.829E+02   0.392E+01 0.184E+01 -.463E+01   -.459E-02 0.819E-04 0.372E-02
   -.115E+02 0.342E+02 0.168E+03   0.103E+02 -.378E+02 -.182E+03   0.103E+01 0.348E+01 0.114E+02   -.605E-02 -.715E-02 0.832E-02
   0.319E+02 0.273E+02 0.468E+02   -.331E+02 -.332E+02 -.519E+02   -.469E+00 0.615E+01 0.518E+01   -.501E-02 0.776E-02 0.972E-02
   -.790E+02 0.137E+02 0.682E+02   0.857E+02 -.165E+02 -.725E+02   -.330E+01 0.277E+01 0.383E+01   -.524E-02 -.200E-03 0.283E-02
   0.621E+02 0.342E+02 0.121E+03   -.601E+02 -.356E+02 -.129E+03   -.425E+01 0.937E+00 0.654E+01   0.749E-02 -.199E-02 0.394E-02
   -.105E+02 0.464E+02 0.587E+02   0.136E+02 -.510E+02 -.657E+02   -.157E+01 0.445E+01 0.762E+01   0.774E-02 0.399E-02 0.162E-02
   -.522E+02 -.410E+02 0.110E+03   0.564E+02 0.443E+02 -.119E+03   -.318E+00 -.325E+01 0.706E+01   0.462E-02 -.145E-02 0.123E-02
   -.614E+02 -.635E+02 0.709E+02   0.633E+02 0.705E+02 -.734E+02   0.120E+01 -.638E+01 0.167E+01   -.617E-03 -.103E-02 0.408E-02
   -.398E+02 0.257E+02 0.540E+02   0.417E+02 -.315E+02 -.583E+02   -.216E+01 0.603E+01 0.384E+01   -.182E-02 0.244E-02 0.241E-02
   -.385E+02 0.383E+02 0.512E+02   0.431E+02 -.440E+02 -.607E+02   -.583E+01 0.617E+01 0.106E+02   -.586E-03 -.988E-03 0.154E-02
 -----------------------------------------------------------------------------------------------
   -.215E+02 -.222E+02 -.179E+02   -.739E-12 0.405E-12 -.157E-11   0.209E+02 0.216E+02 0.549E+01   0.392E-01 -.914E-02 -.247E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.04677      5.79372      2.44383        -1.420006     -1.733368      1.086708
      0.01828      9.43049      2.37807         0.290137      0.258318      1.314262
      3.80484      1.97659      2.34545         2.773832     -2.037139      0.842376
      3.67951      5.64930      2.36456         2.327522      2.758518     -2.118318
      3.73376      9.43378      2.34023         2.185771     -0.640341     -0.365373
      7.54474      1.77339      2.34148         3.041212      5.339082      0.206339
      7.49769      5.84713      2.48851         0.059706     -2.722775     -1.157811
      7.45671      9.54966      2.33223        -1.850323     -2.403583      1.997947
     11.26233      0.02735      9.39701         0.996215      0.343205      0.942069
     11.26605      3.52030      0.01463        -0.435069     -0.464193      1.427576
     11.27263      7.51014      0.04679         0.775228     -0.258688      0.162532
      3.76384      0.23562      9.54343         0.916164     -2.062228      0.352008
      3.70744      3.81616      9.52735         0.972791      1.275588     -1.092031
      3.81239      7.58893     -0.07040         0.381531      0.792905      3.224185
      7.58911     -0.00459      0.06790        -1.299895      1.789355     -3.110935
      7.50953      3.77915      0.04699         0.827186     -0.227084      1.129797
      7.59359      7.55856      9.52975        -0.059702     -1.871109     -0.826765
      1.98283     11.26019      7.17568         0.081125      1.218336      0.521621
      1.89000      3.77900      7.07176        -0.352485     -2.495452      0.135009
      1.90604      7.37186      7.23287         0.057803      1.289792     -2.186466
      5.78362      0.00253      7.21928        -2.037794      1.560632      0.417494
      5.66065      3.96397      7.19711         0.895971     -5.478738      2.515066
      5.66046      7.46167      7.20255         2.595256      1.451341      0.571062
      9.29674      0.04676      7.14839         0.442914      0.065679      0.463744
      9.47194      3.86036      7.11535        -0.884040     -0.696883      1.494577
      9.69209      7.60651      7.12975        -3.810897      1.450006     -0.693441
      1.90442      1.87937      4.58636        -2.585538     -0.127812      1.481877
      2.17321      5.60044      4.71678        -3.816650      1.036129      1.683861
      1.99845      9.52305      4.76656        -0.897274     -1.501973      0.907887
      5.80028      1.97099      4.89407        -0.668201     -2.048712     -0.175980
      5.72737      5.71964      4.84383         0.855758      0.042549     -2.400616
      5.77826      9.48402      5.03792        -1.003843      0.130932     -3.082269
      9.45282      1.94501      4.74412         1.505032      0.194593     -2.998979
      9.43647      5.78855      4.77944         2.203284     -0.365543      0.382060
      9.45828      9.53597      4.82342        -0.198760     -0.334087     -1.040607
     11.21895      1.81122      0.15198        -0.152375     -0.230873     -2.385497
      0.07096      5.56810      0.43616         0.046893      0.391629      1.311827
      0.05230      9.38733      0.23145         0.156446      1.084834      2.464826
      3.77338      2.05073      0.37821         0.396773     -0.833376      1.032623
      3.68503      5.69068      0.42199         0.057984     -0.310330      0.023083
      3.68574      9.45225      0.55041         0.349393     -0.001546     -2.099737
      7.54380      1.90763      0.24994        -0.554452     -1.396542      1.384527
      7.55125      5.71390      0.55212        -0.202742      1.182407     -0.702174
      7.45515      9.42551      0.33267         0.173382     -0.764716      1.358343
      0.06549      0.70460      2.17633         3.164524     -1.295433      0.919656
     -0.00671      3.13141      2.11943        -0.278208      5.083574     -2.302415
     11.21720      7.56972      2.00023         0.421407      0.619564      0.323351
      4.13808      0.14262      1.83641        -1.932969      0.597152      0.920921
      3.67281      3.79730      2.21377         0.082077     -0.471483     -1.445580
      4.05823      7.56636      2.11407        -1.326878     -0.986336     -1.328998
      7.64547      0.04917      1.90899        -0.283178     -2.821570      0.722929
      7.93955      3.76788      1.94202        -2.029375     -0.424431     -0.438558
      7.50328      7.57258      2.17160         0.703919      2.550905     -1.318355
     11.19913      2.06924      4.21748        -0.271631      0.149220      3.993288
      0.05854      5.77817      4.44826        -0.236817     -0.629041     -1.004017
      0.14559      9.55567      4.27123        -2.640558     -0.635794     -0.617238
      3.76370      1.96211      4.42430        -0.752091     -0.117990     -2.004574
      3.95314      5.67640      4.20080        -2.106587     -0.474220      2.873722
      3.69254      9.35748      4.60517         3.540661      0.478464     -0.388200
      7.62797      1.88358      4.22792        -2.815528      0.229426      2.106500
      7.53032      5.66930      4.47008        -0.038653      0.246115      0.155745
      7.52121      9.28382      4.34163         1.032805      1.175835     -0.224831
      1.18372      1.82669      2.56735         1.640715     -3.448315     -1.628322
      1.86243      5.66481      2.78682         0.995288      0.074132     -0.028123
      2.03326      9.12158      2.77091        -3.281253      1.115518      0.267229
      5.73221      1.91651      2.75762        -1.906987      0.578945      0.477709
      5.67584      5.79622      2.86555         1.467330     -1.274835     -0.569728
      5.53389      9.51201      2.77958         3.986040      0.531654      0.836443
      9.49064      1.72027      2.80674        -2.420835     -0.163604      1.290530
      9.50586      5.70263      2.98575        -0.545244      0.175189     -1.689105
      9.49932      9.58575      2.81347        -0.167104      0.001924     -0.556267
      1.73399      0.03345      4.88062         1.028126      0.390856      1.235838
      1.66065      3.78317      5.15499         1.347995     -0.587148     -0.761077
      1.92096      7.35274      5.22743         0.297497      1.212138      0.246834
      5.63733     -0.00855      5.25904         0.450384     -0.072542     -1.155610
      5.63399      3.67576      5.35905         0.323975      2.223883     -2.070905
      5.82499      7.54558      5.25988        -1.148297     -0.627460      0.455999
      9.39625      0.03290      5.16096         0.165054     -1.224411      0.577969
      9.27018      3.93976      5.28962         0.797212     -0.286259     -0.256624
      9.70747      7.65922      5.13858        -0.367157      0.253431      1.124828
      1.90139      1.79730      6.70944         0.191063     -0.993496     -1.140400
      1.96182      5.56904      6.69575         0.183201      1.077034      1.273927
      1.99625      9.40644      6.75642        -0.693903      0.550669     -0.493247
      5.58804      1.79294      6.86218         0.543179      1.578294     -1.479247
      5.56800      5.63449      6.73866        -0.512826      2.790173      0.525131
      5.93373      9.45566      6.85127        -0.614686     -2.034787      0.352632
      9.36418      1.83891      6.71407         0.500692      0.933991      0.562857
      9.43226      5.92453      7.00677         0.590995     -4.651988     -1.517890
      9.08191      9.44680      6.85500         1.186778      0.719939     -1.385442
      1.92967      0.17538      9.30264        -0.217732     -0.681304     -1.716663
      2.02956      3.60674      9.12032        -2.772235      0.680330     -0.161655
      2.10501      7.72662      9.14077        -4.087047     -1.032824      0.388732
      5.69442     11.31118      9.07629         0.164064     -0.182676      2.482182
      5.64701      3.81378      9.18123        -0.741927      0.594102     -0.630142
      5.70424      7.45420      9.17331         0.256828      0.363781     -1.329341
      9.40065     11.14794      9.16147        -0.017224      0.329523     -0.213526
      9.24725      3.65507      9.07872         3.501138      0.885481     -0.385175
      9.51641      7.51413      9.37185        -1.464034      0.462136     -0.943069
      0.02018     11.16902      7.58665        -0.043167      0.352680     -0.677065
      0.06776      3.56647      7.50658        -1.816508      1.113517      0.863508
      0.01372      7.44084      7.70255         2.984549      0.327723      0.107893
      3.88660     11.29236      7.65061        -2.890642     -0.319681     -0.669448
      3.72203      3.71657      7.34888         1.321929      0.526075      1.804706
      3.67714      7.55662      7.57509         3.916011     -0.419104     -0.978926
      7.49175      0.21169      7.67139         3.336767     -0.333613     -0.626300
      7.53072      3.69163      7.44255        -0.640094      1.148498      0.163140
      7.62139      7.29235      7.42928        -2.196090      1.419733      2.683573
 -----------------------------------------------------------------------------------
    total drift:                                0.086203      0.022027     -0.000519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1151.92512528 eV

  energy  without entropy=    -1151.92512528  energy(sigma->0) =    -1151.92512528
 
 d Force = 0.8940736E-01[-0.133E+00, 0.311E+00]  d Energy = 0.8693340E-01 0.247E-02
 d Force = 0.1924643E+02[ 0.136E+02, 0.249E+02]  d Ewald  = 0.1922358E+02 0.229E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7976: real time    2.8084


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0376: real time    0.0497
    FEWALD:  cpu time    0.0048: real time    0.0048

 real space projection operators:
  total allocation   :      26265.92 KBytes
  max/ min on nodes  :       2202.59       2179.11

    ORTHCH:  cpu time    0.3448: real time    0.3579
     LOOP+:  cpu time  935.7932: real time  948.8435


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3222
    SETDIJ:  cpu time    2.4355: real time    2.4591
     EDDAV:  cpu time   58.9163: real time   59.5750
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1305: real time    0.1314
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.8039: real time   62.4903

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2378502E+02  (-0.1287268E+03)
 number of electron     852.0000034 magnetization       0.0000002
 augmentation part      164.6702061 magnetization      -0.0043881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25727.57130570
  -exchange      EXHF   =      2647.15738168
  -V(xc)+E(xc)   XCENC  =      3211.65597550
  PAW double counting   =    104617.04258250  -103659.00778550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13426.05617448
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1128.14010458 eV

  energy without entropy =    -1128.14010458  energy(sigma->0) =    -1128.14010458
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3406: real time    0.3427
    SETDIJ:  cpu time    2.4258: real time    2.4986
     EDDAV:  cpu time   57.1876: real time   58.5540
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1181: real time    0.1193
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.0745: real time   61.5170

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.3169365E+02  (-0.1855155E+02)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2912006 magnetization      -0.0009915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25690.88676689
  -exchange      EXHF   =      2647.87933759
  -V(xc)+E(xc)   XCENC  =      3209.85626837
  PAW double counting   =    104490.97842207  -103536.87243680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13489.42779607
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1159.83375031 eV

  energy without entropy =    -1159.83375031  energy(sigma->0) =    -1159.83375031
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3221
    SETDIJ:  cpu time    2.4106: real time    2.4397
     EDDAV:  cpu time   59.1127: real time   59.6869
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1246: real time    0.1256
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9691: real time   62.5765

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.2529659E+01  (-0.1836355E+01)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.5223643 magnetization       0.0088170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25693.45976779
  -exchange      EXHF   =      2654.62126558
  -V(xc)+E(xc)   XCENC  =      3210.51887920
  PAW double counting   =    104134.81589954  -103182.23275357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13495.26615350
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.36340911 eV

  energy without entropy =    -1162.36340911  energy(sigma->0) =    -1162.36340911
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3231
    SETDIJ:  cpu time    2.4974: real time    2.5036
     EDDAV:  cpu time   59.3416: real time   60.6482
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1284: real time    0.1285
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.2909: real time   63.6059

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1715771E-02  (-0.1863015E+00)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.3089021 magnetization       0.0000781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25698.04916000
  -exchange      EXHF   =      2653.48227257
  -V(xc)+E(xc)   XCENC  =      3210.79711866
  PAW double counting   =    103837.10529557  -102887.01811966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13487.31832191
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.36169334 eV

  energy without entropy =    -1162.36169334  energy(sigma->0) =    -1162.36169334
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3281: real time    0.3312
    SETDIJ:  cpu time    2.4417: real time    2.4604
     EDDAV:  cpu time   58.5227: real time   59.1393
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1213
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   61.4177: real time   62.0571

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) :-0.1712513E-01  (-0.6127681E-01)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.1956238 magnetization       0.0009831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25701.99173863
  -exchange      EXHF   =      2652.60926482
  -V(xc)+E(xc)   XCENC  =      3210.85684730
  PAW double counting   =    103678.08283739  -102727.46500129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13483.11024948
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.37881847 eV

  energy without entropy =    -1162.37881847  energy(sigma->0) =    -1162.37881847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3256
    SETDIJ:  cpu time    2.4594: real time    2.4679
     EDDAV:  cpu time   59.3478: real time   59.9213
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1205: real time    0.1210
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.2532: real time   62.8383

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.1462106E-01  (-0.2456799E-01)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.1999072 magnetization      -0.0056262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25703.79583146
  -exchange      EXHF   =      2652.89323499
  -V(xc)+E(xc)   XCENC  =      3210.90716214
  PAW double counting   =    103614.98729680  -102663.58597902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13482.43854439
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39343953 eV

  energy without entropy =    -1162.39343953  energy(sigma->0) =    -1162.39343953
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3231
    SETDIJ:  cpu time    2.4305: real time    2.4377
     EDDAV:  cpu time   59.5718: real time   61.4804
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1250
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.4508: real time   64.3688

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2982345E-02  (-0.9488537E-02)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2105069 magnetization      -0.0083949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25705.13340603
  -exchange      EXHF   =      2653.02125521
  -V(xc)+E(xc)   XCENC  =      3210.95486970
  PAW double counting   =    103574.71030068  -102622.89846444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13481.69019841
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39642187 eV

  energy without entropy =    -1162.39642187  energy(sigma->0) =    -1162.39642187
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3239: real time    0.3255
    SETDIJ:  cpu time    2.4254: real time    2.4392
     EDDAV:  cpu time   57.8958: real time   58.3123
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1177: real time    0.1178
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.7650: real time   61.1971

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2174460E-02  (-0.3705160E-02)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2169589 magnetization      -0.0118558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25706.07653690
  -exchange      EXHF   =      2652.99883910
  -V(xc)+E(xc)   XCENC  =      3210.97777277
  PAW double counting   =    103550.38016755  -102598.36036446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13480.95334690
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39424741 eV

  energy without entropy =    -1162.39424741  energy(sigma->0) =    -1162.39424741
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3215
    SETDIJ:  cpu time    2.4199: real time    2.4492
     EDDAV:  cpu time   58.5224: real time   59.0461
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1251
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.3900: real time   61.9445

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1852361E-02  (-0.1318861E-02)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2224758 magnetization      -0.0135560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25706.71226939
  -exchange      EXHF   =      2653.00289920
  -V(xc)+E(xc)   XCENC  =      3210.99089268
  PAW double counting   =    103536.65081319  -102584.54345403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13480.42049812
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39239505 eV

  energy without entropy =    -1162.39239505  energy(sigma->0) =    -1162.39239505
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3265: real time    0.3277
    SETDIJ:  cpu time    2.4349: real time    2.4536
     EDDAV:  cpu time   59.0372: real time   59.5339
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1264: real time    0.1265
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.9277: real time   62.4443

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.9509638E-03  (-0.4991746E-03)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2267309 magnetization      -0.0147033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.07971262
  -exchange      EXHF   =      2653.01456408
  -V(xc)+E(xc)   XCENC  =      3210.99869167
  PAW double counting   =    103528.16191943  -102576.05722270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13480.06890537
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39144409 eV

  energy without entropy =    -1162.39144409  energy(sigma->0) =    -1162.39144409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3225: real time    0.3231
    SETDIJ:  cpu time    2.4392: real time    2.4401
     EDDAV:  cpu time   59.1472: real time   59.7501
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.0314: real time   62.6358

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.2848690E-03  (-0.2137044E-03)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2287046 magnetization      -0.0151367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.29186058
  -exchange      EXHF   =      2653.01717259
  -V(xc)+E(xc)   XCENC  =      3211.00296802
  PAW double counting   =    103522.38425460  -102570.31900790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.82390737
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39115922 eV

  energy without entropy =    -1162.39115922  energy(sigma->0) =    -1162.39115922
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3196
    SETDIJ:  cpu time    2.4461: real time    2.4483
     EDDAV:  cpu time   58.5331: real time   59.1839
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1219
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4223: real time   62.0759

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.2924759E-04  (-0.1149474E-03)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2297220 magnetization      -0.0151465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.39838304
  -exchange      EXHF   =      2653.01328536
  -V(xc)+E(xc)   XCENC  =      3211.00415642
  PAW double counting   =    103518.67964692  -102566.65836664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.67074892
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39118847 eV

  energy without entropy =    -1162.39118847  energy(sigma->0) =    -1162.39118847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3230
    SETDIJ:  cpu time    2.4410: real time    2.4418
     EDDAV:  cpu time   57.9163: real time   58.2342
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.8028: real time   61.1221

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1113223E-03  (-0.7394942E-04)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2300367 magnetization      -0.0151577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.45243087
  -exchange      EXHF   =      2653.01064377
  -V(xc)+E(xc)   XCENC  =      3211.00419410
  PAW double counting   =    103516.24371145  -102564.25953075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.57710891
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39129979 eV

  energy without entropy =    -1162.39129979  energy(sigma->0) =    -1162.39129979
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3192
    SETDIJ:  cpu time    2.4443: real time    2.4447
     EDDAV:  cpu time   57.8286: real time   58.4651
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1170: real time    0.1173
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7108: real time   61.3485

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1067976E-03  (-0.4852798E-04)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2302588 magnetization      -0.0150435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.47607704
  -exchange      EXHF   =      2653.00899143
  -V(xc)+E(xc)   XCENC  =      3211.00382374
  PAW double counting   =    103514.64221570  -102562.68622456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.52335728
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39140659 eV

  energy without entropy =    -1162.39140659  energy(sigma->0) =    -1162.39140659
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3196
    SETDIJ:  cpu time    2.4360: real time    2.4446
     EDDAV:  cpu time   58.6039: real time   59.3810
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1238
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   61.4857: real time   62.2720

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.7598508E-04  (-0.3181030E-04)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2302687 magnetization      -0.0149387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.48587228
  -exchange      EXHF   =      2653.00779200
  -V(xc)+E(xc)   XCENC  =      3211.00336050
  PAW double counting   =    103513.56907304  -102561.63347095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.49158632
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39148257 eV

  energy without entropy =    -1162.39148257  energy(sigma->0) =    -1162.39148257
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3251: real time    0.3255
    SETDIJ:  cpu time    2.4403: real time    2.4411
     EDDAV:  cpu time   57.5574: real time   58.3115
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1203
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.4445: real time   61.2008

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4882981E-04  (-0.2229830E-04)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2302375 magnetization      -0.0148315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.48903989
  -exchange      EXHF   =      2653.00676287
  -V(xc)+E(xc)   XCENC  =      3211.00288211
  PAW double counting   =    103512.87398744  -102560.95212197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.47322338
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39153140 eV

  energy without entropy =    -1162.39153140  energy(sigma->0) =    -1162.39153140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3189
    SETDIJ:  cpu time    2.4546: real time    2.4562
     EDDAV:  cpu time   56.2600: real time   56.7919
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1223
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.1561: real time   59.6917

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.3122668E-04  (-0.1544946E-04)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2301753 magnetization      -0.0147506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.49272124
  -exchange      EXHF   =      2653.00622941
  -V(xc)+E(xc)   XCENC  =      3211.00255126
  PAW double counting   =    103512.42179555  -102560.50841830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.46022072
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39156263 eV

  energy without entropy =    -1162.39156263  energy(sigma->0) =    -1162.39156263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3196: real time    0.3212
    SETDIJ:  cpu time    2.4264: real time    2.4368
     EDDAV:  cpu time   59.1770: real time   59.8499
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1249
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.0498: real time   62.7350

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2008867E-04  (-0.1021968E-04)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2301188 magnetization      -0.0146786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.49689583
  -exchange      EXHF   =      2653.00611981
  -V(xc)+E(xc)   XCENC  =      3211.00235011
  PAW double counting   =    103512.14047209  -102560.23220677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.45064356
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39158272 eV

  energy without entropy =    -1162.39158272  energy(sigma->0) =    -1162.39158272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3225
    SETDIJ:  cpu time    2.4263: real time    2.4424
     EDDAV:  cpu time   57.6938: real time   59.3422
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.1254: real time    0.1258
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.5695: real time   62.2359

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1320851E-04  (-0.7145059E-05)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2300488 magnetization      -0.0146383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.50250390
  -exchange      EXHF   =      2653.00616949
  -V(xc)+E(xc)   XCENC  =      3211.00226467
  PAW double counting   =    103511.95721666  -102560.05177720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.44218707
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39159593 eV

  energy without entropy =    -1162.39159593  energy(sigma->0) =    -1162.39159593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3240
    SETDIJ:  cpu time    2.4434: real time    2.4650
     EDDAV:  cpu time   58.3831: real time   59.2480
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   61.1479: real time   62.0380

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9051888E-05  (-0.5032168E-05)
 number of electron     852.0000034 magnetization       0.0000001
 augmentation part      164.2300488 magnetization      -0.0146383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58322.17790145
  -Hartree energ DENC   =    -25707.50854621
  -exchange      EXHF   =      2653.00629354
  -V(xc)+E(xc)   XCENC  =      3211.00223726
  PAW double counting   =    103511.85078104  -102559.94671730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13479.43487473
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.39160498 eV

  energy without entropy =    -1162.39160498  energy(sigma->0) =    -1162.39160498
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.7220       2 -73.1439       3 -72.7378       4 -72.6483       5 -72.0494
       6 -71.9350       7 -72.6487       8 -72.5723       9 -72.3644      10 -72.2455
      11 -72.7392      12 -72.4347      13 -72.3803      14 -72.5736      15 -72.1788
      16 -72.3391      17 -72.7086      18 -72.6160      19 -72.1710      20 -72.5952
      21 -72.0448      22 -72.1621      23 -72.4815      24 -72.3178      25 -72.3374
      26 -72.5043      27 -72.5299      28 -72.2821      29 -71.8570      30 -72.5134
      31 -72.3325      32 -72.3898      33 -71.2168      34 -72.4864      35 -72.5923
      36 -64.0438      37 -63.8963      38 -64.3228      39 -64.5748      40 -64.5567
      41 -64.1263      42 -63.8859      43 -64.4901      44 -64.0593      45 -65.6429
      46 -63.8354      47 -65.0515      48 -64.1600      49 -64.4615      50 -63.8734
      51 -64.4812      52 -63.7685      53 -64.3293      54 -62.9923      55 -63.8578
      56 -64.2379      57 -64.2994      58 -64.5256      59 -63.5533      60 -64.2157
      61 -64.3175      62 -64.5455      63 -66.3134      64 -64.5723      65 -63.9072
      66 -64.3136      67 -64.3319      68 -63.8646      69 -62.9530      70 -64.6541
      71 -64.5932      72 -63.9497      73 -63.9960      74 -64.0820      75 -64.1150
      76 -64.2690      77 -64.1503      78 -64.2285      79 -64.0123      80 -64.4551
      81 -63.9903      82 -64.3258      83 -64.0497      84 -63.8384      85 -64.5037
      86 -64.2774      87 -63.7065      88 -64.0339      89 -63.8482      90 -64.2607
      91 -64.1516      92 -64.0316      93 -64.0539      94 -64.1048      95 -64.4786
      96 -64.2035      97 -64.1575      98 -64.6330      99 -64.3199     100 -63.7811
     101 -64.8529     102 -64.1942     103 -63.6552     104 -64.5171     105 -64.4124
     106 -63.8991     107 -63.8063
 
 
 
 E-fermi :   3.4843     XC(G=0):  -8.7640     alpha+bet :-12.3988

 Fermi energy:         3.4843087654

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0920      1.00000
      2     -58.7266      1.00000
      3     -58.7118      1.00000
      4     -58.6867      1.00000
      5     -58.6614      1.00000
      6     -58.6221      1.00000
      7     -58.6114      1.00000
      8     -58.5679      1.00000
      9     -58.5656      1.00000
     10     -58.5627      1.00000
     11     -58.5405      1.00000
     12     -58.5360      1.00000
     13     -58.4875      1.00000
     14     -58.4807      1.00000
     15     -58.4733      1.00000
     16     -58.4638      1.00000
     17     -58.4600      1.00000
     18     -58.4127      1.00000
     19     -58.3812      1.00000
     20     -58.3677      1.00000
     21     -58.3631      1.00000
     22     -58.3365      1.00000
     23     -58.3089      1.00000
     24     -58.2941      1.00000
     25     -58.2859      1.00000
     26     -58.2810      1.00000
     27     -58.1932      1.00000
     28     -58.1844      1.00000
     29     -58.1501      1.00000
     30     -58.1414      1.00000
     31     -58.0624      1.00000
     32     -58.0446      1.00000
     33     -57.9191      1.00000
     34     -57.8651      1.00000
     35     -57.2472      1.00000
     36     -33.7652      1.00000
     37     -33.7163      1.00000
     38     -33.6522      1.00000
     39     -33.5068      1.00000
     40     -33.4461      1.00000
     41     -33.4334      1.00000
     42     -33.4257      1.00000
     43     -33.4149      1.00000
     44     -33.4080      1.00000
     45     -33.4061      1.00000
     46     -33.3799      1.00000
     47     -33.3722      1.00000
     48     -33.3424      1.00000
     49     -33.3250      1.00000
     50     -33.3202      1.00000
     51     -33.3131      1.00000
     52     -33.2946      1.00000
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     55     -33.2646      1.00000
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     58     -33.2392      1.00000
     59     -33.2296      1.00000
     60     -33.2243      1.00000
     61     -33.2187      1.00000
     62     -33.2110      1.00000
     63     -33.2061      1.00000
     64     -33.1997      1.00000
     65     -33.1954      1.00000
     66     -33.1904      1.00000
     67     -33.1843      1.00000
     68     -33.1688      1.00000
     69     -33.1623      1.00000
     70     -33.1613      1.00000
     71     -33.1356      1.00000
     72     -33.1293      1.00000
     73     -33.1257      1.00000
     74     -33.1243      1.00000
     75     -33.1189      1.00000
     76     -33.1091      1.00000
     77     -33.1027      1.00000
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     79     -33.0925      1.00000
     80     -33.0871      1.00000
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     84     -33.0557      1.00000
     85     -33.0500      1.00000
     86     -33.0492      1.00000
     87     -33.0369      1.00000
     88     -33.0308      1.00000
     89     -33.0285      1.00000
     90     -33.0232      1.00000
     91     -33.0161      1.00000
     92     -33.0077      1.00000
     93     -32.9989      1.00000
     94     -32.9937      1.00000
     95     -32.9909      1.00000
     96     -32.9821      1.00000
     97     -32.9787      1.00000
     98     -32.9743      1.00000
     99     -32.9710      1.00000
    100     -32.9607      1.00000
    101     -32.9493      1.00000
    102     -32.9457      1.00000
    103     -32.9422      1.00000
    104     -32.9278      1.00000
    105     -32.9227      1.00000
    106     -32.9105      1.00000
    107     -32.9045      1.00000
    108     -32.8999      1.00000
    109     -32.8989      1.00000
    110     -32.8935      1.00000
    111     -32.8890      1.00000
    112     -32.8659      1.00000
    113     -32.8481      1.00000
    114     -32.8413      1.00000
    115     -32.8253      1.00000
    116     -32.8119      1.00000
    117     -32.7979      1.00000
    118     -32.7674      1.00000
    119     -32.7510      1.00000
    120     -32.7446      1.00000
    121     -32.7434      1.00000
    122     -32.7410      1.00000
    123     -32.7282      1.00000
    124     -32.7151      1.00000
    125     -32.7104      1.00000
    126     -32.7012      1.00000
    127     -32.6859      1.00000
    128     -32.6659      1.00000
    129     -32.6595      1.00000
    130     -32.6506      1.00000
    131     -32.6413      1.00000
    132     -32.5692      1.00000
    133     -32.5525      1.00000
    134     -32.5314      1.00000
    135     -32.4985      1.00000
    136     -32.4832      1.00000
    137     -32.4730      1.00000
    138     -31.9945      1.00000
    139     -31.8857      1.00000
    140     -31.8551      1.00000
    141     -18.7004      1.00000
    142     -17.2734      1.00000
    143     -17.0035      1.00000
    144     -16.9511      1.00000
    145     -16.8362      1.00000
    146     -16.7879      1.00000
    147     -16.6441      1.00000
    148     -16.6271      1.00000
    149     -16.6230      1.00000
    150     -16.5682      1.00000
    151     -16.5090      1.00000
    152     -16.4644      1.00000
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    155     -16.3228      1.00000
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    181     -15.6874      1.00000
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    184     -15.6182      1.00000
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    187     -15.5658      1.00000
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    190     -15.4692      1.00000
    191     -15.4530      1.00000
    192     -15.4460      1.00000
    193     -15.4344      1.00000
    194     -15.3774      1.00000
    195     -15.3604      1.00000
    196     -15.3273      1.00000
    197     -15.3083      1.00000
    198     -15.2973      1.00000
    199     -15.2752      1.00000
    200     -15.2544      1.00000
    201     -15.2182      1.00000
    202     -15.2043      1.00000
    203     -15.2004      1.00000
    204     -15.1655      1.00000
    205     -15.1476      1.00000
    206     -15.1251      1.00000
    207     -15.1046      1.00000
    208     -15.0107      1.00000
    209     -14.8611      1.00000
    210     -14.1689      1.00000
    211     -13.9302      1.00000
    212     -13.1146      1.00000
    213      -3.3254      1.00000
    214      -3.2649      1.00000
    215      -3.1410      1.00000
    216      -3.1036      1.00000
    217      -3.0651      1.00000
    218      -3.0246      1.00000
    219      -3.0131      1.00000
    220      -2.9852      1.00000
    221      -2.9696      1.00000
    222      -2.9518      1.00000
    223      -2.9120      1.00000
    224      -2.8639      1.00000
    225      -2.8256      1.00000
    226      -2.8018      1.00000
    227      -2.7957      1.00000
    228      -2.7305      1.00000
    229      -2.7150      1.00000
    230      -2.6990      1.00000
    231      -2.6725      1.00000
    232      -2.6569      1.00000
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    234      -2.5642      1.00000
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    239      -2.4077      1.00000
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    260      -1.8385      1.00000
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    294      -1.1722      1.00000
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    298      -1.0918      1.00000
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    310      -0.8838      1.00000
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    495       7.8573      0.00000
    496       7.9029      0.00000
    497       7.9079      0.00000
    498       7.9443      0.00000
    499       7.9649      0.00000
    500       7.9794      0.00000
    501       7.9858      0.00000
    502       8.0016      0.00000
    503       8.0507      0.00000
    504       8.0602      0.00000
    505       8.0776      0.00000
    506       8.1023      0.00000
    507       8.1168      0.00000
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    510       8.2040      0.00000
    511       8.2184      0.00000
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    526       8.6299      0.00000
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    528       8.6637      0.00000
    529       8.7120      0.00000
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    531       8.7922      0.00000
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    541       9.1015      0.00000
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    550       9.4302      0.00000
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    558       9.7805      0.00000
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    560       9.8499      0.00000
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    563       9.9836      0.00000
    564      10.0105      0.00000
    565      10.0716      0.00000
    566      10.0948      0.00000
    567      10.1304      0.00000
    568      10.1997      0.00000
 Fermi energy:         3.4843087654

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0901      1.00000
      2     -58.7257      1.00000
      3     -58.7127      1.00000
      4     -58.6893      1.00000
      5     -58.6614      1.00000
      6     -58.6224      1.00000
      7     -58.6113      1.00000
      8     -58.5678      1.00000
      9     -58.5640      1.00000
     10     -58.5626      1.00000
     11     -58.5405      1.00000
     12     -58.5358      1.00000
     13     -58.4875      1.00000
     14     -58.4704      1.00000
     15     -58.4638      1.00000
     16     -58.4598      1.00000
     17     -58.4544      1.00000
     18     -58.4119      1.00000
     19     -58.3816      1.00000
     20     -58.3677      1.00000
     21     -58.3629      1.00000
     22     -58.3365      1.00000
     23     -58.3089      1.00000
     24     -58.2935      1.00000
     25     -58.2860      1.00000
     26     -58.2808      1.00000
     27     -58.2152      1.00000
     28     -58.1842      1.00000
     29     -58.1501      1.00000
     30     -58.1415      1.00000
     31     -58.0624      1.00000
     32     -58.0442      1.00000
     33     -57.9270      1.00000
     34     -57.8645      1.00000
     35     -57.2239      1.00000
     36     -33.7634      1.00000
     37     -33.7143      1.00000
     38     -33.6506      1.00000
     39     -33.5073      1.00000
     40     -33.4480      1.00000
     41     -33.4311      1.00000
     42     -33.4258      1.00000
     43     -33.4151      1.00000
     44     -33.4082      1.00000
     45     -33.4061      1.00000
     46     -33.3777      1.00000
     47     -33.3723      1.00000
     48     -33.3435      1.00000
     49     -33.3253      1.00000
     50     -33.3204      1.00000
     51     -33.3136      1.00000
     52     -33.2945      1.00000
     53     -33.2862      1.00000
     54     -33.2711      1.00000
     55     -33.2645      1.00000
     56     -33.2541      1.00000
     57     -33.2428      1.00000
     58     -33.2386      1.00000
     59     -33.2295      1.00000
     60     -33.2239      1.00000
     61     -33.2190      1.00000
     62     -33.2115      1.00000
     63     -33.2061      1.00000
     64     -33.1954      1.00000
     65     -33.1935      1.00000
     66     -33.1896      1.00000
     67     -33.1827      1.00000
     68     -33.1685      1.00000
     69     -33.1622      1.00000
     70     -33.1587      1.00000
     71     -33.1350      1.00000
     72     -33.1291      1.00000
     73     -33.1248      1.00000
     74     -33.1194      1.00000
     75     -33.1176      1.00000
     76     -33.1015      1.00000
     77     -33.0991      1.00000
     78     -33.0931      1.00000
     79     -33.0897      1.00000
     80     -33.0817      1.00000
     81     -33.0762      1.00000
     82     -33.0735      1.00000
     83     -33.0655      1.00000
     84     -33.0552      1.00000
     85     -33.0487      1.00000
     86     -33.0476      1.00000
     87     -33.0373      1.00000
     88     -33.0337      1.00000
     89     -33.0304      1.00000
     90     -33.0243      1.00000
     91     -33.0162      1.00000
     92     -33.0073      1.00000
     93     -32.9992      1.00000
     94     -32.9935      1.00000
     95     -32.9908      1.00000
     96     -32.9799      1.00000
     97     -32.9780      1.00000
     98     -32.9725      1.00000
     99     -32.9703      1.00000
    100     -32.9494      1.00000
    101     -32.9455      1.00000
    102     -32.9421      1.00000
    103     -32.9344      1.00000
    104     -32.9281      1.00000
    105     -32.9227      1.00000
    106     -32.9120      1.00000
    107     -32.9100      1.00000
    108     -32.9046      1.00000
    109     -32.8991      1.00000
    110     -32.8934      1.00000
    111     -32.8919      1.00000
    112     -32.8660      1.00000
    113     -32.8477      1.00000
    114     -32.8421      1.00000
    115     -32.8259      1.00000
    116     -32.8123      1.00000
    117     -32.8028      1.00000
    118     -32.7671      1.00000
    119     -32.7532      1.00000
    120     -32.7442      1.00000
    121     -32.7424      1.00000
    122     -32.7410      1.00000
    123     -32.7295      1.00000
    124     -32.7179      1.00000
    125     -32.7145      1.00000
    126     -32.7017      1.00000
    127     -32.6856      1.00000
    128     -32.6728      1.00000
    129     -32.6660      1.00000
    130     -32.6590      1.00000
    131     -32.6415      1.00000
    132     -32.5745      1.00000
    133     -32.5522      1.00000
    134     -32.5328      1.00000
    135     -32.5154      1.00000
    136     -32.4823      1.00000
    137     -32.4722      1.00000
    138     -31.9719      1.00000
    139     -31.8674      1.00000
    140     -31.8247      1.00000
    141     -19.2293      1.00000
    142     -17.2733      1.00000
    143     -17.0037      1.00000
    144     -16.9511      1.00000
    145     -16.8349      1.00000
    146     -16.7882      1.00000
    147     -16.6434      1.00000
    148     -16.6271      1.00000
    149     -16.6228      1.00000
    150     -16.5687      1.00000
    151     -16.5092      1.00000
    152     -16.4636      1.00000
    153     -16.4318      1.00000
    154     -16.3538      1.00000
    155     -16.3255      1.00000
    156     -16.2631      1.00000
    157     -16.2082      1.00000
    158     -16.1893      1.00000
    159     -16.1574      1.00000
    160     -16.1340      1.00000
    161     -16.1165      1.00000
    162     -16.0451      1.00000
    163     -16.0373      1.00000
    164     -16.0193      1.00000
    165     -16.0113      1.00000
    166     -15.9825      1.00000
    167     -15.9677      1.00000
    168     -15.9523      1.00000
    169     -15.9195      1.00000
    170     -15.9048      1.00000
    171     -15.8716      1.00000
    172     -15.8472      1.00000
    173     -15.8350      1.00000
    174     -15.8223      1.00000
    175     -15.7893      1.00000
    176     -15.7756      1.00000
    177     -15.7639      1.00000
    178     -15.7315      1.00000
    179     -15.7223      1.00000
    180     -15.7013      1.00000
    181     -15.6838      1.00000
    182     -15.6624      1.00000
    183     -15.6528      1.00000
    184     -15.6176      1.00000
    185     -15.5891      1.00000
    186     -15.5684      1.00000
    187     -15.5627      1.00000
    188     -15.5349      1.00000
    189     -15.5282      1.00000
    190     -15.4710      1.00000
    191     -15.4521      1.00000
    192     -15.4434      1.00000
    193     -15.4323      1.00000
    194     -15.3758      1.00000
    195     -15.3364      1.00000
    196     -15.3145      1.00000
    197     -15.2973      1.00000
    198     -15.2938      1.00000
    199     -15.2547      1.00000
    200     -15.2430      1.00000
    201     -15.2147      1.00000
    202     -15.2064      1.00000
    203     -15.1660      1.00000
    204     -15.1514      1.00000
    205     -15.1423      1.00000
    206     -15.0951      1.00000
    207     -15.0137      1.00000
    208     -14.8611      1.00000
    209     -14.4768      1.00000
    210     -14.4192      1.00000
    211     -13.9874      1.00000
    212     -13.1407      1.00000
    213      -3.3246      1.00000
    214      -3.2653      1.00000
    215      -3.2485      1.00000
    216      -3.1404      1.00000
    217      -3.0758      1.00000
    218      -3.0267      1.00000
    219      -3.0227      1.00000
    220      -3.0122      1.00000
    221      -2.9773      1.00000
    222      -2.9580      1.00000
    223      -2.9305      1.00000
    224      -2.8679      1.00000
    225      -2.8422      1.00000
    226      -2.8021      1.00000
    227      -2.7983      1.00000
    228      -2.7321      1.00000
    229      -2.7161      1.00000
    230      -2.7023      1.00000
    231      -2.6866      1.00000
    232      -2.6590      1.00000
    233      -2.6183      1.00000
    234      -2.5670      1.00000
    235      -2.5490      1.00000
    236      -2.5244      1.00000
    237      -2.4707      1.00000
    238      -2.4220      1.00000
    239      -2.3880      1.00000
    240      -2.3514      1.00000
    241      -2.3175      1.00000
    242      -2.2815      1.00000
    243      -2.2511      1.00000
    244      -2.2241      1.00000
    245      -2.1914      1.00000
    246      -2.1372      1.00000
    247      -2.1195      1.00000
    248      -2.0949      1.00000
    249      -2.0449      1.00000
    250      -2.0151      1.00000
    251      -1.9955      1.00000
    252      -1.9920      1.00000
    253      -1.9474      1.00000
    254      -1.9317      1.00000
    255      -1.9281      1.00000
    256      -1.9102      1.00000
    257      -1.9100      1.00000
    258      -1.8990      1.00000
    259      -1.8720      1.00000
    260      -1.8513      1.00000
    261      -1.8341      1.00000
    262      -1.8154      1.00000
    263      -1.7925      1.00000
    264      -1.7768      1.00000
    265      -1.7632      1.00000
    266      -1.7245      1.00000
    267      -1.7179      1.00000
    268      -1.6914      1.00000
    269      -1.6815      1.00000
    270      -1.6509      1.00000
    271      -1.6286      1.00000
    272      -1.5971      1.00000
    273      -1.5924      1.00000
    274      -1.5653      1.00000
    275      -1.5589      1.00000
    276      -1.5383      1.00000
    277      -1.5350      1.00000
    278      -1.5250      1.00000
    279      -1.5150      1.00000
    280      -1.4937      1.00000
    281      -1.4535      1.00000
    282      -1.4298      1.00000
    283      -1.4158      1.00000
    284      -1.3907      1.00000
    285      -1.3693      1.00000
    286      -1.3608      1.00000
    287      -1.3224      1.00000
    288      -1.3173      1.00000
    289      -1.2630      1.00000
    290      -1.2590      1.00000
    291      -1.2399      1.00000
    292      -1.2239      1.00000
    293      -1.2045      1.00000
    294      -1.1728      1.00000
    295      -1.1457      1.00000
    296      -1.1275      1.00000
    297      -1.1201      1.00000
    298      -1.0910      1.00000
    299      -1.0691      1.00000
    300      -1.0626      1.00000
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    302      -1.0217      1.00000
    303      -0.9964      1.00000
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    308      -0.9356      1.00000
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    315      -0.7680      1.00000
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    338      -0.0405      1.00000
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    523       8.5702      0.00000
    524       8.5909      0.00000
    525       8.6021      0.00000
    526       8.6275      0.00000
    527       8.6574      0.00000
    528       8.6638      0.00000
    529       8.7154      0.00000
    530       8.7197      0.00000
    531       8.7916      0.00000
    532       8.8284      0.00000
    533       8.8470      0.00000
    534       8.8560      0.00000
    535       8.8725      0.00000
    536       8.9416      0.00000
    537       8.9846      0.00000
    538       8.9962      0.00000
    539       9.0177      0.00000
    540       9.0505      0.00000
    541       9.0990      0.00000
    542       9.1099      0.00000
    543       9.1600      0.00000
    544       9.2023      0.00000
    545       9.2255      0.00000
    546       9.2999      0.00000
    547       9.3393      0.00000
    548       9.3676      0.00000
    549       9.3876      0.00000
    550       9.4272      0.00000
    551       9.4760      0.00000
    552       9.5244      0.00000
    553       9.5695      0.00000
    554       9.6295      0.00000
    555       9.6774      0.00000
    556       9.7146      0.00000
    557       9.7420      0.00000
    558       9.7814      0.00000
    559       9.8109      0.00000
    560       9.8567      0.00000
    561       9.8937      0.00000
    562       9.9788      0.00000
    563       9.9877      0.00000
    564      10.0064      0.00000
    565      10.0684      0.00000
    566      10.0937      0.00000
    567      10.1388      0.00000
    568      10.1929      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.686 -19.544   0.012  -0.013   0.005  -0.002   0.014  -0.006
-19.544   7.451  -0.008  -0.004   0.003   0.003  -0.002   0.001
  0.012  -0.008 -23.578  -0.004  -0.011   7.843   0.004   0.008
 -0.013  -0.004  -0.004 -23.466  -0.007   0.004   7.768   0.005
  0.005   0.003  -0.011  -0.007 -23.494   0.008   0.005   7.788
 -0.002   0.003   7.843   0.004   0.008   6.259  -0.002  -0.002
  0.014  -0.002   0.004   7.768   0.005  -0.002   6.280  -0.001
 -0.006   0.001   0.008   0.005   7.788  -0.002  -0.001   6.274
 -0.006  -0.005   0.006   0.001   0.008  -0.004  -0.000  -0.003
 -0.000  -0.003  -0.002   0.005   0.001   0.004   0.000  -0.000
  0.024   0.014   0.005  -0.015  -0.002  -0.001   0.010   0.001
 -0.003  -0.003   0.001   0.005  -0.023  -0.000  -0.004   0.011
  0.022   0.016   0.012  -0.010   0.002  -0.004   0.003  -0.002
 -0.008  -0.006   0.008   0.001   0.009  -0.004  -0.001  -0.002
 -0.000  -0.004  -0.003   0.005   0.001   0.006   0.001  -0.001
  0.030   0.017   0.006  -0.019  -0.003  -0.002   0.013   0.001
 -0.004  -0.003   0.001   0.006  -0.028  -0.001  -0.004   0.014
  0.027   0.019   0.014  -0.012   0.003  -0.006   0.004  -0.002
 pseudopotential strength for first ion, spin component:           2
 -4.686 -19.545   0.012  -0.013   0.006  -0.002   0.014  -0.006
-19.545   7.452  -0.008  -0.004   0.003   0.003  -0.002   0.001
  0.012  -0.008 -23.580  -0.004  -0.011   7.844   0.004   0.007
 -0.013  -0.004  -0.004 -23.468  -0.006   0.004   7.769   0.004
  0.006   0.003  -0.011  -0.006 -23.496   0.007   0.004   7.789
 -0.002   0.003   7.844   0.004   0.007   6.259  -0.002  -0.002
  0.014  -0.002   0.004   7.769   0.004  -0.002   6.280  -0.001
 -0.006   0.001   0.007   0.004   7.789  -0.002  -0.001   6.274
 -0.006  -0.005   0.007   0.000   0.008  -0.004  -0.000  -0.002
 -0.000  -0.003  -0.002   0.004   0.000   0.004   0.001  -0.000
  0.024   0.014   0.004  -0.015  -0.003  -0.001   0.010   0.001
 -0.003  -0.003   0.000   0.005  -0.022  -0.000  -0.004   0.011
  0.022   0.016   0.011  -0.010   0.002  -0.004   0.003  -0.002
 -0.007  -0.006   0.009   0.000   0.009  -0.005  -0.000  -0.002
 -0.001  -0.004  -0.003   0.005   0.000   0.006   0.001  -0.000
  0.030   0.017   0.006  -0.018  -0.003  -0.001   0.013   0.002
 -0.004  -0.003   0.000   0.006  -0.027  -0.000  -0.004   0.014
  0.027   0.019   0.014  -0.012   0.002  -0.006   0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138  -0.001  -0.001  -0.000  -0.001  -0.001  -0.001  -0.004  -0.013   0.011  -0.003   0.028   0.004   0.012  -0.011
 -0.138   1.517  -0.003  -0.001  -0.002   0.124   0.029   0.006  -0.122  -0.300   0.062  -0.085   0.580   0.084   0.220  -0.007
 -0.001  -0.003   1.963  -0.000   0.000  -0.083  -0.002   0.000  -0.012  -0.044  -0.038   0.001  -0.078   0.009   0.040   0.035
 -0.001  -0.001  -0.000   1.962   0.000  -0.001  -0.083   0.000   0.000   0.001   0.004  -0.005   0.048  -0.001  -0.001  -0.003
 -0.000  -0.002   0.000   0.000   1.962   0.000   0.000  -0.081  -0.010   0.001   0.001   0.053   0.007   0.008  -0.001  -0.000
 -0.001   0.124  -0.083  -0.001   0.000   0.153  -0.010  -0.006  -0.037  -0.203  -0.252   0.012  -0.484   0.028   0.142   0.167
 -0.001   0.029  -0.002  -0.083   0.000  -0.010   0.216  -0.004   0.009   0.020   0.071   0.011   0.244  -0.007  -0.026  -0.044
 -0.001   0.006   0.000   0.000  -0.081  -0.006  -0.004   0.241  -0.023   0.010  -0.002   0.390   0.052   0.014  -0.007   0.004
 -0.004  -0.122  -0.012   0.000  -0.010  -0.037   0.009  -0.023   2.661   0.063   0.231  -0.311   0.167  -1.569  -0.044  -0.160
 -0.013  -0.300  -0.044   0.001   0.001  -0.203   0.020   0.010   0.063   3.071   0.829  -0.094   1.125  -0.044  -1.875  -0.553
  0.011   0.062  -0.038   0.004   0.001  -0.252   0.071  -0.002   0.231   0.829   8.646   0.055  -1.308  -0.162  -0.551  -5.558
 -0.003  -0.085   0.001  -0.005   0.053   0.012   0.011   0.390  -0.311  -0.094   0.055   3.756  -0.361   0.213   0.064  -0.027
  0.028   0.580  -0.078   0.048   0.007  -0.484   0.244   0.052   0.167   1.125  -1.308  -0.361   9.083  -0.113  -0.781   0.901
  0.004   0.084   0.009  -0.001   0.008   0.028  -0.007   0.014  -1.569  -0.044  -0.162   0.213  -0.113   0.929   0.033   0.111
  0.012   0.220   0.040  -0.001  -0.001   0.142  -0.026  -0.007  -0.044  -1.875  -0.551   0.064  -0.781   0.033   1.163   0.371
 -0.011  -0.007   0.035  -0.003  -0.000   0.167  -0.044   0.004  -0.160  -0.553  -5.558  -0.027   0.901   0.111   0.371   3.632
  0.003   0.060  -0.001   0.002  -0.048  -0.008  -0.003  -0.261   0.214   0.064  -0.026  -2.373   0.248  -0.146  -0.044   0.012
 -0.026  -0.406   0.070  -0.042  -0.007   0.328  -0.174  -0.036  -0.113  -0.780   0.900   0.247  -5.981   0.077   0.543  -0.620
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.004   0.001  -0.003   0.000  -0.004  -0.003  -0.002   0.003
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000  -0.000   0.001   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.004  -0.002   0.004  -0.001   0.005   0.002   0.002  -0.003
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.001  -0.000   0.000  -0.000
  0.000   0.004  -0.001   0.000   0.000  -0.004   0.000   0.000   0.002   0.006  -0.010   0.000  -0.015  -0.003  -0.004   0.005
 -0.000   0.001   0.000   0.001   0.000  -0.002   0.001  -0.000   0.006   0.001  -0.008   0.001  -0.010  -0.004  -0.002   0.005
  0.000  -0.003   0.000  -0.000   0.000   0.004  -0.000   0.001  -0.010  -0.008   0.010  -0.002   0.014   0.005   0.005  -0.007
 -0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.001  -0.002  -0.001  -0.003  -0.000  -0.001   0.001
  0.000  -0.004  -0.000  -0.000   0.000   0.005  -0.000   0.001  -0.015  -0.010   0.014  -0.003   0.022   0.009   0.007  -0.010
 -0.000  -0.003   0.001  -0.000  -0.000   0.002  -0.000  -0.000  -0.003  -0.004   0.005  -0.000   0.009   0.002   0.002  -0.003
  0.000  -0.002   0.000  -0.000  -0.000   0.002  -0.000   0.000  -0.004  -0.002   0.005  -0.001   0.007   0.002   0.002  -0.003
 -0.000   0.003  -0.000   0.000  -0.000  -0.003  -0.000  -0.000   0.005   0.005  -0.007   0.001  -0.010  -0.003  -0.003   0.005
  0.000  -0.001  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.002   0.001   0.001  -0.001
 -0.000   0.004  -0.000   0.000  -0.000  -0.004  -0.000  -0.001   0.009   0.007  -0.010   0.002  -0.016  -0.005  -0.005   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.224   6.301   1.641  10.166
    2        2.213   6.262   1.616  10.091
    3        2.230   6.291   1.679  10.200
    4        2.233   6.331   1.632  10.196
    5        2.238   6.320   1.690  10.248
    6        2.227   6.307   1.672  10.207
    7        2.227   6.303   1.631  10.161
    8        2.228   6.313   1.630  10.171
    9        2.238   6.312   1.695  10.245
   10        2.217   6.277   1.636  10.130
   11        2.229   6.315   1.639  10.183
   12        2.231   6.322   1.652  10.206
   13        2.234   6.324   1.701  10.259
   14        2.223   6.305   1.646  10.175
   15        2.243   6.353   1.688  10.284
   16        2.229   6.305   1.641  10.175
   17        2.221   6.295   1.613  10.129
   18        2.215   6.285   1.617  10.116
   19        2.233   6.325   1.637  10.194
   20        2.229   6.315   1.638  10.182
   21        2.247   6.357   1.712  10.317
   22        2.238   6.338   1.662  10.239
   23        2.234   6.328   1.655  10.218
   24        2.229   6.316   1.654  10.199
   25        2.225   6.314   1.598  10.137
   26        2.228   6.310   1.669  10.207
   27        2.212   6.275   1.592  10.078
   28        2.236   6.327   1.693  10.256
   29        2.240   6.331   1.707  10.278
   30        2.220   6.289   1.633  10.142
   31        2.240   6.341   1.697  10.279
   32        2.233   6.312   1.658  10.204
   33        2.229   6.313   1.740  10.281
   34        2.231   6.314   1.654  10.199
   35        2.227   6.310   1.639  10.176
   36        1.599   3.538   0.000   5.137
   37        1.570   3.489   0.000   5.060
   38        1.574   3.512   0.000   5.086
   39        1.581   3.573   0.000   5.154
   40        1.576   3.558   0.000   5.134
   41        1.577   3.536   0.000   5.114
   42        1.577   3.535   0.000   5.112
   43        1.579   3.562   0.000   5.141
   44        1.574   3.533   0.000   5.107
   45        1.604   3.158   0.000   4.763
   46        1.612   3.207   0.000   4.820
   47        1.577   3.557   0.000   5.134
   48        1.581   3.533   0.000   5.114
   49        1.579   3.533   0.000   5.111
   50        1.578   3.512   0.000   5.091
   51        1.582   3.584   0.000   5.166
   52        1.576   3.499   0.000   5.075
   53        1.579   3.537   0.000   5.116
   54        1.595   3.463   0.000   5.058
   55        1.577   3.520   0.000   5.098
   56        1.580   3.538   0.000   5.119
   57        1.575   3.499   0.000   5.074
   58        1.582   3.588   0.000   5.170
   59        1.578   3.509   0.000   5.087
   60        1.582   3.571   0.000   5.154
   61        1.580   3.554   0.000   5.134
   62        1.578   3.564   0.000   5.143
   63        1.594   3.190   0.000   4.784
   64        1.578   3.562   0.000   5.140
   65        1.576   3.525   0.000   5.101
   66        1.576   3.531   0.000   5.107
   67        1.580   3.552   0.000   5.131
   68        1.577   3.536   0.000   5.113
   69        1.598   3.424   0.000   5.022
   70        1.582   3.567   0.000   5.149
   71        1.577   3.529   0.000   5.106
   72        1.577   3.512   0.000   5.090
   73        1.578   3.538   0.000   5.116
   74        1.581   3.543   0.000   5.123
   75        1.578   3.545   0.000   5.123
   76        1.580   3.564   0.000   5.144
   77        1.579   3.556   0.000   5.135
   78        1.579   3.549   0.000   5.128
   79        1.578   3.544   0.000   5.122
   80        1.577   3.545   0.000   5.122
   81        1.575   3.525   0.000   5.100
   82        1.579   3.564   0.000   5.143
   83        1.575   3.534   0.000   5.108
   84        1.577   3.534   0.000   5.112
   85        1.581   3.585   0.000   5.166
   86        1.578   3.546   0.000   5.125
   87        1.577   3.540   0.000   5.117
   88        1.580   3.523   0.000   5.103
   89        1.576   3.512   0.000   5.088
   90        1.576   3.524   0.000   5.100
   91        1.580   3.543   0.000   5.123
   92        1.579   3.531   0.000   5.110
   93        1.579   3.570   0.000   5.149
   94        1.575   3.545   0.000   5.120
   95        1.579   3.559   0.000   5.139
   96        1.578   3.557   0.000   5.135
   97        1.577   3.556   0.000   5.133
   98        1.581   3.545   0.000   5.126
   99        1.577   3.526   0.000   5.102
  100        1.575   3.531   0.000   5.106
  101        1.580   3.583   0.000   5.163
  102        1.578   3.554   0.000   5.133
  103        1.576   3.514   0.000   5.090
  104        1.579   3.558   0.000   5.137
  105        1.585   3.599   0.000   5.184
  106        1.580   3.532   0.000   5.112
  107        1.576   3.487   0.000   5.063
--------------------------------------------------
tot        191.789 474.689  57.960 724.438



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.001  -0.003  -0.002
    2        0.000  -0.000   0.002   0.001
    3       -0.000  -0.001   0.002   0.001
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.001  -0.002  -0.006  -0.010
    7       -0.000  -0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9        0.000   0.000   0.000   0.000
   10       -0.001  -0.001  -0.017  -0.019
   11       -0.000   0.000  -0.001  -0.000
   12        0.000   0.000   0.001   0.001
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000   0.000   0.001   0.001
   19       -0.000   0.000   0.000   0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000   0.000   0.000
   24        0.000   0.000   0.001   0.001
   25        0.000   0.000  -0.000   0.000
   26        0.000   0.000  -0.000   0.000
   27        0.001   0.002   0.022   0.024
   28        0.000   0.000   0.000   0.000
   29        0.000  -0.000   0.000   0.001
   30       -0.000   0.000   0.003   0.002
   31       -0.000   0.000   0.000   0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.001   0.021   0.020
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.007   0.000   0.007
   37        0.000   0.009   0.000   0.010
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.001   0.000  -0.001
   40       -0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.009  -0.315   0.000  -0.324
   46        0.013   0.621   0.000   0.634
   47        0.000   0.000   0.000   0.000
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.001   0.000   0.001
   53        0.000   0.000   0.000   0.000
   54       -0.004  -0.091   0.000  -0.094
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.002   0.000   0.002
   58       -0.000  -0.000   0.000  -0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000   0.000   0.000   0.000
   63        0.002  -0.199   0.000  -0.197
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.003   0.000  -0.003
   66       -0.001  -0.008   0.000  -0.008
   67       -0.000   0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.009  -0.109   0.000  -0.118
   70        0.000   0.005   0.000   0.005
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.001   0.000  -0.001
   73       -0.000  -0.001   0.000  -0.001
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.001
   80        0.000   0.000   0.000   0.000
   81        0.000   0.002   0.000   0.002
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.001   0.000   0.001
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.002   0.000   0.002
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100       -0.000  -0.001   0.000  -0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.007  -0.084   0.025  -0.065
 
    CHARGE:  cpu time    0.1230: real time    0.1233
    FORLOC:  cpu time    0.0345: real time    0.0345
    FORHF :  cpu time  114.5017: real time  116.1703
    FORNL :  cpu time    0.8239: real time    0.8249
    STRESS:  cpu time    2.3751: real time    2.4432
    FORCOR:  cpu time    0.3427: real time    0.3508
    FORHAR:  cpu time    0.0440: real time    0.0442
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21207.31259-21598.83041-15516.55195   -83.01251   411.10143   193.58377
  Hartree  7366.31012  7158.68823 11182.55182   -62.85165   235.06372   149.93587
  E(xc)   -3307.27291 -3307.72175 -3307.21132    -0.01245     0.48128     0.15082
  Local    -446.18554   150.34837 -9902.57879   151.64229  -639.59415  -339.84507
  n-local -1025.33618 -1021.97450 -1019.64164     2.31588    -4.85299     2.62737
  augment  2317.28853  2314.40547  2305.91002    -1.79577     1.94921    -1.00479
  Kinetic 15807.85834 15799.51244 15753.65922   -12.53691    -2.66550   -13.49603
  Fock    -2682.10457 -2678.93070 -2674.11048     1.27825    -2.45654     0.66622
  -------------------------------------------------------------------------------------
  Total      -7.51157   -15.25962    -8.72989    -4.97287    -0.97355    -7.38182
  in kB      -9.80176   -19.91210   -11.39153    -6.48904    -1.27038    -9.63246
  external pressure =      -13.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.803E+01 0.217E+03 0.107E+03   0.893E+01 -.215E+03 -.107E+03   -.144E+00 0.134E+01 0.715E+00   0.394E-02 -.154E-01 -.962E-03
   -.815E+02 -.230E+03 0.122E+03   0.816E+02 0.224E+03 -.119E+03   -.142E+01 -.695E+00 0.148E+01   -.498E-03 -.122E-01 0.118E-02
   0.215E+03 0.331E+02 -.717E+02   -.207E+03 -.328E+02 0.723E+02   0.892E+00 0.327E+00 -.193E+00   -.123E-01 0.662E-02 -.306E-02
   0.376E+02 0.340E+02 0.781E+02   -.371E+02 -.327E+02 -.775E+02   -.462E+00 -.243E+00 0.894E-01   -.790E-02 -.774E-02 -.204E-02
   0.891E+02 -.147E+03 -.793E+02   -.879E+02 0.144E+03 0.778E+02   -.151E+00 -.110E+01 -.137E+01   -.580E-03 -.801E-03 -.135E-02
   -.210E+02 -.709E+02 0.427E+02   0.249E+02 0.715E+02 -.419E+02   0.103E+01 -.801E+00 0.118E+01   -.122E-02 0.875E-02 -.477E-02
   -.635E+02 0.103E+03 0.167E+02   0.626E+02 -.103E+03 -.178E+02   -.133E+01 0.125E+01 -.468E+00   0.418E-02 -.577E-02 -.154E-02
   -.425E+02 -.346E+02 0.934E+01   0.400E+02 0.332E+02 -.945E+01   -.747E+00 -.151E+00 -.240E-01   -.148E-02 -.321E-02 -.118E-02
   -.397E+02 0.277E+02 -.244E+03   0.398E+02 -.265E+02 0.240E+03   -.464E+00 0.135E+01 -.159E+01   0.683E-03 0.124E-01 -.114E-01
   -.288E+02 -.112E+03 -.159E+03   0.288E+02 0.110E+03 0.160E+03   -.448E+00 -.387E+01 0.288E+00   0.656E-02 -.224E-02 0.196E-01
   -.838E+02 0.554E+02 -.371E+02   0.835E+02 -.555E+02 0.366E+02   -.178E+01 0.478E+00 -.323E+00   0.177E-02 -.109E-01 -.209E-03
   0.741E+02 0.246E+02 -.333E+02   -.739E+02 -.250E+02 0.341E+02   -.797E+00 0.103E+01 0.410E+00   -.346E-02 0.740E-02 0.144E-02
   0.800E+01 -.394E+02 -.593E+02   -.844E+01 0.384E+02 0.571E+02   -.212E+01 -.433E+00 -.161E+00   -.110E-01 -.830E-03 0.318E-02
   0.967E+01 -.114E+02 -.740E+02   -.113E+02 0.124E+02 0.745E+02   -.955E+00 0.334E+00 -.108E+01   -.307E-02 -.634E-02 0.116E-02
   -.488E+02 0.967E+01 -.755E+02   0.486E+02 -.891E+01 0.753E+02   0.130E+00 0.304E+00 -.502E-01   0.274E-03 0.474E-02 -.165E-02
   0.158E+02 -.547E+02 -.299E+02   -.141E+02 0.521E+02 0.317E+02   0.756E+00 -.540E+00 0.920E+00   0.708E-02 0.156E-02 0.672E-03
   -.316E+02 -.157E+02 -.190E+02   0.315E+02 0.160E+02 0.175E+02   0.590E+00 -.549E+00 -.149E+00   0.144E-02 -.655E-02 0.561E-03
   0.381E+02 0.680E+01 0.519E+02   -.379E+02 -.582E+01 -.512E+02   0.654E+00 0.146E+00 0.173E+00   -.102E-02 0.657E-02 0.440E-03
   0.597E+02 0.282E+02 -.322E+02   -.597E+02 -.291E+02 0.315E+02   0.278E+00 0.445E+00 -.234E+00   -.432E-02 -.736E-04 0.423E-02
   0.745E+02 -.322E+02 -.257E+02   -.733E+02 0.325E+02 0.247E+02   0.359E+00 -.105E+01 -.132E+00   -.145E-02 -.663E-02 0.216E-03
   0.872E+02 0.245E+02 0.631E+02   -.879E+02 -.230E+02 -.623E+02   0.890E+00 0.702E+00 0.792E+00   -.271E-02 0.384E-02 0.181E-02
   0.365E+02 0.867E+01 -.488E+02   -.369E+02 -.101E+02 0.482E+02   0.158E+01 0.486E+00 -.680E-01   -.258E-02 0.420E-03 0.312E-02
   0.238E+02 -.739E+02 -.273E+02   -.218E+02 0.733E+02 0.266E+02   -.147E+00 -.142E+01 0.199E+00   -.168E-02 -.449E-02 0.123E-02
   -.138E+03 0.610E+01 0.249E+02   0.137E+03 -.566E+01 -.255E+02   -.103E+01 0.123E+01 -.197E+00   0.378E-02 0.584E-02 0.202E-02
   -.874E+02 -.279E+02 -.216E+02   0.868E+02 0.269E+02 0.212E+02   -.212E-01 0.192E+00 -.490E+00   0.711E-02 0.368E-03 0.456E-02
   -.702E+02 -.898E+02 -.455E+02   0.676E+02 0.885E+02 0.438E+02   0.675E+00 -.129E+01 -.710E+00   0.300E-02 -.683E-02 0.586E-03
   0.335E+02 0.225E+02 0.163E+03   -.373E+02 -.238E+02 -.158E+03   0.713E+00 -.107E+00 0.170E-02   -.393E-02 0.106E-01 -.657E-02
   0.199E+02 0.959E+02 0.394E+02   -.221E+02 -.952E+02 -.386E+02   0.936E+00 0.169E+01 0.236E+00   -.453E-02 -.812E-02 -.387E-02
   0.652E+02 -.179E+02 0.233E+02   -.635E+02 0.190E+02 -.230E+02   0.215E+01 0.117E+01 0.852E-01   0.853E-03 -.105E-02 0.250E-02
   0.549E+02 0.467E+02 0.775E+02   -.550E+02 -.466E+02 -.769E+02   0.121E+01 0.149E+01 0.509E+00   -.494E-02 0.492E-02 -.311E-04
   0.251E+02 0.901E+02 0.273E+02   -.248E+02 -.885E+02 -.273E+02   0.997E+00 0.119E+01 -.333E+00   -.196E-02 -.350E-02 -.164E-02
   0.102E+03 -.211E+02 0.949E+02   -.103E+03 0.212E+02 -.952E+02   0.154E+01 0.110E+01 0.156E+01   -.242E-02 -.143E-02 -.278E-04
   -.693E+02 -.480E+02 0.303E+02   0.728E+02 0.470E+02 -.332E+02   0.273E+01 -.109E+00 -.189E+01   0.106E-01 0.119E-01 0.423E-02
   -.289E+02 0.258E+02 -.425E+02   0.302E+02 -.275E+02 0.418E+02   0.523E+00 -.347E+00 -.173E+01   0.584E-02 -.745E-02 -.292E-02
   -.805E+02 -.220E+02 -.160E+01   0.801E+02 0.227E+02 0.977E+00   -.409E-01 0.103E+01 -.228E+00   0.155E-02 -.329E-02 0.244E-02
   0.114E+02 0.236E+02 -.685E+02   -.129E+02 -.263E+02 0.731E+02   0.116E+01 0.210E+01 -.512E+01   0.258E-02 0.107E-01 -.195E-03
   -.267E+02 0.800E+02 0.816E+02   0.291E+02 -.840E+02 -.899E+02   -.234E+01 0.399E+01 0.814E+01   0.218E-02 -.720E-02 0.834E-03
   -.353E+02 -.635E+02 0.341E+02   0.374E+02 0.647E+02 -.418E+02   -.190E+01 -.214E+00 0.877E+01   0.376E-03 -.232E-02 -.312E-02
   0.294E+02 0.223E+01 0.438E+02   -.292E+02 -.239E+01 -.498E+02   0.131E+00 -.678E+00 0.578E+01   -.521E-02 0.397E-02 0.116E-02
   0.437E+02 -.135E+02 0.851E+02   -.454E+02 0.163E+02 -.927E+02   0.165E+01 -.182E+01 0.694E+01   -.363E-02 -.405E-02 0.950E-03
   0.539E+02 -.515E+02 0.120E+03   -.570E+02 0.560E+02 -.130E+03   0.313E+01 -.416E+01 0.819E+01   -.605E-03 -.226E-03 -.198E-03
   -.873E+01 -.282E+02 0.491E+02   0.853E+01 0.285E+02 -.571E+02   -.114E+00 -.187E+00 0.790E+01   0.194E-02 0.413E-02 -.836E-03
   -.139E+02 0.482E+02 0.872E+02   0.137E+02 -.519E+02 -.939E+02   -.591E-02 0.342E+01 0.536E+01   0.219E-02 -.318E-02 0.217E-03
   0.580E+01 0.217E+02 0.827E+02   -.812E+01 -.215E+02 -.900E+02   0.213E+01 -.838E+00 0.687E+01   -.170E-03 -.963E-03 -.251E-03
   0.297E+02 0.717E+02 -.180E+02   -.501E+02 -.791E+02 0.200E+02   0.212E+02 0.740E+01 -.663E+00   0.190E-01 0.511E-02 -.740E-02
   0.440E+01 -.157E+02 -.985E+02   -.133E+02 0.909E+01 0.113E+03   0.767E+01 0.858E+01 -.135E+02   0.433E-02 0.262E-01 -.103E-01
   0.924E+01 -.135E+02 -.700E+02   -.115E+02 0.143E+02 0.753E+02   0.216E+01 -.279E+00 -.452E+01   0.814E-03 -.576E-02 -.348E-03
   0.265E+00 0.427E+02 -.152E+03   0.905E+01 -.481E+02 0.160E+03   -.961E+01 0.460E+01 -.673E+01   -.280E-02 0.379E-02 -.503E-03
   0.581E+02 0.254E+02 -.675E+02   -.601E+02 -.242E+02 0.738E+02   0.179E+01 -.107E+01 -.652E+01   -.801E-02 -.293E-03 -.164E-02
   -.311E+02 0.724E+01 -.570E+02   0.380E+02 -.883E+01 0.638E+02   -.688E+01 0.797E+00 -.724E+01   -.151E-02 -.337E-02 -.556E-03
   -.483E+02 -.120E+02 -.114E+03   0.519E+02 0.119E+02 0.122E+03   -.357E+01 -.426E-01 -.629E+01   -.114E-02 0.148E-02 -.153E-02
   -.949E+02 -.423E+01 -.131E+03   0.105E+03 0.547E+01 0.141E+03   -.974E+01 -.119E+01 -.857E+01   0.657E-02 0.174E-02 -.202E-02
   -.251E+02 0.906E+00 -.473E+02   0.242E+02 -.116E+00 0.522E+02   0.135E+01 -.144E+01 -.492E+01   0.486E-03 -.331E-02 -.498E-03
   -.892E+02 -.320E+02 0.487E+02   0.951E+02 0.349E+02 -.555E+02   -.398E+01 -.272E+01 0.876E+01   0.399E-02 0.101E-01 -.248E-02
   -.325E+02 0.316E+02 -.992E+02   0.368E+02 -.305E+02 0.110E+03   -.410E+01 -.137E+01 -.933E+01   0.121E-02 -.575E-02 -.170E-02
   -.307E+01 -.475E+02 -.102E+03   0.355E+01 0.496E+02 0.112E+03   -.178E+01 -.223E+01 -.854E+01   0.111E-02 -.250E-02 0.198E-02
   0.768E+01 0.185E+02 -.689E+02   -.347E+01 -.177E+02 0.796E+02   -.458E+01 -.928E+00 -.109E+02   -.382E-02 0.299E-02 -.128E-02
   0.889E+01 0.256E+02 -.841E+02   -.562E+01 -.254E+02 0.899E+02   -.428E+01 -.381E+00 -.412E+01   -.293E-02 -.262E-02 -.157E-02
   -.848E+02 -.137E+02 -.454E+02   0.934E+02 0.107E+02 0.498E+02   -.600E+01 0.304E+01 -.442E+01   -.114E-02 -.562E-03 0.833E-04
   -.265E+02 -.626E+01 -.860E+02   0.311E+02 0.546E+01 0.930E+02   -.562E+01 0.914E+00 -.489E+01   0.185E-03 0.329E-02 0.117E-02
   -.630E+02 0.406E+02 -.714E+02   0.675E+02 -.430E+02 0.793E+02   -.325E+01 0.236E+01 -.747E+01   0.169E-02 -.208E-02 -.944E-03
   -.427E+02 0.281E+02 -.557E+02   0.458E+02 -.341E+02 0.602E+02   -.185E+01 0.575E+01 -.388E+01   -.148E-03 -.164E-02 0.925E-04
   -.758E+02 -.188E+02 0.733E+02   0.861E+02 0.337E+02 -.798E+02   -.103E+02 -.164E+02 0.416E+01   0.639E-02 0.278E-01 -.330E-02
   0.321E+02 0.421E+02 0.134E+03   -.327E+02 -.432E+02 -.141E+03   0.139E+01 0.106E+01 0.650E+01   -.222E-02 -.909E-02 -.231E-02
   0.644E+02 0.138E+02 0.997E+02   -.682E+02 -.222E+02 -.105E+03   0.207E+01 0.857E+01 0.446E+01   0.156E-02 -.352E-02 0.536E-03
   0.113E+01 -.241E+02 0.637E+02   0.242E+01 0.236E+02 -.676E+02   -.419E+01 0.904E+00 0.360E+01   -.312E-02 0.307E-02 -.910E-03
   0.274E+02 0.371E+02 0.132E+03   -.325E+02 -.344E+02 -.139E+03   0.538E+01 -.324E+01 0.519E+01   -.135E-02 -.218E-02 -.946E-03
   0.147E+02 -.408E+02 0.276E+02   -.152E+02 0.417E+02 -.292E+02   0.220E+01 -.535E+00 0.199E+01   -.137E-02 -.708E-03 -.634E-03
   -.192E+03 0.235E+02 0.171E+03   0.208E+03 -.253E+02 -.184E+03   -.161E+02 0.148E+01 0.108E+02   0.149E-03 0.183E-01 -.981E-03
   0.977E+01 0.593E+02 0.162E+03   -.137E+02 -.614E+02 -.173E+03   0.268E+01 0.188E+01 0.857E+01   0.321E-02 -.674E-02 -.157E-02
   0.986E+01 -.567E+02 0.133E+03   -.155E+02 0.590E+02 -.142E+03   0.480E+01 -.194E+01 0.676E+01   -.214E-03 -.303E-02 0.110E-03
   0.361E+02 -.360E+02 0.899E+02   -.410E+02 0.371E+02 -.947E+02   0.492E+01 -.816E+00 0.503E+01   0.998E-03 0.412E-02 0.719E-03
   0.703E+02 0.215E+02 0.136E+03   -.782E+02 -.201E+02 -.144E+03   0.790E+01 -.130E+01 0.618E+01   -.279E-02 -.129E-04 -.331E-02
   0.352E+02 -.112E+03 0.101E+03   -.367E+02 0.120E+03 -.109E+03   0.125E+01 -.593E+01 0.671E+01   -.918E-03 -.379E-02 -.137E-03
   0.655E+02 -.554E+02 0.140E+03   -.696E+02 0.597E+02 -.148E+03   0.399E+01 -.330E+01 0.662E+01   -.198E-02 0.156E-02 0.403E-03
   0.304E+02 -.322E+02 0.142E+03   -.337E+02 0.373E+02 -.149E+03   0.320E+01 -.371E+01 0.504E+01   -.175E-02 0.637E-03 0.326E-03
   0.633E+01 -.514E+02 0.110E+03   -.415E+01 0.552E+02 -.117E+03   -.247E+01 -.297E+01 0.680E+01   -.807E-03 -.234E-02 -.656E-04
   -.407E+02 -.579E+02 0.107E+03   0.402E+02 0.637E+02 -.114E+03   0.530E+00 -.529E+01 0.629E+01   0.169E-02 0.251E-02 0.218E-02
   0.613E+01 0.542E+02 0.141E+03   -.110E+02 -.582E+02 -.150E+03   0.483E+01 0.328E+01 0.723E+01   0.473E-02 0.578E-03 -.943E-03
   -.664E+02 0.459E+00 0.963E+02   0.713E+02 -.733E+00 -.105E+03   -.462E+01 -.323E+00 0.861E+01   0.159E-02 -.380E-02 -.454E-04
   0.108E+02 -.129E+01 -.428E+02   -.110E+02 0.360E+01 0.478E+02   0.229E+00 -.198E+01 -.510E+01   -.150E-02 0.409E-02 0.100E-02
   0.237E+02 0.230E+02 -.117E+03   -.234E+02 -.246E+02 0.122E+03   -.300E+00 0.155E+01 -.428E+01   -.177E-02 -.353E-02 0.477E-03
   0.176E+02 0.171E+02 -.101E+03   -.158E+02 -.212E+02 0.109E+03   -.204E+01 0.357E+01 -.758E+01   -.293E-03 -.396E-03 0.407E-03
   0.575E+02 -.436E+02 -.757E+02   -.617E+02 0.478E+02 0.835E+02   0.408E+01 -.303E+01 -.758E+01   -.181E-02 0.255E-02 0.105E-02
   0.471E+02 0.408E+02 -.918E+02   -.510E+02 -.436E+02 0.966E+02   0.346E+01 0.169E+01 -.373E+01   -.999E-03 -.211E-02 0.540E-03
   -.141E+02 0.297E+02 -.133E+03   0.187E+02 -.322E+02 0.144E+03   -.441E+01 0.143E+01 -.105E+02   -.989E-03 -.464E-03 0.331E-03
   -.344E+02 -.485E+02 -.583E+02   0.335E+02 0.528E+02 0.629E+02   0.995E+00 -.328E+01 -.373E+01   0.354E-02 0.399E-02 0.156E-02
   -.191E+02 0.761E+02 -.908E+02   0.161E+02 -.805E+02 0.979E+02   0.319E+01 0.247E+01 -.725E+01   0.248E-02 -.335E-02 0.822E-03
   0.341E+02 0.964E+00 -.810E+02   -.432E+02 -.610E+00 0.873E+02   0.892E+01 -.343E+00 -.628E+01   0.133E-02 -.681E-03 0.443E-03
   0.602E+02 -.141E+02 -.137E+03   -.637E+02 0.167E+02 0.146E+03   0.277E+01 -.279E+01 -.832E+01   0.782E-03 0.615E-02 -.168E-02
   0.125E+03 0.149E+02 -.118E+03   -.132E+03 -.181E+02 0.123E+03   0.521E+01 0.321E+01 -.413E+01   -.463E-02 -.472E-03 0.673E-02
   0.884E+02 -.348E+02 -.118E+03   -.945E+02 0.404E+02 0.125E+03   0.432E+01 -.572E+01 -.630E+01   -.937E-04 -.399E-02 0.948E-04
   0.532E+02 0.253E+02 -.141E+03   -.554E+02 -.274E+02 0.151E+03   0.121E+01 0.182E+01 -.778E+01   -.154E-02 0.220E-02 0.204E-03
   0.120E+02 -.835E+01 -.140E+03   -.131E+02 0.751E+01 0.149E+03   0.110E+01 0.109E+01 -.749E+01   -.164E-02 0.323E-03 0.705E-03
   -.835E+01 0.126E+02 -.133E+03   0.987E+01 -.144E+02 0.143E+03   -.117E+01 0.181E+01 -.895E+01   -.900E-03 -.272E-02 0.556E-03
   -.703E+02 0.441E+02 -.136E+03   0.714E+02 -.492E+02 0.143E+03   -.228E+00 0.478E+01 -.593E+01   0.129E-02 0.364E-02 -.150E-02
   -.807E+02 -.595E+01 -.125E+03   0.834E+02 0.309E+01 0.130E+03   -.957E+00 0.315E+01 -.430E+01   0.561E-02 0.215E-03 0.430E-02
   0.271E+01 0.676E+01 -.746E+02   -.485E+01 -.752E+01 0.795E+02   0.182E+01 0.957E+00 -.509E+01   0.105E-02 -.460E-02 0.144E-03
   -.443E+01 0.404E+02 0.152E+03   0.309E+01 -.440E+02 -.165E+03   0.107E+01 0.345E+01 0.117E+02   0.122E-02 0.380E-02 0.489E-03
   0.933E+01 0.969E+01 0.517E+02   -.102E+02 -.139E+02 -.567E+02   -.343E-01 0.439E+01 0.485E+01   0.128E-02 0.293E-03 0.315E-02
   -.178E+02 0.148E+02 0.792E+02   0.197E+02 -.176E+02 -.849E+02   -.203E+01 0.280E+01 0.458E+01   0.824E-03 -.397E-02 0.196E-04
   0.230E+02 0.298E+02 0.113E+03   -.204E+02 -.317E+02 -.121E+03   -.303E+01 0.156E+01 0.690E+01   -.171E-02 0.255E-02 0.663E-03
   -.661E+01 0.250E+02 0.755E+02   0.972E+01 -.271E+02 -.836E+02   -.229E+01 0.201E+01 0.867E+01   -.341E-02 -.128E-04 0.191E-02
   0.398E+01 -.307E+02 0.977E+02   -.295E+01 0.320E+02 -.107E+03   -.612E-01 -.105E+01 0.835E+01   -.174E-02 -.250E-02 0.636E-03
   -.264E+02 -.543E+02 0.962E+02   0.265E+02 0.599E+02 -.102E+03   0.535E+00 -.514E+01 0.412E+01   0.571E-03 0.233E-02 0.890E-03
   -.557E+02 0.147E+02 0.575E+02   0.597E+02 -.185E+02 -.629E+02   -.325E+01 0.390E+01 0.533E+01   0.202E-02 0.774E-03 0.183E-02
   -.377E+02 0.409E+02 0.752E+02   0.401E+02 -.463E+02 -.850E+02   -.249E+01 0.564E+01 0.104E+02   0.918E-03 -.282E-02 0.570E-03
 -----------------------------------------------------------------------------------------------
   0.980E+01 -.308E+02 -.168E+02   0.647E-12 0.199E-12 -.114E-11   0.338E+01 0.274E+02 0.740E+01   0.671E-02 0.234E-01 -.347E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00696      5.75977      2.47115         0.293448     -0.799013     -0.254130
     -0.00642      9.44016      2.38902         0.838465     -1.217740      0.954314
      3.86596      1.95291      2.38110         3.079963     -0.645432      0.637262
      3.74457      5.67717      2.34059         0.558805      1.195356      0.077866
      3.78448      9.42768      2.34686         0.347525     -0.518286      0.380590
      7.59716      1.83779      2.37025         2.943504      1.214867     -0.557947
      7.51536      5.79120      2.45000         0.124559     -0.702363     -0.118817
      7.44882      9.49235      2.37551        -1.070228     -0.413714     -0.102502
     11.28564      0.01809      9.41774         0.224235      0.164781     -0.720139
     11.25813      3.52390      0.04003         0.178077      0.224467      0.304587
     11.28649      7.51692      0.03529         1.103957     -0.595364      0.244277
      3.77957      0.19259      9.56490         0.439527     -0.960332      0.185880
      3.69607      3.84263      9.51949         0.410597     -0.123504     -1.229111
      3.81723      7.60772     -0.06636        -0.755779      0.549470      1.417431
      7.56397      0.00761      0.00610        -0.243042      0.264240     -0.048414
      7.54256      3.79262      0.05069         0.259588     -0.957281      0.339628
      7.61473      7.51693      9.52027        -0.507342      0.561262     -0.614329
      1.97265     11.28402      7.19046        -0.253404      0.470498     -0.004136
      1.86850      3.70953      7.08619         0.118444     -0.799865     -0.058363
      1.91983      7.41502      7.18507         0.555049      0.655010     -0.622208
      5.74523      0.02348      7.24820        -1.025630      0.423622     -0.337230
      5.71028      3.84882      7.22831        -0.653127     -1.301963      0.043113
      5.67808      7.46922      7.22652         1.463532      0.735080     -0.595787
      9.33135      0.06859      7.15765         0.711221     -0.043030     -0.095626
      9.44845      3.84122      7.15085         0.086083     -0.416108     -0.132276
      9.61367      7.62367      7.12909        -1.968056      0.059182     -0.168265
      1.84982      1.89722      4.61694        -3.039922     -0.470535      2.013806
      2.09659      5.64679      4.74333        -1.824514     -0.365013      0.694165
      1.96686      9.48325      4.79238         0.596303     -0.490518      0.109521
      5.78753      1.95194      4.86495        -0.976891     -0.699820     -0.126805
      5.73501      5.71831      4.79478        -0.035968     -0.016726      0.424496
      5.81725      9.47768      4.98123        -1.828161     -0.344239     -1.261414
      9.49123      1.95505      4.68577         2.071759      0.052295     -1.121873
      9.48771      5.76972      4.78387         0.841626     -0.724862      1.137375
      9.45044      9.53560      4.75282         0.250684      0.082365      0.151799
     11.21481      1.80309      0.09860        -0.099359     -0.292520     -1.327785
      0.07489      5.56430      0.47191        -0.323607      0.595753      1.113687
      0.05938      9.41912      0.28711        -0.063370      0.977608      2.348691
      3.78341      2.03765      0.38679         0.298522     -0.952996      0.595543
      3.68670      5.66555      0.40277         0.148044      0.713087      0.313914
      3.69242      9.46333      0.49805         0.473047     -0.232968     -0.962603
      7.52968      1.89358      0.27920        -0.330076      0.161231      1.070700
      7.54493      5.72472      0.53704        -0.172819      0.234092     -0.542537
      7.45738      9.41335      0.36215         0.128093     -0.801854      0.551160
      0.13788      0.67132      2.19880         4.054415      1.174607      1.154929
     -0.01323      3.24882      2.06971        -0.122520      3.385985     -1.355882
     11.22977      7.57439      2.02391         0.188900      0.490955      0.153238
      4.09665      0.13273      1.85445        -1.721961     -0.186335      0.891428
      3.67626      3.78838      2.17659         0.056670     -0.019493     -1.265444
      4.03844      7.57082      2.12493        -0.918684     -0.704307     -1.560111
      7.63848     -0.00264      1.91970        -0.510067     -0.178502      0.370644
      7.90301      3.79735      1.92687        -1.583405     -0.105602      0.008480
      7.51734      7.63878      2.14212         0.637304     -0.904917     -0.836151
     11.19574      2.07429      4.31662         1.382059     -0.119685      3.210768
      0.05650      5.76255      4.42155        -0.376016     -0.482249     -0.384422
      0.09223      9.54385      4.27652        -1.616155     -0.469727     -0.378545
      3.74538      1.95594      4.38258        -1.036944     -0.212616     -1.907518
      3.90296      5.66629      4.26652        -1.672221     -0.295128      1.037258
      3.72182      9.36237      4.58544         1.814732      0.475880     -0.719579
      7.55963      1.88832      4.26999        -1.823008      0.247432      1.488329
      7.53754      5.67367      4.48139         0.757802      0.291009     -0.745150
      7.54423      9.31230      4.34098         0.967789      0.677375     -0.022790
      1.22400      1.74955      2.52378        -1.716375     -4.011965     -1.805135
      1.85936      5.66690      2.79018         1.110802      0.157227     -0.197107
      1.98942      9.14255      2.77402        -1.446198      1.423237     -0.092888
      5.69475      1.93057      2.76535        -1.329540      0.513923      0.213775
      5.69131      5.76759      2.85143         1.091676     -1.062861     -1.053696
      5.58695      9.52180      2.80110         2.136053      0.284929      0.775383
      9.43134      1.71636      2.82801        -2.652105     -0.105962     -0.412282
      9.49797      5.70483      2.94609        -0.871079      0.027959     -1.248363
      9.50073      9.58527      2.80285        -0.112046      0.051675     -0.665190
      1.75608      0.02215      4.91045         0.750217      0.123259      0.970571
      1.68728      3.75459      5.13971         1.130395     -0.069931     -0.162481
      1.92901      7.37979      5.23031        -0.146188      1.887877      0.103777
      5.64496     -0.02384      5.22761         0.415754      0.568493     -0.245162
      5.64204      3.71879      5.31476         0.384795      0.925928     -1.320692
      5.79689      7.52762      5.24600        -0.657863      0.425642      0.029991
      9.40024     -0.00936      5.17800         0.158524     -0.200150      0.226784
      9.28862      3.93674      5.28218         0.699914     -0.213836     -0.546469
      9.70040      7.67626      5.16664        -0.383468     -0.667950      1.051322
      1.90920      1.77153      6.68302         0.081900      0.044883     -0.854330
      1.96748      5.58809      6.72443        -0.033125      0.205651      0.888063
      1.98217      9.43185      6.74188        -0.557977     -0.038982     -0.277250
      5.59827      1.83459      6.84567         0.461534      0.804852     -0.834215
      5.55630      5.70072      6.75277         0.027831     -0.952016      0.513369
      5.91838      9.45980      6.85614        -0.471551     -0.907350     -0.148979
      9.37580      1.85790      6.72758         0.237062      0.567853      0.363939
      9.44322      5.81984      6.97110         0.638817     -1.620034     -1.266275
      9.10136      9.45546      6.84247         1.173770     -0.049692     -0.852264
      1.93331      0.15997      9.26293        -0.300144     -0.565714     -1.187568
      1.97753      3.62479      9.11448        -2.011290      0.445741      0.085192
      2.01228      7.70306      9.16669        -1.203167     -1.011598     -0.002535
      5.70576     11.30850      9.13205        -0.863249     -0.016042      0.826151
      5.64381      3.82510      9.17504         0.102807      0.409438     -0.091510
      5.68421      7.46126      9.14889         0.183604      0.274946     -0.170152
      9.39049     11.15669      9.15601         0.915881      0.364702     -0.052083
      9.32041      3.67369      9.07812         1.631509      0.762885      0.581745
      9.47647      7.52434      9.34753        -0.046531      0.342158     -0.991045
      0.02398     11.17735      7.56714        -0.126358      0.344442      0.285379
      0.03067      3.59373      7.52590        -0.947016      0.839988      0.634749
      0.07999      7.44946      7.70008        -0.437279      0.476483     -0.506360
      3.81927     11.28367      7.61695        -0.823867     -0.073407     -0.051928
      3.73301      3.72442      7.39158         0.501021      0.251117      1.820594
      3.76648      7.54350      7.54900         0.985611      0.086635      0.331819
      7.53805      0.20615      7.65886         0.713040     -0.260827     -0.857992
      7.51184      3.71651      7.45120         0.225106      0.679376      0.748009
      7.61426      7.31804      7.49208        -0.473256      1.024114      2.196351
 -----------------------------------------------------------------------------------
    total drift:                               -0.155982      0.014632     -0.078558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1162.39160498 eV

  energy  without entropy=    -1162.39160498  energy(sigma->0) =    -1162.39160498
 
 d Force = 0.1059561E+02[ 0.650E+01, 0.147E+02]  d Energy = 0.1046648E+02 0.129E+00
 d Force = 0.1128690E+03[ 0.264E+02, 0.199E+03]  d Ewald  = 0.1123364E+03 0.533E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7612: real time    2.8124


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:  -10.466480  1 .order  -10.595611  -14.688862   -6.502360
  (g-gl).g = 0.161E+02      g.g   = 0.147E+02  gl.gl    = 0.965E+02
 g(Force)  = 0.147E+02   g(Stress)= 0.000E+00 ortho     =-0.145E+01
 gamma     =   0.16710
 trial     =   1.01823
 opt step  =   2.01317  (harmonic =   1.82699) maximal distance =0.23212729
 next E    = -1165.447914   (d E  = -13.52279)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0391: real time    0.0522
    FEWALD:  cpu time    0.0032: real time    0.0033

 real space projection operators:
  total allocation   :      26267.69 KBytes
  max/ min on nodes  :       2210.19       2174.62

    ORTHCH:  cpu time    0.3404: real time    0.3563
     LOOP+:  cpu time 1350.0186: real time 1368.0858


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3237
    SETDIJ:  cpu time    2.4336: real time    2.4420
     EDDAV:  cpu time   57.0323: real time   58.4471
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2094: real time    0.2097
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.9947: real time   61.4248

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2929129E+02  (-0.1230001E+03)
 number of electron     852.0000026 magnetization      -0.0000000
 augmentation part      164.6387636 magnetization      -0.0169196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25745.89750547
  -exchange      EXHF   =      2647.84453618
  -V(xc)+E(xc)   XCENC  =      3211.52075223
  PAW double counting   =    103511.78465225  -102559.88112440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13461.29738901
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1133.10030452 eV

  energy without entropy =    -1133.10030452  energy(sigma->0) =    -1133.10030452
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3181
    SETDIJ:  cpu time    2.4408: real time    2.4414
     EDDAV:  cpu time   58.4369: real time   59.2082
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1237: real time    0.1241
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.3212: real time   62.0944

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.2955695E+02  (-0.1702318E+02)
 number of electron     852.0000021 magnetization       0.0000000
 augmentation part      164.2561813 magnetization      -0.0207363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25721.84096738
  -exchange      EXHF   =      2648.52067809
  -V(xc)+E(xc)   XCENC  =      3210.12062852
  PAW double counting   =    103868.72690125  -102916.14909245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.86117960
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1162.65725789 eV

  energy without entropy =    -1162.65725789  energy(sigma->0) =    -1162.65725789
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3210
    SETDIJ:  cpu time    2.4282: real time    2.4392
     EDDAV:  cpu time   60.9316: real time   61.7368
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1221: real time    0.1221
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.8034: real time   64.6214

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2359840E+01  (-0.1754484E+01)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.4054832 magnetization      -0.0214087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25738.72889379
  -exchange      EXHF   =      2656.17319530
  -V(xc)+E(xc)   XCENC  =      3211.18292177
  PAW double counting   =    104029.87232761  -103076.10189631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13510.24052590
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1165.01709762 eV

  energy without entropy =    -1165.01709762  energy(sigma->0) =    -1165.01709762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3249: real time    0.3257
    SETDIJ:  cpu time    2.4461: real time    2.4466
     EDDAV:  cpu time   57.7478: real time   59.0796
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6435: real time   61.9771

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.6320379E-01  (-0.1296714E+00)
 number of electron     852.0000016 magnetization       0.0000000
 augmentation part      164.2172767 magnetization      -0.0229159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25750.06428105
  -exchange      EXHF   =      2655.49875615
  -V(xc)+E(xc)   XCENC  =      3211.74457431
  PAW double counting   =    104027.99120949  -103074.94770023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13498.00222618
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.95389383 eV

  energy without entropy =    -1164.95389383  energy(sigma->0) =    -1164.95389383
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3205
    SETDIJ:  cpu time    2.4379: real time    2.4446
     EDDAV:  cpu time   58.9328: real time   59.7429
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1217
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8113: real time   62.6323

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.2822600E-01  (-0.2200761E-01)
 number of electron     852.0000015 magnetization      -0.0000000
 augmentation part      164.1108257 magnetization      -0.0245803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25755.50629504
  -exchange      EXHF   =      2654.38776142
  -V(xc)+E(xc)   XCENC  =      3211.89114212
  PAW double counting   =    104030.66324890  -103076.40544797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.78185096
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92566783 eV

  energy without entropy =    -1164.92566783  energy(sigma->0) =    -1164.92566783
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3262
    SETDIJ:  cpu time    2.4221: real time    2.4376
     EDDAV:  cpu time   58.8352: real time   60.6439
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1210
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7010: real time   63.5309

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.4947669E-02  (-0.6703430E-02)
 number of electron     852.0000014 magnetization      -0.0000000
 augmentation part      164.1200454 magnetization      -0.0250007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25756.84337395
  -exchange      EXHF   =      2654.49409488
  -V(xc)+E(xc)   XCENC  =      3211.94043358
  PAW double counting   =    104055.07350428  -103099.83289066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.57826198
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92072016 eV

  energy without entropy =    -1164.92072016  energy(sigma->0) =    -1164.92072016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3149: real time    0.3218
    SETDIJ:  cpu time    2.4293: real time    2.4384
     EDDAV:  cpu time   59.6740: real time   60.5198
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1222
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.5421: real time   63.4046

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.9877782E-04  (-0.1944126E-02)
 number of electron     852.0000014 magnetization      -0.0000000
 augmentation part      164.1315449 magnetization      -0.0251875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.26653037
  -exchange      EXHF   =      2654.56689020
  -V(xc)+E(xc)   XCENC  =      3211.97044064
  PAW double counting   =    104065.05144554  -103109.39017289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.67846819
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92062138 eV

  energy without entropy =    -1164.92062138  energy(sigma->0) =    -1164.92062138
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3196: real time    0.3218
    SETDIJ:  cpu time    2.4266: real time    2.4445
     EDDAV:  cpu time   58.5046: real time   59.9691
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1242: real time    0.1248
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.3776: real time   62.8627

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1812752E-03  (-0.3567226E-03)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1355111 magnetization      -0.0254227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.50035284
  -exchange      EXHF   =      2654.51387948
  -V(xc)+E(xc)   XCENC  =      3211.98082430
  PAW double counting   =    104068.90459305  -103113.03605233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.60910545
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92044011 eV

  energy without entropy =    -1164.92044011  energy(sigma->0) =    -1164.92044011
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3250
    SETDIJ:  cpu time    2.4669: real time    2.4738
     EDDAV:  cpu time   58.8741: real time   60.2208
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1253
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7894: real time   63.1471

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) :-0.1646708E-03  (-0.1453801E-03)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1388398 magnetization      -0.0256129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.53099542
  -exchange      EXHF   =      2654.49732494
  -V(xc)+E(xc)   XCENC  =      3211.98213625
  PAW double counting   =    104072.02133425  -103116.06019739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.65598111
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92060478 eV

  energy without entropy =    -1164.92060478  energy(sigma->0) =    -1164.92060478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3268
    SETDIJ:  cpu time    2.4259: real time    2.4422
     EDDAV:  cpu time   59.9530: real time   60.6700
       DOS:  cpu time    0.0012: real time    0.0011
    CHARGE:  cpu time    0.1207: real time    0.1242
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.8238: real time   63.5660

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) :-0.1389662E-03  (-0.6255664E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1410202 magnetization      -0.0256715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.50756656
  -exchange      EXHF   =      2654.50021840
  -V(xc)+E(xc)   XCENC  =      3211.98264477
  PAW double counting   =    104073.37835380  -103117.39413387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.70603398
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92074375 eV

  energy without entropy =    -1164.92074375  energy(sigma->0) =    -1164.92074375
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3197: real time    0.3212
    SETDIJ:  cpu time    2.4303: real time    2.4535
     EDDAV:  cpu time   58.3271: real time   59.5368
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1208: real time    0.1212
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2003: real time   62.4350

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.1329177E-03  (-0.3798773E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1418411 magnetization      -0.0256847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.47312070
  -exchange      EXHF   =      2654.49818245
  -V(xc)+E(xc)   XCENC  =      3211.98223741
  PAW double counting   =    104073.87833580  -103117.89717164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.73511366
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92087666 eV

  energy without entropy =    -1164.92087666  energy(sigma->0) =    -1164.92087666
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3153: real time    0.3203
    SETDIJ:  cpu time    2.3969: real time    2.4375
     EDDAV:  cpu time   59.0273: real time   60.2588
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1180: real time    0.1179
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8598: real time   63.1369

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1006203E-03  (-0.2445715E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1422679 magnetization      -0.0256985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.44413279
  -exchange      EXHF   =      2654.49643410
  -V(xc)+E(xc)   XCENC  =      3211.98162581
  PAW double counting   =    104074.08055363  -103118.10714300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.75408873
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92097728 eV

  energy without entropy =    -1164.92097728  energy(sigma->0) =    -1164.92097728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3178
    SETDIJ:  cpu time    2.4251: real time    2.4345
     EDDAV:  cpu time   59.8193: real time   60.5397
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1180
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6820: real time   63.4124

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.7634083E-04  (-0.1809855E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1425447 magnetization      -0.0257142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.41648904
  -exchange      EXHF   =      2654.49561109
  -V(xc)+E(xc)   XCENC  =      3211.98099944
  PAW double counting   =    104074.17200394  -103118.20652255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.77243020
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92105363 eV

  energy without entropy =    -1164.92105363  energy(sigma->0) =    -1164.92105363
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3208
    SETDIJ:  cpu time    2.4699: real time    2.4723
     EDDAV:  cpu time   58.2300: real time   58.7562
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1214
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.1431: real time   61.6731

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.5721919E-04  (-0.1359269E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1426891 magnetization      -0.0257342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.39387888
  -exchange      EXHF   =      2654.49507230
  -V(xc)+E(xc)   XCENC  =      3211.98053930
  PAW double counting   =    104074.18174270  -103118.22287827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.78748169
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92111084 eV

  energy without entropy =    -1164.92111084  energy(sigma->0) =    -1164.92111084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3183
    SETDIJ:  cpu time    2.4258: real time    2.4361
     EDDAV:  cpu time   58.6561: real time   59.3354
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1267: real time    0.1274
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5272: real time   62.2195

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.4349314E-04  (-0.1046714E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1427917 magnetization      -0.0257457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.37481634
  -exchange      EXHF   =      2654.49449027
  -V(xc)+E(xc)   XCENC  =      3211.98014221
  PAW double counting   =    104074.16766896  -103118.21353236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.80088077
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92115434 eV

  energy without entropy =    -1164.92115434  energy(sigma->0) =    -1164.92115434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3241
    SETDIJ:  cpu time    2.4185: real time    2.4432
     EDDAV:  cpu time   59.1194: real time   59.8052
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1266: real time    0.1288
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.9876: real time   62.7036

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3367433E-04  (-0.8268374E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1428642 magnetization      -0.0257612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.35843154
  -exchange      EXHF   =      2654.49403701
  -V(xc)+E(xc)   XCENC  =      3211.97979916
  PAW double counting   =    104074.14929981  -103118.19859711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.81306904
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92118801 eV

  energy without entropy =    -1164.92118801  energy(sigma->0) =    -1164.92118801
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3221
    SETDIJ:  cpu time    2.4514: real time    2.4534
     EDDAV:  cpu time   58.2563: real time   58.7060
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1217
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.1512: real time   61.6056

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2655839E-04  (-0.6541659E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1429272 magnetization      -0.0257800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.34422894
  -exchange      EXHF   =      2654.49365220
  -V(xc)+E(xc)   XCENC  =      3211.97951154
  PAW double counting   =    104074.13051437  -103118.18222678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.82421066
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92121457 eV

  energy without entropy =    -1164.92121457  energy(sigma->0) =    -1164.92121457
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3214
    SETDIJ:  cpu time    2.4381: real time    2.4676
     EDDAV:  cpu time   57.9674: real time   58.4730
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1296: real time    0.1307
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.8543: real time   61.3950

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2124165E-04  (-0.5277783E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1429755 magnetization      -0.0257886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.33168625
  -exchange      EXHF   =      2654.49327517
  -V(xc)+E(xc)   XCENC  =      3211.97926429
  PAW double counting   =    104074.11205812  -103118.16555105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.83436979
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92123581 eV

  energy without entropy =    -1164.92123581  energy(sigma->0) =    -1164.92123581
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3239
    SETDIJ:  cpu time    2.4391: real time    2.4409
     EDDAV:  cpu time   58.5856: real time   59.1510
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1236: real time    0.1236
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4738: real time   62.0419

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1718913E-04  (-0.4278655E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1430228 magnetization      -0.0258028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.32051060
  -exchange      EXHF   =      2654.49293932
  -V(xc)+E(xc)   XCENC  =      3211.97904677
  PAW double counting   =    104074.09619225  -103118.15096732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.84372711
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92125300 eV

  energy without entropy =    -1164.92125300  energy(sigma->0) =    -1164.92125300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3245: real time    0.3250
    SETDIJ:  cpu time    2.4478: real time    2.4491
     EDDAV:  cpu time   57.5539: real time   58.0855
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1280: real time    0.1290
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4563: real time   60.9908

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1402706E-04  (-0.3517649E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1430634 magnetization      -0.0258061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.31040686
  -exchange      EXHF   =      2654.49262521
  -V(xc)+E(xc)   XCENC  =      3211.97885010
  PAW double counting   =    104074.08201026  -103118.13780980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.85230964
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92126703 eV

  energy without entropy =    -1164.92126703  energy(sigma->0) =    -1164.92126703
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3277
    SETDIJ:  cpu time    2.4444: real time    2.4626
     EDDAV:  cpu time   57.9409: real time   58.5966
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1163: real time    0.1166
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8240: real time   61.5058

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1153334E-04  (-0.2883841E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1430929 magnetization      -0.0258162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.30128630
  -exchange      EXHF   =      2654.49233380
  -V(xc)+E(xc)   XCENC  =      3211.97867316
  PAW double counting   =    104074.07023999  -103118.12684339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.86016951
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92127856 eV

  energy without entropy =    -1164.92127856  energy(sigma->0) =    -1164.92127856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3178
    SETDIJ:  cpu time    2.4455: real time    2.4462
     EDDAV:  cpu time   57.6848: real time   58.4487
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.4486: real time   61.2136

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9507014E-05  (-0.2403032E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1430929 magnetization      -0.0258162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58267.99134919
  -Hartree energ DENC   =    -25757.29288747
  -exchange      EXHF   =      2654.49206741
  -V(xc)+E(xc)   XCENC  =      3211.97851135
  PAW double counting   =    104074.05958673  -103118.11684536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.86749443
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1164.92128807 eV

  energy without entropy =    -1164.92128807  energy(sigma->0) =    -1164.92128807
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.6729       2 -72.9214       3 -72.2440       4 -72.7365       5 -72.4519
       6 -72.2140       7 -73.1291       8 -71.9300       9 -72.4159      10 -72.2037
      11 -72.7542      12 -72.5852      13 -72.2635      14 -72.8248      15 -71.9912
      16 -72.9124      17 -72.4543      18 -72.4055      19 -72.3069      20 -72.5215
      21 -72.5856      22 -72.0439      23 -71.7864      24 -72.1582      25 -72.1870
      26 -72.7180      27 -72.5665      28 -72.2110      29 -71.9708      30 -72.4623
      31 -72.0004      32 -72.2999      33 -71.3982      34 -72.6369      35 -72.3173
      36 -64.0930      37 -63.8016      38 -64.3426      39 -64.1161      40 -64.6898
      41 -64.3961      42 -64.0529      43 -65.0407      44 -63.3794      45 -66.3265
      46 -64.4496      47 -64.7366      48 -64.2816      49 -63.9999      50 -64.3219
      51 -63.6198      52 -64.6868      53 -64.2870      54 -63.5832      55 -64.4391
      56 -64.2277      57 -64.1519      58 -63.9921      59 -63.3341      60 -64.4256
      61 -64.1544      62 -64.7292      63 -66.6188      64 -64.0702      65 -63.6628
      66 -64.5145      67 -64.7587      68 -64.1549      69 -63.7360      70 -64.9373
      71 -64.6557      72 -63.6874      73 -64.0344      74 -64.5103      75 -64.0599
      76 -63.8192      77 -63.6905      78 -64.0910      79 -63.9271      80 -64.4540
      81 -64.3453      82 -64.0358      83 -64.1077      84 -64.3190      85 -63.6440
      86 -63.9247      87 -63.6283      88 -63.8905      89 -63.7072      90 -64.3085
      91 -64.0130      92 -63.8389      93 -64.4974      94 -64.1916      95 -64.3868
      96 -63.9657      97 -64.5413      98 -64.6396      99 -64.2138     100 -63.6831
     101 -64.5929     102 -64.3844     103 -63.4269     104 -64.2796     105 -64.4911
     106 -64.3770     107 -64.0201
 
 
 
 E-fermi :   2.7750     XC(G=0):  -8.7597     alpha+bet :-12.3988

 Fermi energy:         2.7750404594

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0777      1.00000
      2     -58.8909      1.00000
      3     -58.8669      1.00000
      4     -58.7686      1.00000
      5     -58.7023      1.00000
      6     -58.6867      1.00000
      7     -58.6586      1.00000
      8     -58.6549      1.00000
      9     -58.6003      1.00000
     10     -58.5648      1.00000
     11     -58.5469      1.00000
     12     -58.5173      1.00000
     13     -58.4899      1.00000
     14     -58.4423      1.00000
     15     -58.4335      1.00000
     16     -58.4123      1.00000
     17     -58.4099      1.00000
     18     -58.3854      1.00000
     19     -58.3234      1.00000
     20     -58.2768      1.00000
     21     -58.2756      1.00000
     22     -58.2611      1.00000
     23     -58.2456      1.00000
     24     -58.2090      1.00000
     25     -58.1990      1.00000
     26     -58.1710      1.00000
     27     -58.1566      1.00000
     28     -58.1426      1.00000
     29     -58.0491      1.00000
     30     -58.0052      1.00000
     31     -58.0017      1.00000
     32     -57.9606      1.00000
     33     -57.9528      1.00000
     34     -57.8209      1.00000
     35     -57.4530      1.00000
     36     -33.7912      1.00000
     37     -33.7113      1.00000
     38     -33.6616      1.00000
     39     -33.5925      1.00000
     40     -33.5701      1.00000
     41     -33.5281      1.00000
     42     -33.5028      1.00000
     43     -33.4759      1.00000
     44     -33.4647      1.00000
     45     -33.4487      1.00000
     46     -33.4408      1.00000
     47     -33.4201      1.00000
     48     -33.4149      1.00000
     49     -33.4015      1.00000
     50     -33.3774      1.00000
     51     -33.3630      1.00000
     52     -33.3329      1.00000
     53     -33.3217      1.00000
     54     -33.3098      1.00000
     55     -33.3049      1.00000
     56     -33.2738      1.00000
     57     -33.2661      1.00000
     58     -33.2576      1.00000
     59     -33.2530      1.00000
     60     -33.2478      1.00000
     61     -33.2304      1.00000
     62     -33.2175      1.00000
     63     -33.2156      1.00000
     64     -33.2109      1.00000
     65     -33.1896      1.00000
     66     -33.1815      1.00000
     67     -33.1797      1.00000
     68     -33.1763      1.00000
     69     -33.1581      1.00000
     70     -33.1471      1.00000
     71     -33.1416      1.00000
     72     -33.1391      1.00000
     73     -33.1376      1.00000
     74     -33.1209      1.00000
     75     -33.1078      1.00000
     76     -33.1005      1.00000
     77     -33.0922      1.00000
     78     -33.0860      1.00000
     79     -33.0764      1.00000
     80     -33.0748      1.00000
     81     -33.0686      1.00000
     82     -33.0517      1.00000
     83     -33.0488      1.00000
     84     -33.0321      1.00000
     85     -33.0252      1.00000
     86     -33.0199      1.00000
     87     -33.0097      1.00000
     88     -32.9993      1.00000
     89     -32.9962      1.00000
     90     -32.9891      1.00000
     91     -32.9763      1.00000
     92     -32.9667      1.00000
     93     -32.9568      1.00000
     94     -32.9525      1.00000
     95     -32.9245      1.00000
     96     -32.9180      1.00000
     97     -32.9132      1.00000
     98     -32.9089      1.00000
     99     -32.9055      1.00000
    100     -32.9014      1.00000
    101     -32.8936      1.00000
    102     -32.8870      1.00000
    103     -32.8755      1.00000
    104     -32.8540      1.00000
    105     -32.8505      1.00000
    106     -32.8453      1.00000
    107     -32.8346      1.00000
    108     -32.8266      1.00000
    109     -32.8186      1.00000
    110     -32.8135      1.00000
    111     -32.8062      1.00000
    112     -32.7934      1.00000
    113     -32.7687      1.00000
    114     -32.7575      1.00000
    115     -32.7525      1.00000
    116     -32.7448      1.00000
    117     -32.7341      1.00000
    118     -32.7239      1.00000
    119     -32.7200      1.00000
    120     -32.7143      1.00000
    121     -32.7093      1.00000
    122     -32.6906      1.00000
    123     -32.6700      1.00000
    124     -32.6639      1.00000
    125     -32.6546      1.00000
    126     -32.6325      1.00000
    127     -32.6268      1.00000
    128     -32.5899      1.00000
    129     -32.5872      1.00000
    130     -32.5791      1.00000
    131     -32.5634      1.00000
    132     -32.5590      1.00000
    133     -32.5561      1.00000
    134     -32.5064      1.00000
    135     -32.4980      1.00000
    136     -32.4728      1.00000
    137     -32.4480      1.00000
    138     -32.3141      1.00000
    139     -32.1223      1.00000
    140     -32.0118      1.00000
    141     -19.5302      1.00000
    142     -17.2903      1.00000
    143     -16.9999      1.00000
    144     -16.9435      1.00000
    145     -16.8661      1.00000
    146     -16.8069      1.00000
    147     -16.7414      1.00000
    148     -16.6733      1.00000
    149     -16.5854      1.00000
    150     -16.5587      1.00000
    151     -16.5309      1.00000
    152     -16.4694      1.00000
    153     -16.4105      1.00000
    154     -16.3652      1.00000
    155     -16.3471      1.00000
    156     -16.2878      1.00000
    157     -16.2640      1.00000
    158     -16.2572      1.00000
    159     -16.2065      1.00000
    160     -16.1808      1.00000
    161     -16.1683      1.00000
    162     -16.1210      1.00000
    163     -16.0956      1.00000
    164     -16.0802      1.00000
    165     -16.0372      1.00000
    166     -16.0184      1.00000
    167     -15.9753      1.00000
    168     -15.9564      1.00000
    169     -15.9283      1.00000
    170     -15.9035      1.00000
    171     -15.8964      1.00000
    172     -15.8897      1.00000
    173     -15.8604      1.00000
    174     -15.8115      1.00000
    175     -15.8016      1.00000
    176     -15.7867      1.00000
    177     -15.7710      1.00000
    178     -15.7570      1.00000
    179     -15.7387      1.00000
    180     -15.7161      1.00000
    181     -15.6845      1.00000
    182     -15.6771      1.00000
    183     -15.6511      1.00000
    184     -15.6399      1.00000
    185     -15.5956      1.00000
    186     -15.5724      1.00000
    187     -15.5634      1.00000
    188     -15.5132      1.00000
    189     -15.4934      1.00000
    190     -15.4616      1.00000
    191     -15.4371      1.00000
    192     -15.4351      1.00000
    193     -15.4024      1.00000
    194     -15.3647      1.00000
    195     -15.3508      1.00000
    196     -15.3339      1.00000
    197     -15.2837      1.00000
    198     -15.2122      1.00000
    199     -15.1930      1.00000
    200     -15.1808      1.00000
    201     -15.1606      1.00000
    202     -15.1213      1.00000
    203     -15.1064      1.00000
    204     -15.0604      1.00000
    205     -15.0590      1.00000
    206     -15.0091      1.00000
    207     -14.9102      1.00000
    208     -14.8612      1.00000
    209     -14.8423      1.00000
    210     -14.6827      1.00000
    211     -14.6635      1.00000
    212     -13.2232      1.00000
    213      -3.4721      1.00000
    214      -3.3676      1.00000
    215      -3.2523      1.00000
    216      -3.1494      1.00000
    217      -3.1214      1.00000
    218      -3.0878      1.00000
    219      -3.0360      1.00000
    220      -3.0153      1.00000
    221      -2.9842      1.00000
    222      -2.9531      1.00000
    223      -2.8989      1.00000
    224      -2.8922      1.00000
    225      -2.8443      1.00000
    226      -2.8241      1.00000
    227      -2.7855      1.00000
    228      -2.7619      1.00000
    229      -2.7389      1.00000
    230      -2.7334      1.00000
    231      -2.6898      1.00000
    232      -2.6740      1.00000
    233      -2.6401      1.00000
    234      -2.6141      1.00000
    235      -2.5991      1.00000
    236      -2.5620      1.00000
    237      -2.5158      1.00000
    238      -2.4785      1.00000
    239      -2.4656      1.00000
    240      -2.3624      1.00000
    241      -2.3415      1.00000
    242      -2.3206      1.00000
    243      -2.2595      1.00000
    244      -2.2389      1.00000
    245      -2.1893      1.00000
    246      -2.1657      1.00000
    247      -2.1211      1.00000
    248      -2.0722      1.00000
    249      -2.0640      1.00000
    250      -2.0331      1.00000
    251      -2.0036      1.00000
    252      -1.9848      1.00000
    253      -1.9585      1.00000
    254      -1.9362      1.00000
    255      -1.9170      1.00000
    256      -1.9045      1.00000
    257      -1.8744      1.00000
    258      -1.8626      1.00000
    259      -1.8510      1.00000
    260      -1.8225      1.00000
    261      -1.8024      1.00000
    262      -1.7682      1.00000
    263      -1.7519      1.00000
    264      -1.7467      1.00000
    265      -1.7349      1.00000
    266      -1.7171      1.00000
    267      -1.7000      1.00000
    268      -1.6770      1.00000
    269      -1.6563      1.00000
    270      -1.6499      1.00000
    271      -1.6339      1.00000
    272      -1.6192      1.00000
    273      -1.6122      1.00000
    274      -1.5865      1.00000
    275      -1.5456      1.00000
    276      -1.5324      1.00000
    277      -1.5207      1.00000
    278      -1.5048      1.00000
    279      -1.4897      1.00000
    280      -1.4842      1.00000
    281      -1.4592      1.00000
    282      -1.4530      1.00000
    283      -1.4287      1.00000
    284      -1.4089      1.00000
    285      -1.3849      1.00000
    286      -1.3704      1.00000
    287      -1.3608      1.00000
    288      -1.3225      1.00000
    289      -1.3063      1.00000
    290      -1.2876      1.00000
    291      -1.2647      1.00000
    292      -1.2507      1.00000
    293      -1.2279      1.00000
    294      -1.2041      1.00000
    295      -1.1757      1.00000
    296      -1.1665      1.00000
    297      -1.1411      1.00000
    298      -1.1240      1.00000
    299      -1.1174      1.00000
    300      -1.0813      1.00000
    301      -1.0669      1.00000
    302      -1.0551      1.00000
    303      -1.0068      1.00000
    304      -0.9894      1.00000
    305      -0.9800      1.00000
    306      -0.9534      1.00000
    307      -0.9444      1.00000
    308      -0.9314      1.00000
    309      -0.9079      1.00000
    310      -0.8825      1.00000
    311      -0.8681      1.00000
    312      -0.8579      1.00000
    313      -0.8012      1.00000
    314      -0.7803      1.00000
    315      -0.7722      1.00000
    316      -0.7350      1.00000
    317      -0.7166      1.00000
    318      -0.6822      1.00000
    319      -0.6702      1.00000
    320      -0.6400      1.00000
    321      -0.6159      1.00000
    322      -0.5766      1.00000
    323      -0.5510      1.00000
    324      -0.4644      1.00000
    325      -0.4479      1.00000
    326      -0.3931      1.00000
    327      -0.3658      1.00000
    328      -0.3365      1.00000
    329      -0.3114      1.00000
    330      -0.2730      1.00000
    331      -0.2545      1.00000
    332      -0.2185      1.00000
    333      -0.2132      1.00000
    334      -0.1924      1.00000
    335      -0.1532      1.00000
    336      -0.1123      1.00000
    337      -0.0741      1.00000
    338      -0.0527      1.00000
    339      -0.0277      1.00000
    340      -0.0039      1.00000
    341       0.0261      1.00000
    342       0.0603      1.00000
    343       0.0702      1.00000
    344       0.1095      1.00000
    345       0.1266      1.00000
    346       0.1787      1.00000
    347       0.2035      1.00000
    348       0.2250      1.00000
    349       0.2488      1.00000
    350       0.2771      1.00000
    351       0.3416      1.00000
    352       0.3664      1.00000
    353       0.3891      1.00000
    354       0.4276      1.00000
    355       0.4319      1.00000
    356       0.4522      1.00000
    357       0.5168      1.00000
    358       0.5293      1.00000
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    384       1.2447      1.00000
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    409       1.7993      1.00000
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    411       1.8650      1.00000
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    413       1.9761      1.00000
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    441       6.8583      0.00000
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    500       8.0296      0.00000
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    565      10.0817      0.00000
    566      10.1450      0.00000
    567      10.1892      0.00000
    568      10.2102      0.00000
 Fermi energy:         2.7750404594

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.0778      1.00000
      2     -58.8913      1.00000
      3     -58.8669      1.00000
      4     -58.7686      1.00000
      5     -58.7028      1.00000
      6     -58.6870      1.00000
      7     -58.6596      1.00000
      8     -58.6573      1.00000
      9     -58.6008      1.00000
     10     -58.5645      1.00000
     11     -58.5466      1.00000
     12     -58.5075      1.00000
     13     -58.4898      1.00000
     14     -58.4423      1.00000
     15     -58.4333      1.00000
     16     -58.4116      1.00000
     17     -58.4091      1.00000
     18     -58.3844      1.00000
     19     -58.3234      1.00000
     20     -58.2768      1.00000
     21     -58.2754      1.00000
     22     -58.2615      1.00000
     23     -58.2460      1.00000
     24     -58.2092      1.00000
     25     -58.2042      1.00000
     26     -58.1968      1.00000
     27     -58.1608      1.00000
     28     -58.1425      1.00000
     29     -58.0492      1.00000
     30     -58.0052      1.00000
     31     -58.0017      1.00000
     32     -57.9607      1.00000
     33     -57.9521      1.00000
     34     -57.8209      1.00000
     35     -57.4486      1.00000
     36     -33.7913      1.00000
     37     -33.7115      1.00000
     38     -33.6617      1.00000
     39     -33.5935      1.00000
     40     -33.5716      1.00000
     41     -33.5283      1.00000
     42     -33.5047      1.00000
     43     -33.4751      1.00000
     44     -33.4647      1.00000
     45     -33.4487      1.00000
     46     -33.4408      1.00000
     47     -33.4211      1.00000
     48     -33.4152      1.00000
     49     -33.4018      1.00000
     50     -33.3780      1.00000
     51     -33.3624      1.00000
     52     -33.3331      1.00000
     53     -33.3247      1.00000
     54     -33.3093      1.00000
     55     -33.3052      1.00000
     56     -33.2739      1.00000
     57     -33.2666      1.00000
     58     -33.2579      1.00000
     59     -33.2537      1.00000
     60     -33.2400      1.00000
     61     -33.2291      1.00000
     62     -33.2163      1.00000
     63     -33.2149      1.00000
     64     -33.2115      1.00000
     65     -33.1900      1.00000
     66     -33.1814      1.00000
     67     -33.1786      1.00000
     68     -33.1757      1.00000
     69     -33.1584      1.00000
     70     -33.1464      1.00000
     71     -33.1413      1.00000
     72     -33.1391      1.00000
     73     -33.1344      1.00000
     74     -33.1204      1.00000
     75     -33.1074      1.00000
     76     -33.1018      1.00000
     77     -33.0930      1.00000
     78     -33.0856      1.00000
     79     -33.0763      1.00000
     80     -33.0711      1.00000
     81     -33.0694      1.00000
     82     -33.0512      1.00000
     83     -33.0484      1.00000
     84     -33.0316      1.00000
     85     -33.0248      1.00000
     86     -33.0168      1.00000
     87     -33.0094      1.00000
     88     -32.9973      1.00000
     89     -32.9961      1.00000
     90     -32.9890      1.00000
     91     -32.9757      1.00000
     92     -32.9662      1.00000
     93     -32.9568      1.00000
     94     -32.9520      1.00000
     95     -32.9282      1.00000
     96     -32.9195      1.00000
     97     -32.9156      1.00000
     98     -32.9096      1.00000
     99     -32.9085      1.00000
    100     -32.9047      1.00000
    101     -32.9013      1.00000
    102     -32.8941      1.00000
    103     -32.8891      1.00000
    104     -32.8579      1.00000
    105     -32.8506      1.00000
    106     -32.8449      1.00000
    107     -32.8373      1.00000
    108     -32.8270      1.00000
    109     -32.8187      1.00000
    110     -32.8145      1.00000
    111     -32.8062      1.00000
    112     -32.7954      1.00000
    113     -32.7701      1.00000
    114     -32.7629      1.00000
    115     -32.7552      1.00000
    116     -32.7462      1.00000
    117     -32.7339      1.00000
    118     -32.7260      1.00000
    119     -32.7242      1.00000
    120     -32.7172      1.00000
    121     -32.7094      1.00000
    122     -32.6906      1.00000
    123     -32.6854      1.00000
    124     -32.6696      1.00000
    125     -32.6580      1.00000
    126     -32.6325      1.00000
    127     -32.6268      1.00000
    128     -32.5901      1.00000
    129     -32.5872      1.00000
    130     -32.5782      1.00000
    131     -32.5629      1.00000
    132     -32.5591      1.00000
    133     -32.5553      1.00000
    134     -32.5064      1.00000
    135     -32.4980      1.00000
    136     -32.4728      1.00000
    137     -32.4480      1.00000
    138     -32.3104      1.00000
    139     -32.1171      1.00000
    140     -32.0081      1.00000
    141     -20.2995      1.00000
    142     -17.2864      1.00000
    143     -16.9994      1.00000
    144     -16.9393      1.00000
    145     -16.8666      1.00000
    146     -16.8040      1.00000
    147     -16.7362      1.00000
    148     -16.6673      1.00000
    149     -16.5857      1.00000
    150     -16.5556      1.00000
    151     -16.5319      1.00000
    152     -16.4668      1.00000
    153     -16.4080      1.00000
    154     -16.3639      1.00000
    155     -16.3449      1.00000
    156     -16.2871      1.00000
    157     -16.2622      1.00000
    158     -16.2378      1.00000
    159     -16.2028      1.00000
    160     -16.1796      1.00000
    161     -16.1685      1.00000
    162     -16.1152      1.00000
    163     -16.0919      1.00000
    164     -16.0422      1.00000
    165     -16.0187      1.00000
    166     -15.9765      1.00000
    167     -15.9573      1.00000
    168     -15.9295      1.00000
    169     -15.9045      1.00000
    170     -15.9018      1.00000
    171     -15.8938      1.00000
    172     -15.8687      1.00000
    173     -15.8123      1.00000
    174     -15.8028      1.00000
    175     -15.7903      1.00000
    176     -15.7713      1.00000
    177     -15.7577      1.00000
    178     -15.7388      1.00000
    179     -15.7176      1.00000
    180     -15.6910      1.00000
    181     -15.6774      1.00000
    182     -15.6515      1.00000
    183     -15.6450      1.00000
    184     -15.5982      1.00000
    185     -15.5731      1.00000
    186     -15.5672      1.00000
    187     -15.5193      1.00000
    188     -15.4939      1.00000
    189     -15.4707      1.00000
    190     -15.4380      1.00000
    191     -15.4352      1.00000
    192     -15.4046      1.00000
    193     -15.3643      1.00000
    194     -15.3476      1.00000
    195     -15.3342      1.00000
    196     -15.2800      1.00000
    197     -15.2270      1.00000
    198     -15.1983      1.00000
    199     -15.1861      1.00000
    200     -15.1635      1.00000
    201     -15.1253      1.00000
    202     -15.0867      1.00000
    203     -15.0665      1.00000
    204     -15.0585      1.00000
    205     -15.0090      1.00000
    206     -14.9436      1.00000
    207     -14.8648      1.00000
    208     -14.8580      1.00000
    209     -14.7631      1.00000
    210     -14.6833      1.00000
    211     -14.4458      1.00000
    212     -13.8269      1.00000
    213      -3.8262      1.00000
    214      -3.3665      1.00000
    215      -3.2521      1.00000
    216      -3.1761      1.00000
    217      -3.1482      1.00000
    218      -3.1229      1.00000
    219      -3.0881      1.00000
    220      -3.0286      1.00000
    221      -2.9878      1.00000
    222      -2.9802      1.00000
    223      -2.9507      1.00000
    224      -2.8961      1.00000
    225      -2.8794      1.00000
    226      -2.8453      1.00000
    227      -2.8223      1.00000
    228      -2.7647      1.00000
    229      -2.7550      1.00000
    230      -2.7314      1.00000
    231      -2.7118      1.00000
    232      -2.6738      1.00000
    233      -2.6574      1.00000
    234      -2.6113      1.00000
    235      -2.5896      1.00000
    236      -2.5627      1.00000
    237      -2.5481      1.00000
    238      -2.5110      1.00000
    239      -2.4765      1.00000
    240      -2.3827      1.00000
    241      -2.3416      1.00000
    242      -2.3287      1.00000
    243      -2.2651      1.00000
    244      -2.2518      1.00000
    245      -2.2284      1.00000
    246      -2.1887      1.00000
    247      -2.1560      1.00000
    248      -2.0835      1.00000
    249      -2.0692      1.00000
    250      -2.0455      1.00000
    251      -2.0156      1.00000
    252      -1.9900      1.00000
    253      -1.9575      1.00000
    254      -1.9361      1.00000
    255      -1.9165      1.00000
    256      -1.9056      1.00000
    257      -1.8885      1.00000
    258      -1.8643      1.00000
    259      -1.8488      1.00000
    260      -1.8243      1.00000
    261      -1.8079      1.00000
    262      -1.7871      1.00000
    263      -1.7612      1.00000
    264      -1.7475      1.00000
    265      -1.7356      1.00000
    266      -1.7195      1.00000
    267      -1.7079      1.00000
    268      -1.6879      1.00000
    269      -1.6564      1.00000
    270      -1.6489      1.00000
    271      -1.6337      1.00000
    272      -1.6202      1.00000
    273      -1.6134      1.00000
    274      -1.5882      1.00000
    275      -1.5487      1.00000
    276      -1.5279      1.00000
    277      -1.5217      1.00000
    278      -1.5087      1.00000
    279      -1.4873      1.00000
    280      -1.4830      1.00000
    281      -1.4600      1.00000
    282      -1.4524      1.00000
    283      -1.4388      1.00000
    284      -1.4092      1.00000
    285      -1.3882      1.00000
    286      -1.3769      1.00000
    287      -1.3626      1.00000
    288      -1.3241      1.00000
    289      -1.3096      1.00000
    290      -1.3016      1.00000
    291      -1.2640      1.00000
    292      -1.2598      1.00000
    293      -1.2285      1.00000
    294      -1.2030      1.00000
    295      -1.1793      1.00000
    296      -1.1712      1.00000
    297      -1.1394      1.00000
    298      -1.1239      1.00000
    299      -1.1163      1.00000
    300      -1.0828      1.00000
    301      -1.0645      1.00000
    302      -1.0560      1.00000
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    304      -0.9849      1.00000
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    315      -0.7728      1.00000
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    317      -0.7241      1.00000
    318      -0.7045      1.00000
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    336      -0.1058      1.00000
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    340       0.0099      1.00000
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    344       0.1169      1.00000
    345       0.1649      1.00000
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    375       1.0089      1.00000
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    381       1.1419      1.00000
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    387       1.3073      1.00000
    388       1.3124      1.00000
    389       1.3182      1.00000
    390       1.3572      1.00000
    391       1.3807      1.00000
    392       1.3903      1.00000
    393       1.4053      1.00000
    394       1.4266      1.00000
    395       1.4626      1.00000
    396       1.4688      1.00000
    397       1.5040      1.00000
    398       1.5428      1.00000
    399       1.5487      1.00000
    400       1.5595      1.00000
    401       1.5838      1.00000
    402       1.5957      1.00000
    403       1.6505      1.00000
    404       1.6685      1.00000
    405       1.6988      1.00000
    406       1.7412      1.00000
    407       1.7559      1.00000
    408       1.7743      1.00000
    409       1.8058      1.00000
    410       1.8694      1.00000
    411       1.8901      1.00000
    412       1.9101      1.00000
    413       1.9896      1.00000
    414       2.0057      1.00000
    415       2.0326      1.00000
    416       2.0587      1.00000
    417       2.0917      1.00000
    418       2.1339      1.00000
    419       2.1682      1.00000
    420       2.2064      1.00000
    421       2.2519      1.00000
    422       2.2920      1.00000
    423       2.3068      1.00000
    424       2.3722      1.00000
    425       2.4716      1.00000
    426       2.5145      1.00000
    427       5.0402      0.00000
    428       5.9816      0.00000
    429       6.2518      0.00000
    430       6.2610      0.00000
    431       6.4164      0.00000
    432       6.5880      0.00000
    433       6.6117      0.00000
    434       6.6445      0.00000
    435       6.6604      0.00000
    436       6.7018      0.00000
    437       6.7240      0.00000
    438       6.7623      0.00000
    439       6.7932      0.00000
    440       6.7997      0.00000
    441       6.8543      0.00000
    442       6.8776      0.00000
    443       6.8818      0.00000
    444       6.9355      0.00000
    445       6.9498      0.00000
    446       6.9893      0.00000
    447       6.9969      0.00000
    448       7.0228      0.00000
    449       7.0406      0.00000
    450       7.0725      0.00000
    451       7.0818      0.00000
    452       7.0986      0.00000
    453       7.1194      0.00000
    454       7.1423      0.00000
    455       7.1569      0.00000
    456       7.1584      0.00000
    457       7.1927      0.00000
    458       7.2188      0.00000
    459       7.2379      0.00000
    460       7.2508      0.00000
    461       7.2677      0.00000
    462       7.2818      0.00000
    463       7.2940      0.00000
    464       7.3127      0.00000
    465       7.3436      0.00000
    466       7.3547      0.00000
    467       7.3696      0.00000
    468       7.3812      0.00000
    469       7.4003      0.00000
    470       7.4238      0.00000
    471       7.4385      0.00000
    472       7.4637      0.00000
    473       7.5094      0.00000
    474       7.5132      0.00000
    475       7.5336      0.00000
    476       7.5369      0.00000
    477       7.5681      0.00000
    478       7.5758      0.00000
    479       7.5897      0.00000
    480       7.5940      0.00000
    481       7.6307      0.00000
    482       7.6526      0.00000
    483       7.6738      0.00000
    484       7.7012      0.00000
    485       7.7222      0.00000
    486       7.7380      0.00000
    487       7.7579      0.00000
    488       7.7631      0.00000
    489       7.8015      0.00000
    490       7.8297      0.00000
    491       7.8591      0.00000
    492       7.8650      0.00000
    493       7.8850      0.00000
    494       7.9080      0.00000
    495       7.9133      0.00000
    496       7.9575      0.00000
    497       7.9686      0.00000
    498       7.9917      0.00000
    499       8.0132      0.00000
    500       8.0287      0.00000
    501       8.0349      0.00000
    502       8.0806      0.00000
    503       8.0880      0.00000
    504       8.1081      0.00000
    505       8.1325      0.00000
    506       8.1482      0.00000
    507       8.1804      0.00000
    508       8.2022      0.00000
    509       8.2408      0.00000
    510       8.2647      0.00000
    511       8.2797      0.00000
    512       8.3004      0.00000
    513       8.3138      0.00000
    514       8.3449      0.00000
    515       8.3532      0.00000
    516       8.4340      0.00000
    517       8.4468      0.00000
    518       8.4895      0.00000
    519       8.5032      0.00000
    520       8.5296      0.00000
    521       8.5839      0.00000
    522       8.5944      0.00000
    523       8.6276      0.00000
    524       8.6630      0.00000
    525       8.6706      0.00000
    526       8.6745      0.00000
    527       8.7078      0.00000
    528       8.7249      0.00000
    529       8.7675      0.00000
    530       8.8058      0.00000
    531       8.8070      0.00000
    532       8.8720      0.00000
    533       8.8967      0.00000
    534       8.8999      0.00000
    535       8.9355      0.00000
    536       8.9566      0.00000
    537       8.9939      0.00000
    538       9.0156      0.00000
    539       9.0511      0.00000
    540       9.1051      0.00000
    541       9.1277      0.00000
    542       9.1597      0.00000
    543       9.2089      0.00000
    544       9.2360      0.00000
    545       9.2901      0.00000
    546       9.3213      0.00000
    547       9.3527      0.00000
    548       9.4175      0.00000
    549       9.4249      0.00000
    550       9.4834      0.00000
    551       9.5077      0.00000
    552       9.5665      0.00000
    553       9.6206      0.00000
    554       9.6506      0.00000
    555       9.6591      0.00000
    556       9.6721      0.00000
    557       9.7554      0.00000
    558       9.7718      0.00000
    559       9.8239      0.00000
    560       9.8733      0.00000
    561       9.9370      0.00000
    562       9.9634      0.00000
    563      10.0114      0.00000
    564      10.0367      0.00000
    565      10.0871      0.00000
    566      10.1264      0.00000
    567      10.1668      0.00000
    568      10.2150      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.732 -19.485   0.019  -0.028   0.021  -0.012   0.034  -0.027
-19.485   7.401  -0.002  -0.015   0.015   0.004  -0.004   0.003
  0.019  -0.002 -23.554  -0.002  -0.011   7.824   0.002   0.007
 -0.028  -0.015  -0.002 -23.455  -0.006   0.002   7.757   0.004
  0.021   0.015  -0.011  -0.006 -23.451   0.007   0.004   7.756
 -0.012   0.004   7.824   0.002   0.007   6.269  -0.001  -0.002
  0.034  -0.004   0.002   7.757   0.004  -0.001   6.288  -0.001
 -0.027   0.003   0.007   0.004   7.756  -0.002  -0.001   6.290
 -0.006  -0.004   0.020   0.001   0.014  -0.014  -0.001  -0.007
  0.001  -0.003  -0.017   0.012   0.001   0.014  -0.005  -0.001
  0.014   0.012  -0.000  -0.035  -0.015   0.002   0.024   0.009
 -0.002  -0.003   0.001   0.019  -0.037  -0.001  -0.014   0.021
  0.026   0.020   0.001  -0.010   0.024   0.003   0.004  -0.016
 -0.008  -0.005   0.024   0.001   0.016  -0.016  -0.001  -0.008
  0.001  -0.003  -0.022   0.015   0.001   0.018  -0.006  -0.001
  0.018   0.014  -0.000  -0.043  -0.018   0.002   0.029   0.011
 -0.003  -0.003   0.001   0.023  -0.045  -0.001  -0.017   0.026
  0.032   0.024   0.001  -0.012   0.030   0.002   0.004  -0.019
 pseudopotential strength for first ion, spin component:           2
 -4.731 -19.487   0.020  -0.027   0.022  -0.012   0.033  -0.027
-19.487   7.403  -0.002  -0.015   0.015   0.004  -0.004   0.003
  0.020  -0.002 -23.555  -0.003  -0.010   7.824   0.003   0.007
 -0.027  -0.015  -0.003 -23.456  -0.005   0.003   7.758   0.004
  0.022   0.015  -0.010  -0.005 -23.455   0.007   0.004   7.758
 -0.012   0.004   7.824   0.003   0.007   6.269  -0.001  -0.002
  0.033  -0.004   0.003   7.758   0.004  -0.001   6.288  -0.001
 -0.027   0.003   0.007   0.004   7.758  -0.002  -0.001   6.289
 -0.006  -0.004   0.020   0.001   0.013  -0.014  -0.000  -0.007
 -0.000  -0.003  -0.017   0.011   0.001   0.014  -0.004  -0.000
  0.014   0.012  -0.002  -0.034  -0.015   0.003   0.023   0.009
 -0.002  -0.003   0.001   0.019  -0.036  -0.000  -0.014   0.021
  0.025   0.020  -0.000  -0.009   0.025   0.004   0.003  -0.016
 -0.008  -0.004   0.025   0.001   0.016  -0.017  -0.000  -0.007
 -0.000  -0.003  -0.021   0.013   0.001   0.018  -0.004  -0.000
  0.018   0.014  -0.002  -0.042  -0.018   0.004   0.028   0.011
 -0.003  -0.003   0.001   0.023  -0.044  -0.000  -0.017   0.026
  0.031   0.023  -0.000  -0.011   0.030   0.003   0.004  -0.019
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.137  -0.001  -0.000  -0.001  -0.001   0.001  -0.002  -0.001  -0.009   0.015  -0.007   0.037   0.002   0.008  -0.014
 -0.137   1.546  -0.005   0.004  -0.008   0.109   0.047  -0.024  -0.057  -0.216   0.212  -0.162   0.715   0.039   0.157  -0.123
 -0.001  -0.005   1.963  -0.000   0.000  -0.084  -0.001   0.000  -0.015  -0.031  -0.030  -0.000  -0.059   0.009   0.031   0.029
 -0.000   0.004  -0.000   1.962   0.000  -0.001  -0.081  -0.000  -0.000  -0.003   0.023  -0.008   0.045  -0.000   0.001  -0.017
 -0.001  -0.008   0.000   0.000   1.962   0.000  -0.000  -0.079  -0.009  -0.000   0.019   0.060  -0.026   0.006  -0.000  -0.015
 -0.001   0.109  -0.084  -0.001   0.000   0.148  -0.006  -0.003  -0.032  -0.164  -0.210   0.007  -0.392   0.025   0.114   0.137
  0.001   0.047  -0.001  -0.081  -0.000  -0.006   0.232  -0.008   0.005   0.017   0.162   0.020   0.227  -0.004  -0.021  -0.116
 -0.002  -0.024   0.000  -0.000  -0.079  -0.003  -0.008   0.252  -0.002   0.006   0.089   0.389  -0.109   0.001  -0.004  -0.062
 -0.001  -0.057  -0.015  -0.000  -0.009  -0.032   0.005  -0.002   2.668  -0.054   0.107  -0.176   0.075  -1.561   0.039  -0.073
 -0.009  -0.216  -0.031  -0.003  -0.000  -0.164   0.017   0.006  -0.054   3.065   0.737  -0.057   0.919   0.039  -1.883  -0.486
  0.015   0.212  -0.030   0.023   0.019  -0.210   0.162   0.089   0.107   0.737   9.481   0.236  -1.617  -0.076  -0.484  -6.171
 -0.007  -0.162  -0.000  -0.008   0.060   0.007   0.020   0.389  -0.176  -0.057   0.236   3.957  -0.623   0.122   0.037  -0.160
  0.037   0.715  -0.059   0.045  -0.026  -0.392   0.227  -0.109   0.075   0.919  -1.617  -0.623   9.163  -0.050  -0.632   1.118
  0.002   0.039   0.009  -0.000   0.006   0.025  -0.004   0.001  -1.561   0.039  -0.076   0.122  -0.050   0.918  -0.026   0.052
  0.008   0.157   0.031   0.001  -0.000   0.114  -0.021  -0.004   0.039  -1.883  -0.484   0.037  -0.632  -0.026   1.168   0.325
 -0.014  -0.123   0.029  -0.017  -0.015   0.137  -0.116  -0.062  -0.073  -0.486  -6.171  -0.160   1.118   0.052   0.325   4.074
  0.006   0.117  -0.000   0.003  -0.051  -0.005  -0.006  -0.264   0.122   0.037  -0.158  -2.513   0.441  -0.084  -0.025   0.109
 -0.035  -0.493   0.055  -0.040   0.019   0.261  -0.162   0.081  -0.049  -0.632   1.119   0.440  -6.034   0.033   0.437  -0.775
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.003   0.000   0.000   0.000  -0.001   0.001   0.000   0.003   0.001  -0.007  -0.000  -0.007  -0.003  -0.003   0.005
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.001   0.001  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.001  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.005  -0.005   0.008  -0.001   0.010   0.003   0.004  -0.005
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.000   0.001  -0.001  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.000   0.001  -0.000   0.000  -0.001
 -0.000   0.003  -0.000   0.000   0.000  -0.005   0.001   0.001  -0.001   0.008  -0.014  -0.001  -0.020  -0.002  -0.006   0.009
 -0.000   0.001   0.000   0.001   0.000  -0.005   0.002   0.000   0.008   0.004  -0.018  -0.000  -0.022  -0.006  -0.006   0.011
  0.000  -0.007   0.001  -0.000   0.000   0.008  -0.000   0.001  -0.014  -0.018   0.021  -0.003   0.027   0.009   0.011  -0.014
 -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.001   0.000  -0.001  -0.000  -0.003  -0.002  -0.005  -0.000  -0.001   0.002
  0.001  -0.007   0.001  -0.000   0.000   0.010  -0.001   0.001  -0.020  -0.022   0.027  -0.005   0.042   0.014   0.017  -0.018
  0.000  -0.003   0.001  -0.000  -0.000   0.003  -0.000  -0.000  -0.002  -0.006   0.009  -0.000   0.014   0.003   0.005  -0.006
  0.000  -0.003  -0.000  -0.001  -0.000   0.004  -0.000   0.000  -0.006  -0.006   0.011  -0.001   0.017   0.005   0.005  -0.007
 -0.000   0.005  -0.001   0.000  -0.000  -0.005   0.000  -0.001   0.009   0.011  -0.014   0.002  -0.018  -0.006  -0.007   0.009
  0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.002  -0.000   0.004   0.001   0.001  -0.001
 -0.001   0.007  -0.001   0.000  -0.000  -0.007  -0.000  -0.001   0.014   0.017  -0.018   0.004  -0.031  -0.009  -0.012   0.012


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.229   6.315   1.655  10.199
    2        2.220   6.280   1.652  10.151
    3        2.248   6.314   1.758  10.320
    4        2.225   6.312   1.600  10.137
    5        2.226   6.299   1.626  10.152
    6        2.225   6.298   1.680  10.203
    7        2.221   6.296   1.604  10.121
    8        2.249   6.357   1.741  10.347
    9        2.234   6.309   1.684  10.228
   10        2.228   6.300   1.661  10.189
   11        2.222   6.303   1.599  10.124
   12        2.229   6.317   1.638  10.184
   13        2.234   6.320   1.679  10.233
   14        2.214   6.285   1.603  10.102
   15        2.246   6.358   1.695  10.298
   16        2.223   6.294   1.620  10.137
   17        2.234   6.318   1.674  10.225
   18        2.230   6.316   1.674  10.219
   19        2.223   6.304   1.599  10.127
   20        2.229   6.312   1.638  10.179
   21        2.229   6.318   1.634  10.182
   22        2.242   6.343   1.692  10.278
   23        2.252   6.361   1.742  10.354
   24        2.233   6.324   1.665  10.222
   25        2.236   6.336   1.635  10.207
   26        2.215   6.281   1.598  10.094
   27        2.216   6.286   1.604  10.106
   28        2.238   6.333   1.690  10.261
   29        2.233   6.316   1.661  10.210
   30        2.225   6.297   1.655  10.177
   31        2.242   6.343   1.694  10.280
   32        2.233   6.315   1.654  10.201
   33        2.239   6.325   1.806  10.370
   34        2.228   6.310   1.640  10.178
   35        2.240   6.333   1.703  10.275
   36        1.597   3.543   0.000   5.140
   37        1.571   3.485   0.000   5.056
   38        1.574   3.519   0.000   5.093
   39        1.577   3.553   0.000   5.129
   40        1.579   3.561   0.000   5.140
   41        1.577   3.535   0.000   5.112
   42        1.575   3.532   0.000   5.107
   43        1.582   3.585   0.000   5.167
   44        1.571   3.517   0.000   5.088
   45        1.598   3.186   0.000   4.785
   46        1.605   3.241   0.000   4.846
   47        1.575   3.540   0.000   5.115
   48        1.580   3.549   0.000   5.129
   49        1.575   3.520   0.000   5.095
   50        1.580   3.525   0.000   5.105
   51        1.575   3.542   0.000   5.117
   52        1.578   3.536   0.000   5.113
   53        1.581   3.550   0.000   5.130
   54        1.597   3.518   0.000   5.115
   55        1.581   3.561   0.000   5.142
   56        1.581   3.550   0.000   5.131
   57        1.575   3.506   0.000   5.081
   58        1.578   3.556   0.000   5.134
   59        1.574   3.488   0.000   5.063
   60        1.585   3.569   0.000   5.153
   61        1.580   3.537   0.000   5.117
   62        1.584   3.601   0.000   5.184
   63        1.596   3.202   0.000   4.798
   64        1.575   3.534   0.000   5.109
   65        1.573   3.504   0.000   5.077
   66        1.581   3.550   0.000   5.131
   67        1.580   3.568   0.000   5.148
   68        1.579   3.564   0.000   5.143
   69        1.603   3.491   0.000   5.094
   70        1.582   3.575   0.000   5.157
   71        1.582   3.551   0.000   5.133
   72        1.575   3.506   0.000   5.081
   73        1.578   3.540   0.000   5.118
   74        1.584   3.576   0.000   5.160
   75        1.577   3.535   0.000   5.111
   76        1.576   3.540   0.000   5.115
   77        1.577   3.553   0.000   5.129
   78        1.578   3.548   0.000   5.126
   79        1.576   3.540   0.000   5.116
   80        1.576   3.543   0.000   5.119
   81        1.578   3.555   0.000   5.132
   82        1.576   3.539   0.000   5.115
   83        1.576   3.548   0.000   5.125
   84        1.578   3.559   0.000   5.136
   85        1.579   3.549   0.000   5.128
   86        1.575   3.528   0.000   5.103
   87        1.576   3.539   0.000   5.115
   88        1.576   3.518   0.000   5.094
   89        1.576   3.507   0.000   5.084
   90        1.576   3.535   0.000   5.110
   91        1.578   3.541   0.000   5.118
   92        1.575   3.516   0.000   5.091
   93        1.582   3.574   0.000   5.156
   94        1.575   3.540   0.000   5.115
   95        1.580   3.570   0.000   5.151
   96        1.578   3.551   0.000   5.128
   97        1.579   3.573   0.000   5.151
   98        1.581   3.552   0.000   5.133
   99        1.576   3.527   0.000   5.103
  100        1.575   3.534   0.000   5.109
  101        1.577   3.560   0.000   5.137
  102        1.579   3.557   0.000   5.136
  103        1.575   3.504   0.000   5.079
  104        1.579   3.549   0.000   5.128
  105        1.584   3.596   0.000   5.180
  106        1.585   3.560   0.000   5.146
  107        1.577   3.525   0.000   5.102
--------------------------------------------------
tot        191.823 475.058  58.154 725.035



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.001   0.001  -0.003  -0.003
    2        0.000  -0.001   0.000  -0.001
    3        0.000  -0.001   0.001   0.000
    4       -0.000  -0.000  -0.000  -0.000
    5        0.000   0.000   0.001   0.001
    6       -0.001  -0.000  -0.004  -0.005
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9        0.000   0.001   0.000   0.001
   10       -0.001  -0.000  -0.025  -0.026
   11        0.000   0.001  -0.001  -0.000
   12        0.000   0.000   0.000   0.001
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000   0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000   0.001   0.001
   19       -0.000   0.000  -0.000  -0.000
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000   0.000   0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.001   0.001   0.008   0.010
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000   0.000   0.001   0.001
   30       -0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000   0.000
   33        0.000  -0.001   0.004   0.004
   34       -0.000   0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.000   0.013   0.000   0.014
   37        0.001   0.025   0.000   0.026
   38       -0.000  -0.000   0.000  -0.000
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.010  -0.407   0.000  -0.417
   46        0.014   0.653   0.000   0.667
   47        0.000   0.002   0.000   0.002
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51        0.000   0.000   0.000   0.000
   52        0.000   0.001   0.000   0.001
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.016   0.000  -0.017
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57       -0.000  -0.001   0.000  -0.001
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.001
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.001  -0.274   0.000  -0.275
   64       -0.000   0.000   0.000   0.000
   65       -0.000  -0.006   0.000  -0.006
   66       -0.000  -0.003   0.000  -0.003
   67        0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.003  -0.023   0.000  -0.026
   70        0.000   0.006   0.000   0.006
   71        0.000   0.000   0.000   0.000
   72        0.000  -0.001   0.000  -0.001
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000   0.000   0.000   0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000   0.000   0.000   0.000
  101        0.000  -0.000   0.000  -0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot         -0.001  -0.028  -0.019  -0.047
 
    CHARGE:  cpu time    0.1217: real time    0.1219
    FORLOC:  cpu time    0.0332: real time    0.0332
    FORHF :  cpu time  115.9920: real time  117.8327
    FORNL :  cpu time    0.8328: real time    0.8336
    STRESS:  cpu time    2.6290: real time    2.6764
    FORCOR:  cpu time    0.3437: real time    0.3525
    FORHAR:  cpu time    0.0488: real time    0.0493
    MIXING:  cpu time    0.0019: real time    0.0019
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -20962.46870-21795.13919-15510.90162   -35.41835   562.64069   149.48209
  Hartree  7493.98830  7075.21305 11188.06361   -38.63333   324.61354   123.63070
  E(xc)   -3308.15437 -3308.94738 -3308.22925     0.09981     0.67092     0.03716
  Local    -807.61930   428.89247 -9910.93994    79.86219  -881.20317  -267.16710
  n-local -1034.52000 -1026.52462 -1024.05316     1.48205    -8.02577     4.26239
  augment  2314.80537  2310.87088  2302.08258    -1.59523     3.36244    -1.93032
  Kinetic 15829.21194 15802.93800 15764.17816   -12.44142     0.80717   -14.17676
  Fock    -2685.36599 -2679.67038 -2674.80299     1.18203    -3.83460     1.45121
  -------------------------------------------------------------------------------------
  Total       9.12048   -23.12394    -5.35938    -5.46226    -0.96878    -4.41063
  in kB      11.90121   -30.17416    -6.99339    -7.12764    -1.26415    -5.75538
  external pressure =       -8.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.439E+02 0.196E+03 0.125E+03   0.468E+02 -.193E+03 -.127E+03   -.812E+00 0.102E+01 0.123E+01   -.574E-03 -.582E-03 -.439E-02
   -.977E+02 -.226E+03 0.131E+03   0.989E+02 0.219E+03 -.129E+03   -.169E+01 -.575E+00 0.149E+01   0.563E-03 -.730E-03 -.582E-03
   0.246E+03 0.896E+01 -.364E+02   -.239E+03 -.744E+01 0.368E+02   0.215E+01 -.365E-02 0.688E+00   0.106E-02 -.278E-02 0.169E-02
   0.625E+02 0.491E+02 0.414E+02   -.639E+02 -.498E+02 -.393E+02   0.234E+00 0.380E+00 -.523E+00   -.119E-02 0.420E-02 0.508E-03
   0.114E+03 -.130E+03 -.672E+02   -.114E+03 0.128E+03 0.676E+02   0.595E+00 -.123E+01 -.103E+01   -.286E-02 -.128E-02 0.332E-03
   0.393E+01 -.357E+02 0.629E+02   -.175E+01 0.330E+02 -.630E+02   0.267E+01 -.112E+00 0.160E+01   -.391E-03 -.279E-02 0.206E-03
   -.497E+02 0.553E+02 -.191E+02   0.493E+02 -.542E+02 0.194E+02   -.112E+01 0.382E-01 -.842E+00   0.194E-02 0.402E-02 0.408E-03
   -.520E+02 -.677E+02 0.441E+02   0.504E+02 0.691E+02 -.468E+02   -.104E+01 -.165E+01 0.326E+00   0.264E-02 -.162E-02 0.723E-05
   -.225E+02 0.279E+02 -.250E+03   0.221E+02 -.271E+02 0.244E+03   -.177E+00 0.139E+01 -.113E+01   -.137E-02 -.245E-02 0.643E-03
   -.545E+02 -.883E+02 -.165E+03   0.557E+02 0.871E+02 0.164E+03   -.737E+00 -.349E+01 0.450E+00   -.777E-03 0.513E-02 -.609E-02
   -.438E+02 0.523E+02 -.342E+02   0.453E+02 -.528E+02 0.337E+02   -.747E+00 0.370E+00 -.611E+00   -.188E-03 -.163E-02 0.249E-02
   0.751E+02 0.392E+01 -.218E+02   -.756E+02 -.312E+01 0.233E+02   -.456E+00 0.739E+00 0.767E+00   -.133E-02 -.348E-02 -.690E-03
   0.299E+02 -.112E+02 -.577E+02   -.309E+02 0.885E+01 0.555E+02   -.146E+01 0.550E+00 -.104E+00   0.891E-03 0.211E-02 -.162E-02
   0.630E+02 0.825E-01 -.661E+02   -.646E+02 0.832E+00 0.646E+02   0.252E+00 0.580E+00 -.723E+00   -.255E-02 0.147E-02 0.408E-04
   -.588E+02 0.163E+02 -.108E+03   0.602E+02 -.172E+02 0.111E+03   -.350E+00 0.625E+00 -.113E+01   0.228E-02 -.289E-02 -.596E-03
   0.121E+02 -.259E+02 -.876E+01   -.115E+02 0.228E+02 0.969E+01   0.652E+00 -.280E+00 0.126E+01   -.505E-03 0.187E-02 -.154E-02
   -.851E+01 -.325E+02 -.346E+02   0.846E+01 0.356E+02 0.333E+02   0.146E+01 -.113E+01 -.513E+00   0.309E-02 0.134E-02 0.254E-05
   0.425E+02 0.163E+02 0.528E+02   -.427E+02 -.162E+02 -.527E+02   0.116E+01 0.512E+00 0.414E+00   -.234E-02 -.262E-02 -.367E-03
   0.329E+02 -.227E+01 -.140E+02   -.324E+02 0.289E+01 0.143E+02   -.136E-01 -.255E+00 -.158E-01   -.196E-02 0.111E-02 -.152E-02
   0.287E+02 -.325E+02 -.647E+02   -.279E+02 0.317E+02 0.653E+02   -.569E+00 -.101E+01 -.811E+00   -.297E-02 0.142E-02 0.679E-03
   0.872E+02 0.177E+02 0.688E+02   -.873E+02 -.184E+02 -.694E+02   0.573E+00 0.538E+00 0.889E+00   0.299E-03 -.187E-02 -.110E-03
   0.784E+02 -.386E+02 0.638E+00   -.809E+02 0.389E+02 -.239E+01   0.285E+01 -.843E+00 0.858E+00   0.530E-03 0.778E-03 -.626E-03
   -.340E+01 -.839E+02 0.117E+02   0.370E+01 0.824E+02 -.135E+02   -.836E+00 -.223E+01 0.696E+00   0.453E-03 0.110E-02 0.147E-03
   -.132E+03 0.101E+02 0.324E+02   0.132E+03 -.994E+01 -.334E+02   -.115E+01 0.135E+01 0.622E-02   0.207E-02 -.253E-02 0.496E-03
   -.616E+02 -.114E+02 0.481E+01   0.628E+02 0.111E+02 -.655E+01   0.141E+00 0.526E+00 0.200E+00   0.145E-02 0.171E-02 -.145E-02
   -.103E+03 -.418E+02 -.518E+02   0.101E+03 0.413E+02 0.500E+02   -.288E+00 0.333E+00 -.101E+01   0.241E-02 0.863E-03 0.652E-03
   0.123E+02 0.298E+02 0.210E+03   -.143E+02 -.313E+02 -.205E+03   0.128E+00 0.681E+00 0.530E+00   -.832E-03 -.390E-02 0.138E-02
   0.267E+01 0.120E+03 0.450E+02   -.191E+01 -.121E+03 -.453E+02   0.589E+00 0.231E+01 0.379E+00   -.305E-02 0.370E-02 0.167E-03
   0.453E+02 -.269E+02 0.537E+02   -.423E+02 0.293E+02 -.544E+02   0.142E+01 0.894E+00 0.650E+00   -.294E-02 -.815E-03 -.131E-02
   0.900E+02 0.354E+02 0.392E+02   -.905E+02 -.343E+02 -.387E+02   0.220E+01 0.980E+00 -.117E+00   -.147E-03 -.118E-02 0.893E-03
   0.412E+02 0.911E+02 -.169E+01   -.418E+02 -.900E+02 0.458E+01   0.133E+01 0.124E+01 -.825E+00   0.557E-03 0.218E-02 0.985E-04
   0.110E+03 -.128E+02 0.300E+02   -.113E+03 0.125E+02 -.286E+02   0.190E+01 0.116E+01 0.585E+00   0.229E-03 -.978E-03 -.171E-03
   -.331E+02 -.292E+02 0.179E+02   0.349E+02 0.285E+02 -.178E+02   0.416E+01 0.624E-01 -.276E+01   0.156E-02 -.210E-02 0.208E-02
   -.701E+01 0.587E+01 -.432E+02   0.660E+01 -.794E+01 0.440E+02   0.961E+00 -.751E+00 -.131E+01   0.276E-02 0.364E-02 -.232E-03
   -.712E+02 -.165E+02 -.368E+02   0.718E+02 0.175E+02 0.374E+02   -.102E-01 0.124E+01 -.767E+00   0.290E-02 -.176E-02 -.933E-03
   0.107E+02 0.225E+02 -.744E+02   -.123E+02 -.245E+02 0.763E+02   0.129E+01 0.150E+01 -.201E+01   -.616E-03 -.352E-02 0.161E-02
   -.367E+02 0.592E+02 0.901E+02   0.402E+02 -.626E+02 -.982E+02   -.369E+01 0.355E+01 0.781E+01   -.105E-02 0.183E-02 0.254E-02
   -.323E+02 -.439E+02 0.414E+02   0.348E+02 0.435E+02 -.489E+02   -.235E+01 0.918E+00 0.824E+01   -.356E-03 -.139E-02 0.734E-03
   0.356E+02 -.728E+01 0.453E+02   -.358E+02 0.810E+01 -.507E+02   0.400E+00 -.172E+01 0.480E+01   0.624E-03 -.120E-02 -.771E-03
   0.533E+02 -.378E+02 0.837E+02   -.556E+02 0.422E+02 -.917E+02   0.224E+01 -.229E+01 0.757E+01   -.734E-03 0.213E-02 -.153E-03
   0.612E+02 -.360E+02 0.994E+02   -.649E+02 0.399E+02 -.108E+03   0.375E+01 -.390E+01 0.760E+01   -.131E-02 -.809E-03 0.167E-03
   -.365E+01 -.289E+02 0.386E+02   0.250E+01 0.294E+02 -.454E+02   0.955E+00 0.901E+00 0.668E+01   0.340E-03 -.135E-02 -.737E-03
   -.153E+01 0.524E+02 0.894E+02   0.293E+00 -.562E+02 -.968E+02   0.945E+00 0.254E+01 0.616E+01   0.102E-02 0.205E-02 -.213E-03
   0.261E+01 0.685E+01 0.879E+02   -.428E+01 -.626E+01 -.935E+02   0.149E+01 -.110E+01 0.469E+01   0.136E-02 -.703E-03 -.109E-04
   0.484E+02 0.535E+02 -.178E+02   -.692E+02 -.648E+02 0.198E+02   0.217E+02 0.115E+02 -.100E+01   -.896E-03 -.645E-03 -.390E-02
   -.144E+02 0.442E+02 -.134E+03   0.756E+01 -.502E+02 0.149E+03   0.576E+01 0.714E+01 -.129E+02   -.441E-02 -.228E-01 0.122E-01
   -.348E+01 -.224E+01 -.580E+02   0.283E+01 0.203E+01 0.627E+02   0.458E+00 0.380E+00 -.416E+01   -.672E-04 -.168E-03 -.526E-04
   0.188E+02 0.418E+02 -.150E+03   -.116E+02 -.467E+02 0.159E+03   -.752E+01 0.333E+01 -.706E+01   -.627E-03 -.188E-02 0.274E-03
   0.759E+02 0.191E+02 -.750E+02   -.790E+02 -.178E+02 0.811E+02   0.287E+01 -.603E+00 -.621E+01   0.168E-02 0.121E-02 0.551E-03
   -.132E+02 0.592E+01 -.564E+02   0.180E+02 -.716E+01 0.636E+02   -.469E+01 0.739E+00 -.780E+01   -.110E-02 0.836E-03 -.102E-05
   -.455E+02 -.474E+02 -.943E+02   0.483E+02 0.482E+02 0.100E+03   -.290E+01 0.705E+00 -.489E+01   0.110E-02 -.179E-02 -.239E-03
   -.848E+02 0.175E+02 -.131E+03   0.930E+02 -.175E+02 0.141E+03   -.806E+01 -.935E-01 -.810E+01   -.191E-02 0.163E-02 0.284E-03
   -.252E+02 0.733E+02 -.463E+02   0.249E+02 -.781E+02 0.499E+02   0.724E+00 0.606E+00 -.362E+01   0.151E-02 0.536E-03 -.649E-04
   -.107E+03 -.301E+02 0.658E+02   0.115E+03 0.331E+02 -.713E+02   -.487E+01 -.285E+01 0.613E+01   -.667E-04 -.956E-03 -.223E-03
   -.400E+02 0.320E+02 -.108E+03   0.447E+02 -.312E+02 0.118E+03   -.453E+01 -.103E+01 -.849E+01   -.425E-03 0.203E-02 -.625E-03
   -.353E+02 -.488E+02 -.109E+03   0.373E+02 0.507E+02 0.118E+03   -.216E+01 -.200E+01 -.854E+01   0.103E-03 -.505E-03 -.108E-02
   0.288E+02 0.111E+02 -.880E+02   -.259E+02 -.998E+01 0.995E+02   -.360E+01 -.121E+01 -.113E+02   -.628E-03 -.118E-02 0.572E-03
   0.130E+02 0.390E+02 -.747E+02   -.105E+02 -.402E+02 0.810E+02   -.317E+01 0.907E+00 -.580E+01   -.658E-03 0.148E-02 0.106E-03
   -.574E+02 -.196E+02 -.495E+02   0.641E+02 0.175E+02 0.550E+02   -.534E+01 0.217E+01 -.567E+01   -.117E-02 -.367E-03 -.257E-03
   -.642E+02 0.422E+00 -.894E+02   0.722E+02 -.175E+01 0.972E+02   -.711E+01 0.139E+01 -.630E+01   0.331E-03 -.713E-03 0.792E-03
   -.717E+02 0.292E+02 -.759E+02   0.769E+02 -.309E+02 0.843E+02   -.334E+01 0.180E+01 -.856E+01   0.927E-03 0.137E-02 0.143E-03
   -.411E+02 0.250E+02 -.826E+02   0.448E+02 -.294E+02 0.887E+02   -.242E+01 0.408E+01 -.501E+01   0.119E-02 -.613E-03 -.859E-04
   -.732E+02 -.465E+02 0.629E+02   0.871E+02 0.644E+02 -.690E+02   -.143E+02 -.188E+02 0.430E+01   -.824E-02 -.385E-02 0.120E-02
   0.933E+00 0.456E+02 0.138E+03   -.827E-01 -.469E+02 -.146E+03   0.894E-01 0.134E+01 0.707E+01   -.228E-02 0.409E-02 0.170E-03
   0.261E+02 0.530E+01 0.105E+03   -.278E+02 -.128E+02 -.111E+03   0.137E+01 0.783E+01 0.481E+01   -.201E-02 -.129E-03 -.215E-03
   -.506E+02 -.225E+02 0.762E+02   0.590E+02 0.222E+02 -.811E+02   -.684E+01 0.663E+00 0.432E+01   0.205E-05 -.765E-03 0.396E-03
   0.288E+02 0.358E+02 0.125E+03   -.325E+02 -.339E+02 -.132E+03   0.398E+01 -.238E+01 0.461E+01   0.199E-03 0.144E-02 0.204E-03
   0.493E+02 -.477E+02 0.430E+02   -.513E+02 0.502E+02 -.455E+02   0.188E+01 -.208E+01 0.275E+01   -.643E-04 -.725E-03 0.576E-04
   -.228E+03 0.415E+02 0.185E+03   0.247E+03 -.459E+02 -.200E+03   -.177E+02 0.409E+01 0.115E+02   0.176E-02 -.396E-02 0.519E-03
   0.278E+02 0.445E+02 0.140E+03   -.327E+02 -.452E+02 -.149E+03   0.306E+01 0.559E+00 0.770E+01   0.216E-02 0.366E-02 -.121E-04
   0.156E+02 -.650E+02 0.157E+03   -.226E+02 0.676E+02 -.168E+03   0.575E+01 -.215E+01 0.879E+01   0.194E-02 -.118E-02 -.321E-03
   0.208E+02 -.326E+02 0.106E+03   -.236E+02 0.337E+02 -.111E+03   0.273E+01 -.944E+00 0.508E+01   -.126E-02 -.153E-02 -.868E-03
   0.399E+02 -.171E+02 0.133E+03   -.447E+02 0.215E+02 -.140E+03   0.485E+01 -.365E+01 0.647E+01   -.897E-03 0.911E-03 0.101E-02
   0.212E+02 -.994E+02 0.111E+03   -.211E+02 0.108E+03 -.119E+03   -.471E+00 -.517E+01 0.741E+01   -.159E-02 0.764E-03 -.309E-03
   0.659E+02 -.562E+02 0.109E+03   -.699E+02 0.600E+02 -.116E+03   0.383E+01 -.227E+01 0.626E+01   -.676E-04 -.109E-02 0.205E-03
   0.393E+02 -.271E+02 0.115E+03   -.427E+02 0.314E+02 -.121E+03   0.343E+01 -.393E+01 0.432E+01   0.181E-03 0.535E-03 0.205E-03
   0.149E+02 -.533E+02 0.960E+02   -.148E+02 0.570E+02 -.101E+03   -.270E+00 -.208E+01 0.434E+01   0.258E-03 0.508E-03 -.121E-04
   -.336E+02 -.844E+02 0.975E+02   0.328E+02 0.915E+02 -.103E+03   0.896E+00 -.534E+01 0.437E+01   0.111E-02 -.166E-02 0.199E-03
   0.132E+02 0.612E+02 0.131E+03   -.182E+02 -.654E+02 -.137E+03   0.495E+01 0.322E+01 0.472E+01   0.685E-03 0.121E-02 0.668E-03
   -.639E+02 0.156E+02 0.865E+02   0.689E+02 -.160E+02 -.949E+02   -.471E+01 -.900E+00 0.813E+01   0.134E-02 0.450E-03 -.463E-03
   -.587E+01 -.135E+02 -.431E+02   0.684E+01 0.154E+02 0.474E+02   -.962E+00 -.658E+00 -.431E+01   -.955E-03 -.118E-02 -.176E-03
   0.121E+02 0.517E+02 -.127E+03   -.107E+02 -.554E+02 0.135E+03   -.143E+01 0.311E+01 -.657E+01   -.143E-02 0.168E-02 -.118E-03
   0.124E+02 0.155E+02 -.113E+03   -.109E+02 -.184E+02 0.122E+03   -.169E+01 0.196E+01 -.813E+01   -.130E-02 -.570E-03 -.294E-04
   0.606E+02 -.755E+00 -.603E+02   -.648E+02 0.147E+01 0.660E+02   0.401E+01 -.999E+00 -.524E+01   0.110E-03 -.735E-03 -.816E-04
   0.520E+02 0.109E+03 -.742E+02   -.572E+02 -.117E+03 0.777E+02   0.499E+01 0.472E+01 -.285E+01   0.266E-03 0.113E-02 -.161E-03
   -.912E+01 0.142E+02 -.113E+03   0.127E+02 -.168E+02 0.123E+03   -.341E+01 0.256E+01 -.893E+01   0.279E-03 -.437E-03 -.462E-04
   -.244E+02 -.383E+02 -.354E+02   0.238E+02 0.423E+02 0.383E+02   0.627E+00 -.321E+01 -.252E+01   0.800E-03 -.907E-03 0.238E-03
   -.301E+02 0.292E+01 -.915E+02   0.286E+02 -.257E+01 0.987E+02   0.170E+01 0.860E-01 -.712E+01   0.115E-02 0.157E-02 0.113E-03
   0.282E+02 -.917E+01 -.764E+02   -.363E+02 0.114E+02 0.812E+02   0.797E+01 -.265E+01 -.437E+01   0.119E-02 -.635E-03 0.108E-03
   0.471E+02 -.191E+02 -.149E+03   -.495E+02 0.218E+02 0.157E+03   0.179E+01 -.272E+01 -.796E+01   -.154E-02 -.207E-02 -.505E-03
   0.928E+02 0.782E+01 -.125E+03   -.989E+02 -.986E+01 0.131E+03   0.417E+01 0.198E+01 -.475E+01   -.245E-03 0.147E-02 -.295E-02
   0.271E+02 -.205E+02 -.107E+03   -.292E+02 0.245E+02 0.113E+03   0.267E+01 -.419E+01 -.544E+01   -.206E-02 0.333E-03 0.536E-03
   0.624E+02 0.227E+02 -.128E+03   -.651E+02 -.252E+02 0.139E+03   0.694E+00 0.226E+01 -.979E+01   0.196E-03 -.119E-02 -.282E-03
   0.154E+02 -.139E+02 -.147E+03   -.171E+02 0.140E+02 0.156E+03   0.226E+01 0.760E-01 -.786E+01   0.233E-03 0.638E-03 -.377E-03
   -.134E+02 0.104E+02 -.149E+03   0.165E+02 -.118E+02 0.160E+03   -.260E+01 0.136E+01 -.806E+01   0.204E-03 0.657E-03 0.199E-04
   -.752E+02 0.459E+02 -.149E+03   0.765E+02 -.511E+02 0.157E+03   0.207E+00 0.488E+01 -.678E+01   0.155E-02 -.138E-02 0.259E-03
   -.486E+02 -.649E+01 -.135E+03   0.502E+02 0.440E+01 0.141E+03   -.178E+01 0.240E+01 -.396E+01   0.181E-03 0.133E-02 -.258E-02
   -.509E+02 -.198E+01 -.708E+02   0.525E+02 0.228E+01 0.761E+02   -.377E+00 -.101E+00 -.549E+01   0.196E-02 0.315E-03 0.646E-03
   0.197E+01 0.471E+02 0.137E+03   -.322E+01 -.508E+02 -.150E+03   0.874E+00 0.351E+01 0.116E+02   -.172E-03 -.112E-02 0.422E-03
   -.147E+02 -.747E+01 0.575E+02   0.144E+02 0.512E+01 -.619E+02   0.234E+00 0.254E+01 0.402E+01   -.255E-03 0.633E-03 -.726E-03
   0.345E+02 0.175E+02 0.846E+02   -.361E+02 -.202E+02 -.908E+02   -.740E+00 0.283E+01 0.465E+01   -.265E-03 0.309E-03 0.100E-02
   -.183E+02 0.271E+02 0.105E+03   0.221E+02 -.295E+02 -.113E+03   -.203E+01 0.222E+01 0.696E+01   -.770E-03 -.112E-02 -.198E-03
   -.408E+01 0.677E+01 0.936E+02   0.740E+01 -.678E+01 -.103E+03   -.314E+01 0.271E-01 0.943E+01   -.342E-03 0.413E-03 -.567E-03
   0.611E+02 -.222E+02 0.880E+02   -.631E+02 0.217E+02 -.974E+02   0.110E+00 0.950E+00 0.933E+01   -.102E-02 0.688E-03 0.172E-03
   0.493E+01 -.460E+02 0.119E+03   -.626E+01 0.503E+02 -.128E+03   -.550E-01 -.383E+01 0.619E+01   0.925E-03 -.110E-02 -.272E-04
   -.704E+02 -.235E+01 0.623E+02   0.768E+02 0.890E+00 -.685E+02   -.407E+01 0.160E+01 0.651E+01   0.607E-03 0.504E-03 -.530E-03
   -.349E+02 0.422E+02 0.991E+02   0.353E+02 -.471E+02 -.109E+03   0.443E+00 0.472E+01 0.100E+02   0.119E-02 0.639E-03 0.148E-03
 -----------------------------------------------------------------------------------------------
   0.317E+02 -.292E+02 -.131E+02   -.242E-12 -.192E-12 0.924E-12   -.629E+01 0.248E+02 0.661E+01   -.104E-01 -.283E-01 -.792E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.03195      5.72660      2.49785         2.173827      0.115076     -1.973744
     -0.03054      9.44962      2.39971         1.630730     -2.064801      0.394364
      3.92567      1.92977      2.41592         1.436586      0.535850      0.063547
      3.80813      5.70440      2.31716        -1.083154     -0.511171      1.521742
      3.83403      9.42171      2.35334        -0.963281     -0.067496      1.250740
      7.64838      1.90072      2.39835         0.984529     -1.583340     -1.064247
      7.53262      5.73655      2.41237         0.200081      0.552459      1.085524
      7.44112      9.43636      2.41779         0.032646      1.970441     -1.965811
     11.30841      0.00904      9.43800        -0.277811      0.064274     -1.514324
     11.25039      3.52742      0.06485         1.035021      0.693943     -0.628003
     11.30003      7.52354      0.02406         1.584757     -0.792333      0.550353
      3.79495      0.15055      0.00658        -0.237028      0.208856      0.332020
      3.68495      3.86850      9.51180        -0.011235     -1.577639     -1.252387
      3.82196      7.62607     -0.06241        -1.135322      0.228802     -0.023105
      7.53940      0.01953     -0.05428         1.173373     -1.110803      2.413301
      7.57484      3.80579      0.05431        -0.385878     -1.557903     -0.569796
      7.63537      7.47625      9.51101        -1.012486      2.999664     -0.347353
      1.96269     11.30730      7.20490        -0.847476     -0.425247     -0.501258
      1.84750      3.64165      7.10030         0.503117      0.582348      0.209478
      1.93330      7.45720      7.13837         0.840156     -0.068342      0.853361
      5.70772      0.04395      7.27645        -0.343575     -0.922933     -1.135807
      5.75878      3.73630      7.25879        -2.829986      1.018471     -1.395298
      5.69529      7.47661      7.24994         0.736950      0.271576     -1.850513
      9.36517      0.08992      7.16670         0.981103     -0.332348     -0.350331
      9.42550      3.82251      7.18554         1.032207     -0.255207     -1.397016
      9.53705      7.64043      7.12845        -1.052789      0.085626     -0.024354
      1.79647      1.91466      4.64681        -1.284830     -1.073431      1.536472
      2.02173      5.69207      4.76927         0.235904     -1.686507     -0.203504
      1.93599      9.44437      4.81762         1.532662      0.718547     -0.925388
      5.77508      1.93332      4.83649        -1.801242      0.305656      0.104329
      5.74248      5.71701      4.74684        -0.870656      0.016156      2.559303
      5.85534      9.47149      4.92583        -2.843072     -0.753097      0.316022
      9.52877      1.96486      4.62875        -0.096181     -0.156313      1.724336
      9.53777      5.75132      4.78821        -0.742281     -0.893287      1.877028
      9.44278      9.53525      4.68384         0.780400      0.133915      1.448812
     11.21075      1.79515      0.04645        -0.085028     -0.289282     -0.443416
      0.07873      5.56059      0.50684        -0.679640      0.712479      0.882663
      0.06631      9.45019      0.34150        -0.279289      0.749676      2.023630
      3.79321      2.02486      0.39518         0.248303     -1.187621      0.083364
      3.68832      5.64100      0.38398         0.231145      1.934283      0.626156
      3.69895      9.47416      0.44688         0.564251     -0.571011     -0.182338
      7.51589      1.87984      0.30779        -0.060282      1.516508      0.930150
      7.53875      5.73529      0.52231        -0.166425     -0.915773     -0.310282
      7.45956      9.40147      0.39095         0.040908     -0.693942     -0.274970
      0.20861      0.63881      2.22075         4.337135      2.001166      0.842728
     -0.01959      3.36354      2.02114        -0.231725      2.288100     -0.506647
     11.24205      7.57894      2.04705        -0.117054      0.230321     -0.023096
      4.05618      0.12308      1.87208        -1.404716     -1.106506      0.707783
      3.67963      3.77967      2.14026         0.154624      0.590517     -1.083732
      4.01910      7.57519      2.13554        -0.508186     -0.404985     -1.798877
      7.63165     -0.05327      1.93017        -0.465407      1.677149      0.154173
      7.86731      3.82614      1.91206        -1.065617     -0.105191      0.526351
      7.53108      7.70347      2.11330         0.607216     -4.134790     -0.599921
     11.19243      2.07922      4.41349         2.347412     -0.197012      1.479863
      0.05452      5.74729      4.39545        -0.515396     -0.381883      0.421474
      0.04010      9.53229      4.28168        -0.522203     -0.357984      0.025712
      3.72747      1.94991      4.34181        -1.257617     -0.302432     -1.405836
      3.85392      5.65640      4.33074        -1.205461     -0.083371     -0.284140
      3.75044      9.36714      4.56616         0.645622      0.367962     -1.081352
      7.49285      1.89294      4.31110        -0.122231      0.275260      0.613182
      7.54461      5.67795      4.49245         1.437779      0.293487     -1.437471
      7.56673      9.34014      4.34035         0.859523      0.216939      0.349238
      1.26336      1.67417      2.48122        -2.756327     -3.885987     -1.165437
      1.85636      5.66894      2.79347         0.996052      0.246611     -0.149844
      1.94658      9.16305      2.77707        -0.158000      1.521036     -0.171234
      5.65815      1.94430      2.77289         0.586681      0.401485      0.112943
      5.70642      5.73961      2.83764         0.920714     -0.819658     -1.575135
      5.63879      9.53137      2.82213         0.164208      0.069967      0.751655
      9.37340      1.71255      2.84879        -1.359936      0.172331     -1.288823
      9.49026      5.70698      2.90734        -1.465023     -0.092564     -0.728466
      9.50212      9.58480      2.79247        -0.427363      0.117615     -0.871258
      1.77767      0.01110      4.93961         0.377151      0.005651      0.715286
      1.71330      3.72667      5.12478         0.713271      0.237927      0.280110
      1.93687      7.40622      5.23313        -0.488933      2.486385     -0.124161
      5.65241     -0.03878      5.19690         0.365084      1.162156      0.439004
      5.64991      3.76083      5.27148         0.434710     -0.158225     -0.580655
      5.76942      7.51006      5.23243        -0.177749      1.381937     -0.480619
      9.40415     -0.05066      5.19465         0.194108      0.988379     -0.185422
      9.30664      3.93379      5.27491         0.676098     -0.502416     -1.115093
      9.69350      7.69292      5.19406        -0.434811     -1.484459      0.861338
      1.91682      1.74635      6.65721        -0.135546      1.174529     -0.609055
      1.97301      5.60670      6.75246        -0.232626     -0.183100      0.370349
      1.96841      9.45668      6.72767        -0.435637     -0.657834      0.004140
      5.60828      1.87529      6.82954         0.380801     -0.444214     -0.355825
      5.54487      5.76544      6.76656         0.530579     -2.657301      0.246551
      5.90338      9.46385      6.86091        -0.320293      0.271566     -0.386699
      9.38715      1.87646      6.74077         0.108189      0.307752     -0.026974
      9.45393      5.71755      6.93626         0.489044      0.464473     -1.057531
      9.12038      9.46392      6.83022         1.115026     -0.807008     -0.244388
      1.93686      0.14492      9.22414        -0.340268     -0.448929     -0.675980
      1.92669      3.64243      9.10878        -1.360801      0.227111      0.107684
      1.92168      7.68005      9.19201         0.974073     -0.784303     -0.001755
      5.71683     11.30589      9.18654        -1.936326      0.114696     -0.645126
      5.64067      3.83617      9.16900         0.984716      0.254574      0.371386
      5.66465      7.46817      9.12503         0.102640      0.202197      1.279235
      9.38056     11.16523      9.15068         1.617463      0.382744      0.022166
      9.39189      3.69188      9.07754        -0.425470      0.680598      1.459000
      9.43744      7.53432      9.32376         1.196124      0.203788     -1.066827
      0.02768     11.18548      7.54807        -0.270700      0.304561      0.849316
     -0.00557      3.62038      7.54478        -0.017674      0.563607      0.180866
      0.14474      7.45787      7.69767        -2.505187      0.482077     -0.865246
      3.75348     11.27517      7.58406         1.497254      0.129801      0.404809
      3.74374      3.73208      7.43330        -0.286318      0.031386      1.688633
      3.85377      7.53068      7.52351        -1.965152      0.639100      1.313088
      7.58328      0.20073      7.64662        -1.439123     -0.073742     -1.133697
      7.49340      3.74082      7.45964         1.716863      0.387627      1.308210
      7.60730      7.34315      7.55344         0.935004      0.594545      1.386598
 -----------------------------------------------------------------------------------
    total drift:                                0.048833      0.008730     -0.052385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1164.92128807 eV

  energy  without entropy=    -1164.92128807  energy(sigma->0) =    -1164.92128807
 
 d Force = 0.2517279E+01[-0.132E+01, 0.635E+01]  d Energy = 0.2529683E+01-0.124E-01
 d Force =-0.5366841E+02[-0.133E+03, 0.258E+02]  d Ewald  =-0.5418655E+02 0.518E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8159: real time    2.8293


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0688: real time    0.0858
    FEWALD:  cpu time    0.0123: real time    0.0127

 real space projection operators:
  total allocation   :      26262.11 KBytes
  max/ min on nodes  :       2197.52       2176.83

    ORTHCH:  cpu time    0.4387: real time    0.4411
     LOOP+:  cpu time 1479.2239: real time 1501.3476


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3243: real time    0.3288
    SETDIJ:  cpu time    2.4085: real time    2.4487
     EDDAV:  cpu time   58.7214: real time   59.4465
       DOS:  cpu time    0.0009: real time    0.0008
    CHARGE:  cpu time    0.1201: real time    0.1222
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5766: real time   62.3488

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.2140494E+02  (-0.1244984E+03)
 number of electron     852.0000002 magnetization       0.0000005
 augmentation part      164.5806683 magnetization      -0.0262525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25829.21563879
  -exchange      EXHF   =      2650.40883677
  -V(xc)+E(xc)   XCENC  =      3212.76588375
  PAW double counting   =    104074.05053264  -103118.10833639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.75734128
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.51634147 eV

  energy without entropy =    -1143.51634147  energy(sigma->0) =    -1143.51634147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3237
    SETDIJ:  cpu time    2.4388: real time    2.4454
     EDDAV:  cpu time   58.5466: real time   59.0832
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1214
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4288: real time   61.9754

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2471491E+02  (-0.1181032E+02)
 number of electron     851.9999994 magnetization       0.0000001
 augmentation part      164.2285041 magnetization      -0.0326367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25807.47276855
  -exchange      EXHF   =      2651.66568287
  -V(xc)+E(xc)   XCENC  =      3211.58205162
  PAW double counting   =    104254.64506257  -103299.74672262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.24428248
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1168.23125476 eV

  energy without entropy =    -1168.23125476  energy(sigma->0) =    -1168.23125476
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3188
    SETDIJ:  cpu time    2.4402: real time    2.4474
     EDDAV:  cpu time   58.1599: real time   59.4989
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1269: real time    0.1280
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.0467: real time   62.3954

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1251166E+01  (-0.1039938E+01)
 number of electron     851.9999990 magnetization       0.0000003
 augmentation part      164.4021866 magnetization      -0.0181260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25823.04097300
  -exchange      EXHF   =      2658.71625238
  -V(xc)+E(xc)   XCENC  =      3212.65550492
  PAW double counting   =    104336.02171793  -103380.91973437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13532.25491016
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.48242047 eV

  energy without entropy =    -1169.48242047  energy(sigma->0) =    -1169.48242047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3248: real time    0.3265
    SETDIJ:  cpu time    2.4048: real time    2.4458
     EDDAV:  cpu time   59.6431: real time   60.5102
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   62.4965: real time   63.4062

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.9555093E-01  (-0.1093282E+00)
 number of electron     851.9999988 magnetization       0.0000002
 augmentation part      164.2303926 magnetization      -0.0133621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25834.16174856
  -exchange      EXHF   =      2657.19584319
  -V(xc)+E(xc)   XCENC  =      3213.13573076
  PAW double counting   =    104291.57758584  -103337.09363944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.38036314
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.38686954 eV

  energy without entropy =    -1169.38686954  energy(sigma->0) =    -1169.38686954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3191
    SETDIJ:  cpu time    2.4300: real time    2.4306
     EDDAV:  cpu time   59.7009: real time   60.3198
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1269: real time    0.1274
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.5788: real time   63.1993

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.2713987E-01  (-0.2534181E-01)
 number of electron     851.9999987 magnetization       0.0000002
 augmentation part      164.1246001 magnetization      -0.0174874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25838.75524108
  -exchange      EXHF   =      2655.99435326
  -V(xc)+E(xc)   XCENC  =      3213.20176778
  PAW double counting   =    104272.06303828  -103316.42055329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.78281645
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35972967 eV

  energy without entropy =    -1169.35972967  energy(sigma->0) =    -1169.35972967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3217: real time    0.3256
    SETDIJ:  cpu time    2.4414: real time    2.4633
     EDDAV:  cpu time   59.6063: real time   60.2351
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1218
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4935: real time   63.1481

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.8453121E-02  (-0.7533208E-02)
 number of electron     851.9999986 magnetization       0.0000002
 augmentation part      164.1339198 magnetization      -0.0190921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25839.71940866
  -exchange      EXHF   =      2656.12441129
  -V(xc)+E(xc)   XCENC  =      3213.21614160
  PAW double counting   =    104284.99189920  -103328.36826692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.93577489
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35127655 eV

  energy without entropy =    -1169.35127655  energy(sigma->0) =    -1169.35127655
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3251: real time    0.3255
    SETDIJ:  cpu time    2.4491: real time    2.4496
     EDDAV:  cpu time   60.4724: real time   61.2746
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1187
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.3677: real time   64.1707

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.8082735E-03  (-0.2618143E-02)
 number of electron     851.9999986 magnetization       0.0000002
 augmentation part      164.1411630 magnetization      -0.0190063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.29049383
  -exchange      EXHF   =      2656.19991430
  -V(xc)+E(xc)   XCENC  =      3213.24024933
  PAW double counting   =    104287.36409377  -103330.25182823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.95212544
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35046827 eV

  energy without entropy =    -1169.35046827  energy(sigma->0) =    -1169.35046827
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3191
    SETDIJ:  cpu time    2.4318: real time    2.4326
     EDDAV:  cpu time   59.0499: real time   60.4868
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.1232: real time    0.1268
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.9278: real time   63.3695

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4607308E-04  (-0.9498187E-03)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1429476 magnetization      -0.0188595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.64092251
  -exchange      EXHF   =      2656.17985122
  -V(xc)+E(xc)   XCENC  =      3213.25413128
  PAW double counting   =    104287.96161813  -103330.58173209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.86309006
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35042220 eV

  energy without entropy =    -1169.35042220  energy(sigma->0) =    -1169.35042220
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3244: real time    0.3297
    SETDIJ:  cpu time    2.4236: real time    2.4527
     EDDAV:  cpu time   59.0847: real time   59.5505
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1392: real time    0.1394
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   61.9757: real time   62.4761

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.3791495E-03  (-0.5475444E-03)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1455716 magnetization      -0.0188519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.75253124
  -exchange      EXHF   =      2656.18025074
  -V(xc)+E(xc)   XCENC  =      3213.25999425
  PAW double counting   =    104288.54627491  -103331.02772249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.89678934
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35080135 eV

  energy without entropy =    -1169.35080135  energy(sigma->0) =    -1169.35080135
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3210
    SETDIJ:  cpu time    2.4275: real time    2.4335
     EDDAV:  cpu time   58.8458: real time   60.4180
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1232
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7182: real time   63.2979

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.2812550E-03  (-0.3007941E-03)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1470109 magnetization      -0.0188684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.79062415
  -exchange      EXHF   =      2656.18857658
  -V(xc)+E(xc)   XCENC  =      3213.26352386
  PAW double counting   =    104288.57732848  -103331.00149589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.92811331
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35108260 eV

  energy without entropy =    -1169.35108260  energy(sigma->0) =    -1169.35108260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3189
    SETDIJ:  cpu time    2.4341: real time    2.4354
     EDDAV:  cpu time   58.9991: real time   59.7767
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1188
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8728: real time   62.6522

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1788810E-03  (-0.1837818E-03)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1473563 magnetization      -0.0187968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.80621512
  -exchange      EXHF   =      2656.18866177
  -V(xc)+E(xc)   XCENC  =      3213.26500842
  PAW double counting   =    104288.37456757  -103330.77229895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.94070700
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35126149 eV

  energy without entropy =    -1169.35126149  energy(sigma->0) =    -1169.35126149
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3190
    SETDIJ:  cpu time    2.4369: real time    2.4377
     EDDAV:  cpu time   58.4136: real time   58.9516
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1290: real time    0.1294
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.3003: real time   61.8399

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) :-0.1168126E-03  (-0.1161728E-03)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1475759 magnetization      -0.0187330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.81147274
  -exchange      EXHF   =      2656.18790174
  -V(xc)+E(xc)   XCENC  =      3213.26545227
  PAW double counting   =    104288.26643617  -103330.65083331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.94858424
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35137830 eV

  energy without entropy =    -1169.35137830  energy(sigma->0) =    -1169.35137830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3634: real time    0.3643
    SETDIJ:  cpu time    2.4818: real time    2.5149
     EDDAV:  cpu time   58.6504: real time   59.4021
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1202
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.6182: real time   62.4039

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.8580137E-04  (-0.7873959E-04)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1475964 magnetization      -0.0186788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.81682687
  -exchange      EXHF   =      2656.18676414
  -V(xc)+E(xc)   XCENC  =      3213.26547087
  PAW double counting   =    104288.17619219  -103330.55353603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.94925023
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35146410 eV

  energy without entropy =    -1169.35146410  energy(sigma->0) =    -1169.35146410
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3207
    SETDIJ:  cpu time    2.4331: real time    2.4396
     EDDAV:  cpu time   58.9548: real time   59.6640
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1235: real time    0.1239
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8337: real time   62.5508

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.6673258E-04  (-0.5486529E-04)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1475404 magnetization      -0.0186331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.82330112
  -exchange      EXHF   =      2656.18500540
  -V(xc)+E(xc)   XCENC  =      3213.26525217
  PAW double counting   =    104288.13656450  -103330.50973499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.94503863
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35153083 eV

  energy without entropy =    -1169.35153083  energy(sigma->0) =    -1169.35153083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3204: real time    0.3217
    SETDIJ:  cpu time    2.5326: real time    2.5398
     EDDAV:  cpu time   58.1264: real time   58.9503
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1216
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.1026: real time   61.9361

 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.5116580E-04  (-0.3862051E-04)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1474467 magnetization      -0.0185966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.83125636
  -exchange      EXHF   =      2656.18296077
  -V(xc)+E(xc)   XCENC  =      3213.26490912
  PAW double counting   =    104288.12621783  -103330.49606491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.93807027
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35158200 eV

  energy without entropy =    -1169.35158200  energy(sigma->0) =    -1169.35158200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3208
    SETDIJ:  cpu time    2.4083: real time    2.4384
     EDDAV:  cpu time   58.1951: real time   59.0470
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1229
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.0487: real time   61.9315

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3793686E-04  (-0.2735157E-04)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1473938 magnetization      -0.0185606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.83929532
  -exchange      EXHF   =      2656.18119916
  -V(xc)+E(xc)   XCENC  =      3213.26454982
  PAW double counting   =    104288.14830285  -103330.51549765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.93060061
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35161994 eV

  energy without entropy =    -1169.35161994  energy(sigma->0) =    -1169.35161994
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3179
    SETDIJ:  cpu time    2.4211: real time    2.4374
     EDDAV:  cpu time   58.1711: real time   58.7755
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1555: real time    0.1562
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0673: real time   61.6893

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.2740925E-04  (-0.1930007E-04)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1473436 magnetization      -0.0185264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.84812938
  -exchange      EXHF   =      2656.17979013
  -V(xc)+E(xc)   XCENC  =      3213.26426702
  PAW double counting   =    104288.17503272  -103330.54007311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.92225655
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35164734 eV

  energy without entropy =    -1169.35164734  energy(sigma->0) =    -1169.35164734
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3315: real time    0.3450
    SETDIJ:  cpu time    2.4301: real time    2.4457
     EDDAV:  cpu time   57.3877: real time   58.0913
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1215: real time    0.1221
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.2731: real time   61.0064

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1958545E-04  (-0.1354027E-04)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1473166 magnetization      -0.0185113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.85684865
  -exchange      EXHF   =      2656.17880158
  -V(xc)+E(xc)   XCENC  =      3213.26407042
  PAW double counting   =    104288.20810878  -103330.57147738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.91404350
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35166693 eV

  energy without entropy =    -1169.35166693  energy(sigma->0) =    -1169.35166693
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3225: real time    0.3243
    SETDIJ:  cpu time    2.4318: real time    2.4435
     EDDAV:  cpu time   58.4798: real time   59.1715
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1236: real time    0.1244
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   61.3609: real time   62.0669

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1392979E-04  (-0.9501621E-05)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1472884 magnetization      -0.0184796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.86507096
  -exchange      EXHF   =      2656.17807469
  -V(xc)+E(xc)   XCENC  =      3213.26394548
  PAW double counting   =    104288.23471572  -103330.59686057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.90620704
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35168086 eV

  energy without entropy =    -1169.35168086  energy(sigma->0) =    -1169.35168086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3233
    SETDIJ:  cpu time    2.4279: real time    2.4400
     EDDAV:  cpu time   56.8014: real time   57.5014
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.5521: real time   60.2656

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9896219E-05  (-0.6708973E-05)
 number of electron     851.9999985 magnetization       0.0000002
 augmentation part      164.1472884 magnetization      -0.0184796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58171.47740105
  -Hartree energ DENC   =    -25840.87247291
  -exchange      EXHF   =      2656.17758335
  -V(xc)+E(xc)   XCENC  =      3213.26387504
  PAW double counting   =    104288.26113346  -103330.62238315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13514.89914837
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.35169076 eV

  energy without entropy =    -1169.35169076  energy(sigma->0) =    -1169.35169076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.4913       2 -72.5802       3 -71.8306       4 -72.6119       5 -72.8167
       6 -72.0319       7 -72.3499       8 -71.9985       9 -72.2670      10 -71.9720
      11 -72.6383      12 -72.5579      13 -72.4296      14 -72.7206      15 -72.4098
      16 -72.5015      17 -72.1280      18 -72.6201      19 -72.6089      20 -72.5401
      21 -72.7565      22 -72.2345      23 -72.1253      24 -72.3795      25 -72.0086
      26 -72.4569      27 -72.5223      28 -72.4004      29 -72.3099      30 -72.4737
      31 -72.2961      32 -72.5328      33 -72.2285      34 -72.3500      35 -72.1522
      36 -63.9249      37 -63.8827      38 -64.2036      39 -64.0438      40 -64.3340
      41 -64.4105      42 -64.1074      43 -64.1543      44 -63.7023      45 -66.7658
      46 -64.2391      47 -64.6250      48 -64.3264      49 -63.6875      50 -64.4125
      51 -63.8552      52 -64.2836      53 -63.7364      54 -64.3201      55 -64.3395
      56 -64.2027      57 -64.1616      58 -64.0886      59 -63.8539      60 -64.2823
      61 -63.8124      62 -64.4620      63 -67.1112      64 -64.0226      65 -63.9285
      66 -64.7371      67 -64.3896      68 -64.4818      69 -64.4796      70 -64.1554
      71 -64.2762      72 -63.8786      73 -64.2054      74 -64.5204      75 -64.0702
      76 -63.8958      77 -64.1199      78 -64.2182      79 -64.0388      80 -64.1679
      81 -64.8317      82 -64.0224      83 -64.2917      84 -64.5979      85 -63.8236
      86 -64.1095      87 -63.8667      88 -63.7485      89 -63.7807      90 -64.3641
      91 -64.1432      92 -64.0106      93 -64.5629      94 -63.9843      95 -64.1408
      96 -64.1365      97 -64.1582      98 -64.1632      99 -64.5898     100 -63.6978
     101 -64.1268     102 -64.4409     103 -63.9710     104 -64.3427     105 -64.3501
     106 -64.0676     107 -64.4019
 
 
 
 E-fermi :   3.1936     XC(G=0):  -8.7523     alpha+bet :-12.3988

 Fermi energy:         3.1936215497

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7533      1.00000
      2     -58.7132      1.00000
      3     -58.6688      1.00000
      4     -58.6056      1.00000
      5     -58.5844      1.00000
      6     -58.5694      1.00000
      7     -58.5574      1.00000
      8     -58.5545      1.00000
      9     -58.5324      1.00000
     10     -58.5101      1.00000
     11     -58.5032      1.00000
     12     -58.4927      1.00000
     13     -58.4628      1.00000
     14     -58.4572      1.00000
     15     -58.4527      1.00000
     16     -58.4141      1.00000
     17     -58.3869      1.00000
     18     -58.3805      1.00000
     19     -58.3729      1.00000
     20     -58.3509      1.00000
     21     -58.3267      1.00000
     22     -58.3156      1.00000
     23     -58.2807      1.00000
     24     -58.2799      1.00000
     25     -58.2609      1.00000
     26     -58.2365      1.00000
     27     -58.2179      1.00000
     28     -58.1651      1.00000
     29     -58.1399      1.00000
     30     -58.1174      1.00000
     31     -58.0734      1.00000
     32     -58.0113      1.00000
     33     -57.9962      1.00000
     34     -57.9354      1.00000
     35     -57.9169      1.00000
     36     -33.4596      1.00000
     37     -33.4481      1.00000
     38     -33.4089      1.00000
     39     -33.3790      1.00000
     40     -33.3747      1.00000
     41     -33.3702      1.00000
     42     -33.3584      1.00000
     43     -33.3439      1.00000
     44     -33.3423      1.00000
     45     -33.3213      1.00000
     46     -33.3183      1.00000
     47     -33.3065      1.00000
     48     -33.2919      1.00000
     49     -33.2781      1.00000
     50     -33.2644      1.00000
     51     -33.2509      1.00000
     52     -33.2337      1.00000
     53     -33.2301      1.00000
     54     -33.2201      1.00000
     55     -33.2153      1.00000
     56     -33.2019      1.00000
     57     -33.1924      1.00000
     58     -33.1867      1.00000
     59     -33.1865      1.00000
     60     -33.1734      1.00000
     61     -33.1701      1.00000
     62     -33.1650      1.00000
     63     -33.1589      1.00000
     64     -33.1540      1.00000
     65     -33.1491      1.00000
     66     -33.1454      1.00000
     67     -33.1426      1.00000
     68     -33.1353      1.00000
     69     -33.1310      1.00000
     70     -33.1281      1.00000
     71     -33.1217      1.00000
     72     -33.1190      1.00000
     73     -33.1177      1.00000
     74     -33.1082      1.00000
     75     -33.1009      1.00000
     76     -33.0960      1.00000
     77     -33.0896      1.00000
     78     -33.0854      1.00000
     79     -33.0766      1.00000
     80     -33.0661      1.00000
     81     -33.0604      1.00000
     82     -33.0534      1.00000
     83     -33.0500      1.00000
     84     -33.0454      1.00000
     85     -33.0344      1.00000
     86     -33.0335      1.00000
     87     -33.0125      1.00000
     88     -33.0061      1.00000
     89     -33.0013      1.00000
     90     -32.9957      1.00000
     91     -32.9891      1.00000
     92     -32.9810      1.00000
     93     -32.9674      1.00000
     94     -32.9647      1.00000
     95     -32.9572      1.00000
     96     -32.9512      1.00000
     97     -32.9488      1.00000
     98     -32.9429      1.00000
     99     -32.9374      1.00000
    100     -32.9254      1.00000
    101     -32.9230      1.00000
    102     -32.9179      1.00000
    103     -32.9125      1.00000
    104     -32.8937      1.00000
    105     -32.8867      1.00000
    106     -32.8778      1.00000
    107     -32.8765      1.00000
    108     -32.8746      1.00000
    109     -32.8734      1.00000
    110     -32.8706      1.00000
    111     -32.8635      1.00000
    112     -32.8498      1.00000
    113     -32.8474      1.00000
    114     -32.8430      1.00000
    115     -32.8382      1.00000
    116     -32.8222      1.00000
    117     -32.7991      1.00000
    118     -32.7963      1.00000
    119     -32.7844      1.00000
    120     -32.7766      1.00000
    121     -32.7593      1.00000
    122     -32.7499      1.00000
    123     -32.7448      1.00000
    124     -32.7419      1.00000
    125     -32.7254      1.00000
    126     -32.7210      1.00000
    127     -32.6726      1.00000
    128     -32.6695      1.00000
    129     -32.6556      1.00000
    130     -32.6381      1.00000
    131     -32.6366      1.00000
    132     -32.6304      1.00000
    133     -32.6168      1.00000
    134     -32.6042      1.00000
    135     -32.5887      1.00000
    136     -32.5753      1.00000
    137     -32.5414      1.00000
    138     -32.5309      1.00000
    139     -32.4736      1.00000
    140     -32.4678      1.00000
    141     -23.8565      1.00000
    142     -17.1812      1.00000
    143     -16.8824      1.00000
    144     -16.8487      1.00000
    145     -16.7717      1.00000
    146     -16.7085      1.00000
    147     -16.6584      1.00000
    148     -16.6068      1.00000
    149     -16.5271      1.00000
    150     -16.5210      1.00000
    151     -16.4479      1.00000
    152     -16.4002      1.00000
    153     -16.3985      1.00000
    154     -16.3364      1.00000
    155     -16.2637      1.00000
    156     -16.2317      1.00000
    157     -16.1955      1.00000
    158     -16.1695      1.00000
    159     -16.0827      1.00000
    160     -16.0714      1.00000
    161     -16.0563      1.00000
    162     -16.0341      1.00000
    163     -15.9968      1.00000
    164     -15.9749      1.00000
    165     -15.9585      1.00000
    166     -15.9423      1.00000
    167     -15.9355      1.00000
    168     -15.9230      1.00000
    169     -15.9049      1.00000
    170     -15.8994      1.00000
    171     -15.8676      1.00000
    172     -15.8600      1.00000
    173     -15.8421      1.00000
    174     -15.8106      1.00000
    175     -15.7984      1.00000
    176     -15.7782      1.00000
    177     -15.7768      1.00000
    178     -15.7418      1.00000
    179     -15.7326      1.00000
    180     -15.7025      1.00000
    181     -15.6988      1.00000
    182     -15.6782      1.00000
    183     -15.6490      1.00000
    184     -15.6268      1.00000
    185     -15.6085      1.00000
    186     -15.5851      1.00000
    187     -15.5812      1.00000
    188     -15.5629      1.00000
    189     -15.5522      1.00000
    190     -15.5029      1.00000
    191     -15.4887      1.00000
    192     -15.4845      1.00000
    193     -15.4562      1.00000
    194     -15.4467      1.00000
    195     -15.4080      1.00000
    196     -15.3805      1.00000
    197     -15.3726      1.00000
    198     -15.3508      1.00000
    199     -15.3318      1.00000
    200     -15.3200      1.00000
    201     -15.2687      1.00000
    202     -15.2357      1.00000
    203     -15.2285      1.00000
    204     -15.2166      1.00000
    205     -15.1955      1.00000
    206     -15.1813      1.00000
    207     -15.1345      1.00000
    208     -15.1093      1.00000
    209     -15.0945      1.00000
    210     -15.0882      1.00000
    211     -15.0699      1.00000
    212     -11.8279      1.00000
    213      -4.6315      1.00000
    214      -4.0838      1.00000
    215      -3.2226      1.00000
    216      -3.1465      1.00000
    217      -3.1140      1.00000
    218      -3.0503      1.00000
    219      -3.0333      1.00000
    220      -2.9925      1.00000
    221      -2.9879      1.00000
    222      -2.9516      1.00000
    223      -2.9272      1.00000
    224      -2.8841      1.00000
    225      -2.8518      1.00000
    226      -2.8277      1.00000
    227      -2.8153      1.00000
    228      -2.8006      1.00000
    229      -2.7539      1.00000
    230      -2.7519      1.00000
    231      -2.7185      1.00000
    232      -2.7008      1.00000
    233      -2.6803      1.00000
    234      -2.6256      1.00000
    235      -2.5830      1.00000
    236      -2.5367      1.00000
    237      -2.5142      1.00000
    238      -2.4977      1.00000
    239      -2.4000      1.00000
    240      -2.3594      1.00000
    241      -2.3275      1.00000
    242      -2.3042      1.00000
    243      -2.2712      1.00000
    244      -2.1966      1.00000
    245      -2.1607      1.00000
    246      -2.1488      1.00000
    247      -2.0985      1.00000
    248      -2.0655      1.00000
    249      -2.0411      1.00000
    250      -2.0054      1.00000
    251      -1.9954      1.00000
    252      -1.9656      1.00000
    253      -1.9589      1.00000
    254      -1.9322      1.00000
    255      -1.9237      1.00000
    256      -1.9031      1.00000
    257      -1.8842      1.00000
    258      -1.8727      1.00000
    259      -1.8461      1.00000
    260      -1.8286      1.00000
    261      -1.8220      1.00000
    262      -1.8062      1.00000
    263      -1.7898      1.00000
    264      -1.7846      1.00000
    265      -1.7513      1.00000
    266      -1.7428      1.00000
    267      -1.7242      1.00000
    268      -1.7136      1.00000
    269      -1.6795      1.00000
    270      -1.6703      1.00000
    271      -1.6418      1.00000
    272      -1.6411      1.00000
    273      -1.6299      1.00000
    274      -1.6204      1.00000
    275      -1.5961      1.00000
    276      -1.5844      1.00000
    277      -1.5504      1.00000
    278      -1.5338      1.00000
    279      -1.5145      1.00000
    280      -1.4998      1.00000
    281      -1.4716      1.00000
    282      -1.4669      1.00000
    283      -1.4389      1.00000
    284      -1.3956      1.00000
    285      -1.3757      1.00000
    286      -1.3474      1.00000
    287      -1.3362      1.00000
    288      -1.3082      1.00000
    289      -1.3003      1.00000
    290      -1.2801      1.00000
    291      -1.2610      1.00000
    292      -1.2258      1.00000
    293      -1.2087      1.00000
    294      -1.1879      1.00000
    295      -1.1753      1.00000
    296      -1.1521      1.00000
    297      -1.1451      1.00000
    298      -1.1327      1.00000
    299      -1.1122      1.00000
    300      -1.0875      1.00000
    301      -1.0821      1.00000
    302      -1.0607      1.00000
    303      -1.0497      1.00000
    304      -1.0245      1.00000
    305      -1.0121      1.00000
    306      -1.0086      1.00000
    307      -0.9721      1.00000
    308      -0.9713      1.00000
    309      -0.9336      1.00000
    310      -0.9186      1.00000
    311      -0.9096      1.00000
    312      -0.8858      1.00000
    313      -0.8497      1.00000
    314      -0.8388      1.00000
    315      -0.8351      1.00000
    316      -0.8056      1.00000
    317      -0.7856      1.00000
    318      -0.7451      1.00000
    319      -0.7292      1.00000
    320      -0.6997      1.00000
    321      -0.6987      1.00000
    322      -0.6181      1.00000
    323      -0.5877      1.00000
    324      -0.5588      1.00000
    325      -0.5252      1.00000
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    567      10.1886      0.00000
    568      10.2197      0.00000
 Fermi energy:         3.1936215497

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7528      1.00000
      2     -58.7133      1.00000
      3     -58.6688      1.00000
      4     -58.6054      1.00000
      5     -58.5851      1.00000
      6     -58.5702      1.00000
      7     -58.5576      1.00000
      8     -58.5551      1.00000
      9     -58.5322      1.00000
     10     -58.5047      1.00000
     11     -58.5031      1.00000
     12     -58.4927      1.00000
     13     -58.4635      1.00000
     14     -58.4630      1.00000
     15     -58.4526      1.00000
     16     -58.4141      1.00000
     17     -58.3872      1.00000
     18     -58.3805      1.00000
     19     -58.3732      1.00000
     20     -58.3511      1.00000
     21     -58.3271      1.00000
     22     -58.3161      1.00000
     23     -58.2869      1.00000
     24     -58.2803      1.00000
     25     -58.2610      1.00000
     26     -58.2345      1.00000
     27     -58.2179      1.00000
     28     -58.1651      1.00000
     29     -58.1399      1.00000
     30     -58.1174      1.00000
     31     -58.0769      1.00000
     32     -58.0114      1.00000
     33     -57.9985      1.00000
     34     -57.9781      1.00000
     35     -57.9175      1.00000
     36     -33.4594      1.00000
     37     -33.4481      1.00000
     38     -33.4087      1.00000
     39     -33.3797      1.00000
     40     -33.3743      1.00000
     41     -33.3677      1.00000
     42     -33.3582      1.00000
     43     -33.3436      1.00000
     44     -33.3422      1.00000
     45     -33.3226      1.00000
     46     -33.3185      1.00000
     47     -33.3061      1.00000
     48     -33.2930      1.00000
     49     -33.2783      1.00000
     50     -33.2667      1.00000
     51     -33.2508      1.00000
     52     -33.2343      1.00000
     53     -33.2307      1.00000
     54     -33.2203      1.00000
     55     -33.2157      1.00000
     56     -33.2024      1.00000
     57     -33.1931      1.00000
     58     -33.1863      1.00000
     59     -33.1860      1.00000
     60     -33.1734      1.00000
     61     -33.1701      1.00000
     62     -33.1653      1.00000
     63     -33.1579      1.00000
     64     -33.1540      1.00000
     65     -33.1495      1.00000
     66     -33.1463      1.00000
     67     -33.1438      1.00000
     68     -33.1354      1.00000
     69     -33.1312      1.00000
     70     -33.1278      1.00000
     71     -33.1223      1.00000
     72     -33.1194      1.00000
     73     -33.1180      1.00000
     74     -33.1085      1.00000
     75     -33.1007      1.00000
     76     -33.0984      1.00000
     77     -33.0913      1.00000
     78     -33.0856      1.00000
     79     -33.0750      1.00000
     80     -33.0650      1.00000
     81     -33.0614      1.00000
     82     -33.0536      1.00000
     83     -33.0501      1.00000
     84     -33.0463      1.00000
     85     -33.0350      1.00000
     86     -33.0340      1.00000
     87     -33.0130      1.00000
     88     -33.0065      1.00000
     89     -33.0017      1.00000
     90     -32.9960      1.00000
     91     -32.9887      1.00000
     92     -32.9808      1.00000
     93     -32.9677      1.00000
     94     -32.9650      1.00000
     95     -32.9581      1.00000
     96     -32.9526      1.00000
     97     -32.9494      1.00000
     98     -32.9450      1.00000
     99     -32.9410      1.00000
    100     -32.9301      1.00000
    101     -32.9239      1.00000
    102     -32.9185      1.00000
    103     -32.9144      1.00000
    104     -32.8945      1.00000
    105     -32.8867      1.00000
    106     -32.8782      1.00000
    107     -32.8772      1.00000
    108     -32.8760      1.00000
    109     -32.8742      1.00000
    110     -32.8713      1.00000
    111     -32.8645      1.00000
    112     -32.8512      1.00000
    113     -32.8483      1.00000
    114     -32.8433      1.00000
    115     -32.8387      1.00000
    116     -32.8225      1.00000
    117     -32.7994      1.00000
    118     -32.7965      1.00000
    119     -32.7846      1.00000
    120     -32.7771      1.00000
    121     -32.7592      1.00000
    122     -32.7499      1.00000
    123     -32.7449      1.00000
    124     -32.7421      1.00000
    125     -32.7255      1.00000
    126     -32.7211      1.00000
    127     -32.6895      1.00000
    128     -32.6796      1.00000
    129     -32.6696      1.00000
    130     -32.6558      1.00000
    131     -32.6380      1.00000
    132     -32.6334      1.00000
    133     -32.6185      1.00000
    134     -32.6069      1.00000
    135     -32.5897      1.00000
    136     -32.5755      1.00000
    137     -32.5707      1.00000
    138     -32.5309      1.00000
    139     -32.5089      1.00000
    140     -32.4735      1.00000
    141     -24.4601      1.00000
    142     -17.1790      1.00000
    143     -16.8782      1.00000
    144     -16.8476      1.00000
    145     -16.7700      1.00000
    146     -16.7044      1.00000
    147     -16.6554      1.00000
    148     -16.6028      1.00000
    149     -16.5246      1.00000
    150     -16.5192      1.00000
    151     -16.4385      1.00000
    152     -16.3990      1.00000
    153     -16.3936      1.00000
    154     -16.3347      1.00000
    155     -16.2631      1.00000
    156     -16.2157      1.00000
    157     -16.1890      1.00000
    158     -16.1679      1.00000
    159     -16.0812      1.00000
    160     -16.0696      1.00000
    161     -16.0548      1.00000
    162     -16.0320      1.00000
    163     -15.9835      1.00000
    164     -15.9733      1.00000
    165     -15.9571      1.00000
    166     -15.9401      1.00000
    167     -15.9248      1.00000
    168     -15.9139      1.00000
    169     -15.8990      1.00000
    170     -15.8690      1.00000
    171     -15.8621      1.00000
    172     -15.8577      1.00000
    173     -15.8112      1.00000
    174     -15.8050      1.00000
    175     -15.7903      1.00000
    176     -15.7770      1.00000
    177     -15.7535      1.00000
    178     -15.7317      1.00000
    179     -15.7168      1.00000
    180     -15.6983      1.00000
    181     -15.6777      1.00000
    182     -15.6507      1.00000
    183     -15.6302      1.00000
    184     -15.6089      1.00000
    185     -15.5849      1.00000
    186     -15.5804      1.00000
    187     -15.5629      1.00000
    188     -15.5536      1.00000
    189     -15.5336      1.00000
    190     -15.4963      1.00000
    191     -15.4841      1.00000
    192     -15.4559      1.00000
    193     -15.4488      1.00000
    194     -15.4141      1.00000
    195     -15.3849      1.00000
    196     -15.3689      1.00000
    197     -15.3533      1.00000
    198     -15.3422      1.00000
    199     -15.3232      1.00000
    200     -15.2659      1.00000
    201     -15.2351      1.00000
    202     -15.2292      1.00000
    203     -15.2164      1.00000
    204     -15.1973      1.00000
    205     -15.1861      1.00000
    206     -15.1423      1.00000
    207     -15.1092      1.00000
    208     -15.0888      1.00000
    209     -15.0736      1.00000
    210     -15.0301      1.00000
    211     -14.1654      1.00000
    212     -12.7257      1.00000
    213      -5.0473      1.00000
    214      -4.7378      1.00000
    215      -3.9221      1.00000
    216      -3.1732      1.00000
    217      -3.1453      1.00000
    218      -3.0847      1.00000
    219      -3.0497      1.00000
    220      -2.9978      1.00000
    221      -2.9873      1.00000
    222      -2.9517      1.00000
    223      -2.9277      1.00000
    224      -2.8854      1.00000
    225      -2.8518      1.00000
    226      -2.8301      1.00000
    227      -2.8158      1.00000
    228      -2.8048      1.00000
    229      -2.7600      1.00000
    230      -2.7502      1.00000
    231      -2.7162      1.00000
    232      -2.7019      1.00000
    233      -2.6794      1.00000
    234      -2.6240      1.00000
    235      -2.5810      1.00000
    236      -2.5348      1.00000
    237      -2.5270      1.00000
    238      -2.4976      1.00000
    239      -2.4052      1.00000
    240      -2.3604      1.00000
    241      -2.3305      1.00000
    242      -2.3167      1.00000
    243      -2.2852      1.00000
    244      -2.1895      1.00000
    245      -2.1638      1.00000
    246      -2.1524      1.00000
    247      -2.0929      1.00000
    248      -2.0711      1.00000
    249      -2.0415      1.00000
    250      -2.0336      1.00000
    251      -1.9944      1.00000
    252      -1.9680      1.00000
    253      -1.9580      1.00000
    254      -1.9309      1.00000
    255      -1.9238      1.00000
    256      -1.9011      1.00000
    257      -1.8814      1.00000
    258      -1.8690      1.00000
    259      -1.8479      1.00000
    260      -1.8288      1.00000
    261      -1.8201      1.00000
    262      -1.8077      1.00000
    263      -1.7878      1.00000
    264      -1.7848      1.00000
    265      -1.7504      1.00000
    266      -1.7414      1.00000
    267      -1.7238      1.00000
    268      -1.7117      1.00000
    269      -1.6861      1.00000
    270      -1.6704      1.00000
    271      -1.6452      1.00000
    272      -1.6357      1.00000
    273      -1.6241      1.00000
    274      -1.6080      1.00000
    275      -1.5949      1.00000
    276      -1.5814      1.00000
    277      -1.5439      1.00000
    278      -1.5337      1.00000
    279      -1.5142      1.00000
    280      -1.4989      1.00000
    281      -1.4767      1.00000
    282      -1.4433      1.00000
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    285      -1.3741      1.00000
    286      -1.3485      1.00000
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    289      -1.2971      1.00000
    290      -1.2748      1.00000
    291      -1.2649      1.00000
    292      -1.2167      1.00000
    293      -1.2010      1.00000
    294      -1.1866      1.00000
    295      -1.1768      1.00000
    296      -1.1487      1.00000
    297      -1.1442      1.00000
    298      -1.1311      1.00000
    299      -1.1164      1.00000
    300      -1.0851      1.00000
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    353       0.3753      1.00000
    354       0.4123      1.00000
    355       0.4295      1.00000
    356       0.4489      1.00000
    357       0.4532      1.00000
    358       0.5005      1.00000
    359       0.5513      1.00000
    360       0.5534      1.00000
    361       0.5753      1.00000
    362       0.5961      1.00000
    363       0.6110      1.00000
    364       0.6245      1.00000
    365       0.6538      1.00000
    366       0.7001      1.00000
    367       0.7364      1.00000
    368       0.7602      1.00000
    369       0.8063      1.00000
    370       0.8273      1.00000
    371       0.8492      1.00000
    372       0.8912      1.00000
    373       0.9056      1.00000
    374       0.9621      1.00000
    375       0.9714      1.00000
    376       0.9835      1.00000
    377       1.0265      1.00000
    378       1.0585      1.00000
    379       1.0663      1.00000
    380       1.0949      1.00000
    381       1.1591      1.00000
    382       1.1684      1.00000
    383       1.1825      1.00000
    384       1.2074      1.00000
    385       1.2247      1.00000
    386       1.2475      1.00000
    387       1.2601      1.00000
    388       1.2904      1.00000
    389       1.3119      1.00000
    390       1.3231      1.00000
    391       1.3459      1.00000
    392       1.3799      1.00000
    393       1.3949      1.00000
    394       1.4081      1.00000
    395       1.4410      1.00000
    396       1.4517      1.00000
    397       1.4751      1.00000
    398       1.4850      1.00000
    399       1.5042      1.00000
    400       1.5356      1.00000
    401       1.5542      1.00000
    402       1.5879      1.00000
    403       1.5944      1.00000
    404       1.6169      1.00000
    405       1.6557      1.00000
    406       1.6869      1.00000
    407       1.7019      1.00000
    408       1.7314      1.00000
    409       1.8001      1.00000
    410       1.8430      1.00000
    411       1.8782      1.00000
    412       1.8941      1.00000
    413       1.9359      1.00000
    414       1.9584      1.00000
    415       1.9841      1.00000
    416       2.0376      1.00000
    417       2.0542      1.00000
    418       2.0743      1.00000
    419       2.1224      1.00000
    420       2.1303      1.00000
    421       2.1544      1.00000
    422       2.1726      1.00000
    423       2.2231      1.00000
    424       2.2487      1.00000
    425       2.3025      1.00000
    426       2.9246      1.00000
    427       4.6704      0.00000
    428       6.0382      0.00000
    429       6.3569      0.00000
    430       6.3788      0.00000
    431       6.6907      0.00000
    432       6.7209      0.00000
    433       6.7492      0.00000
    434       6.7669      0.00000
    435       6.8236      0.00000
    436       6.8286      0.00000
    437       6.8559      0.00000
    438       6.8596      0.00000
    439       6.9009      0.00000
    440       6.9140      0.00000
    441       6.9399      0.00000
    442       6.9516      0.00000
    443       7.0032      0.00000
    444       7.0179      0.00000
    445       7.0398      0.00000
    446       7.0655      0.00000
    447       7.0800      0.00000
    448       7.0852      0.00000
    449       7.1204      0.00000
    450       7.1319      0.00000
    451       7.1481      0.00000
    452       7.1615      0.00000
    453       7.1758      0.00000
    454       7.1844      0.00000
    455       7.1976      0.00000
    456       7.2132      0.00000
    457       7.2378      0.00000
    458       7.2483      0.00000
    459       7.2592      0.00000
    460       7.2707      0.00000
    461       7.3008      0.00000
    462       7.3119      0.00000
    463       7.3425      0.00000
    464       7.3621      0.00000
    465       7.3784      0.00000
    466       7.3826      0.00000
    467       7.4038      0.00000
    468       7.4228      0.00000
    469       7.4333      0.00000
    470       7.4519      0.00000
    471       7.4666      0.00000
    472       7.4737      0.00000
    473       7.4823      0.00000
    474       7.5204      0.00000
    475       7.5415      0.00000
    476       7.5489      0.00000
    477       7.5677      0.00000
    478       7.5769      0.00000
    479       7.5890      0.00000
    480       7.6024      0.00000
    481       7.6254      0.00000
    482       7.6392      0.00000
    483       7.6564      0.00000
    484       7.6747      0.00000
    485       7.7125      0.00000
    486       7.7187      0.00000
    487       7.7402      0.00000
    488       7.7541      0.00000
    489       7.7877      0.00000
    490       7.8040      0.00000
    491       7.8147      0.00000
    492       7.8383      0.00000
    493       7.8462      0.00000
    494       7.8713      0.00000
    495       7.8991      0.00000
    496       7.9186      0.00000
    497       7.9583      0.00000
    498       7.9710      0.00000
    499       8.0056      0.00000
    500       8.0223      0.00000
    501       8.0281      0.00000
    502       8.0560      0.00000
    503       8.0887      0.00000
    504       8.1162      0.00000
    505       8.1592      0.00000
    506       8.1807      0.00000
    507       8.2002      0.00000
    508       8.2208      0.00000
    509       8.2419      0.00000
    510       8.2976      0.00000
    511       8.3100      0.00000
    512       8.3251      0.00000
    513       8.3441      0.00000
    514       8.3788      0.00000
    515       8.3938      0.00000
    516       8.4174      0.00000
    517       8.4394      0.00000
    518       8.4565      0.00000
    519       8.4656      0.00000
    520       8.5199      0.00000
    521       8.5413      0.00000
    522       8.5548      0.00000
    523       8.5856      0.00000
    524       8.6011      0.00000
    525       8.6196      0.00000
    526       8.6575      0.00000
    527       8.6889      0.00000
    528       8.7653      0.00000
    529       8.7814      0.00000
    530       8.8133      0.00000
    531       8.8471      0.00000
    532       8.8554      0.00000
    533       8.8793      0.00000
    534       8.9243      0.00000
    535       8.9910      0.00000
    536       9.0060      0.00000
    537       9.0200      0.00000
    538       9.0636      0.00000
    539       9.0793      0.00000
    540       9.1431      0.00000
    541       9.1730      0.00000
    542       9.2462      0.00000
    543       9.2493      0.00000
    544       9.2698      0.00000
    545       9.3112      0.00000
    546       9.3729      0.00000
    547       9.4300      0.00000
    548       9.4532      0.00000
    549       9.5533      0.00000
    550       9.6064      0.00000
    551       9.6255      0.00000
    552       9.6859      0.00000
    553       9.6998      0.00000
    554       9.7503      0.00000
    555       9.7631      0.00000
    556       9.7872      0.00000
    557       9.8806      0.00000
    558       9.9144      0.00000
    559       9.9213      0.00000
    560       9.9613      0.00000
    561      10.0003      0.00000
    562      10.0438      0.00000
    563      10.0566      0.00000
    564      10.0799      0.00000
    565      10.1227      0.00000
    566      10.1514      0.00000
    567      10.1767      0.00000
    568      10.2025      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.728 -19.405   0.011  -0.017   0.005  -0.005   0.019  -0.006
-19.405   7.338  -0.004  -0.008   0.003   0.002  -0.003   0.001
  0.011  -0.004 -23.437   0.004  -0.009   7.746  -0.003   0.006
 -0.017  -0.008   0.004 -23.344  -0.006  -0.003   7.683   0.004
  0.005   0.003  -0.009  -0.006 -23.336   0.006   0.004   7.678
 -0.005   0.002   7.746  -0.003   0.006   6.300   0.001  -0.001
  0.019  -0.003  -0.003   7.683   0.004   0.001   6.320  -0.001
 -0.006   0.001   0.006   0.004   7.678  -0.001  -0.001   6.321
 -0.005  -0.003   0.006   0.001   0.007  -0.004  -0.001  -0.003
  0.004   0.000  -0.009   0.007   0.001   0.008  -0.003  -0.001
  0.011   0.011   0.003  -0.016  -0.003   0.000   0.012   0.002
 -0.003  -0.003   0.001   0.004  -0.024  -0.001  -0.004   0.013
  0.027   0.019   0.005  -0.008   0.004  -0.001   0.002  -0.003
 -0.006  -0.004   0.007   0.001   0.008  -0.005  -0.001  -0.003
  0.005   0.000  -0.011   0.008   0.001   0.009  -0.003  -0.001
  0.014   0.013   0.004  -0.020  -0.004  -0.000   0.014   0.002
 -0.004  -0.003   0.001   0.005  -0.029  -0.001  -0.004   0.015
  0.034   0.023   0.006  -0.009   0.005  -0.002   0.003  -0.003
 pseudopotential strength for first ion, spin component:           2
 -4.727 -19.408   0.012  -0.017   0.006  -0.005   0.019  -0.006
-19.408   7.341  -0.004  -0.008   0.004   0.003  -0.003   0.001
  0.012  -0.004 -23.440   0.003  -0.009   7.747  -0.002   0.006
 -0.017  -0.008   0.003 -23.347  -0.006  -0.002   7.684   0.004
  0.006   0.004  -0.009  -0.006 -23.340   0.006   0.004   7.681
 -0.005   0.003   7.747  -0.002   0.006   6.300   0.000  -0.001
  0.019  -0.003  -0.002   7.684   0.004   0.000   6.319  -0.001
 -0.006   0.001   0.006   0.004   7.681  -0.001  -0.001   6.319
 -0.005  -0.003   0.006   0.001   0.007  -0.004  -0.000  -0.003
  0.003   0.001  -0.009   0.005   0.001   0.008  -0.001  -0.000
  0.011   0.011   0.001  -0.015  -0.004   0.001   0.012   0.002
 -0.004  -0.002   0.001   0.004  -0.024  -0.000  -0.003   0.012
  0.026   0.019   0.003  -0.007   0.004   0.000   0.002  -0.003
 -0.007  -0.004   0.008   0.001   0.008  -0.005  -0.000  -0.003
  0.003   0.001  -0.011   0.006   0.001   0.010  -0.001  -0.000
  0.014   0.014   0.002  -0.019  -0.004   0.001   0.014   0.002
 -0.004  -0.003   0.001   0.005  -0.029  -0.000  -0.004   0.015
  0.032   0.023   0.004  -0.009   0.005  -0.000   0.003  -0.003
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.139  -0.001   0.000  -0.000  -0.001   0.001  -0.001  -0.001  -0.005   0.024  -0.003   0.031   0.002   0.004  -0.022
 -0.139   1.535  -0.003   0.003  -0.002   0.086   0.004   0.000  -0.061  -0.118   0.381  -0.069   0.537   0.043   0.092  -0.248
 -0.001  -0.003   1.962  -0.000   0.000  -0.086  -0.001   0.000  -0.009  -0.027  -0.029  -0.000  -0.050   0.006   0.027   0.027
  0.000   0.003  -0.000   1.962   0.000  -0.001  -0.081   0.000  -0.000  -0.004  -0.006   0.000   0.039   0.000   0.003   0.007
 -0.000  -0.002   0.000   0.000   1.961   0.000  -0.000  -0.082  -0.003  -0.000   0.006   0.052  -0.001   0.001   0.000  -0.005
 -0.001   0.086  -0.086  -0.001   0.000   0.154  -0.003  -0.003  -0.022  -0.184  -0.185   0.005  -0.316   0.017   0.127   0.123
  0.001   0.004  -0.001  -0.081  -0.000  -0.003   0.243  -0.004   0.004  -0.002   0.002   0.032   0.199  -0.003  -0.007  -0.011
 -0.001   0.000   0.000   0.000  -0.082  -0.003  -0.004   0.234   0.015   0.004   0.025   0.319   0.006  -0.011  -0.003  -0.016
 -0.001  -0.061  -0.009  -0.000  -0.003  -0.022   0.004   0.015   2.453   0.014   0.127  -0.096   0.097  -1.423  -0.010  -0.087
 -0.005  -0.118  -0.027  -0.004  -0.000  -0.184  -0.002   0.004   0.014   3.045   0.650  -0.049   0.670  -0.010  -1.889  -0.436
  0.024   0.381  -0.029  -0.006   0.006  -0.185   0.002   0.025   0.127   0.650   9.862  -0.017  -1.156  -0.089  -0.436  -6.445
 -0.003  -0.069  -0.000   0.000   0.052   0.005   0.032   0.319  -0.096  -0.049  -0.017   3.734  -0.226   0.068   0.034   0.013
  0.031   0.537  -0.050   0.039  -0.001  -0.316   0.199   0.006   0.097   0.670  -1.156  -0.226   8.628  -0.064  -0.467   0.792
  0.002   0.043   0.006   0.000   0.001   0.017  -0.003  -0.011  -1.423  -0.010  -0.089   0.068  -0.064   0.829   0.008   0.061
  0.004   0.092   0.027   0.003   0.000   0.127  -0.007  -0.003  -0.010  -1.889  -0.436   0.034  -0.467   0.008   1.182   0.296
 -0.022  -0.248   0.027   0.007  -0.005   0.123  -0.011  -0.016  -0.087  -0.436  -6.445   0.013   0.792   0.061   0.296   4.269
  0.003   0.048  -0.000  -0.002  -0.045  -0.004  -0.018  -0.215   0.068   0.034   0.014  -2.338   0.156  -0.047  -0.023  -0.010
 -0.029  -0.357   0.046  -0.035   0.000   0.214  -0.143  -0.004  -0.063  -0.468   0.793   0.155  -5.640   0.042   0.327  -0.545
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000  -0.003   0.000   0.000   0.000  -0.002   0.002   0.000   0.004   0.002  -0.010  -0.001  -0.011  -0.004  -0.004   0.007
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.001   0.000  -0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.002  -0.000  -0.000  -0.000   0.003  -0.001   0.000  -0.006  -0.006   0.010  -0.001   0.013   0.004   0.005  -0.006
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.000   0.001  -0.001  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001   0.001  -0.000   0.000  -0.001
 -0.000   0.004  -0.000   0.000   0.001  -0.006   0.001   0.001  -0.000   0.011  -0.020  -0.001  -0.028  -0.005  -0.009   0.013
 -0.000   0.002   0.001   0.002   0.000  -0.006   0.002   0.000   0.011   0.005  -0.024  -0.001  -0.032  -0.009  -0.010   0.017
 -0.000  -0.010   0.001  -0.000   0.000   0.010  -0.000   0.001  -0.020  -0.024   0.029  -0.003   0.037   0.013   0.017  -0.020
 -0.000  -0.001   0.000   0.000   0.000  -0.001   0.001   0.001  -0.001  -0.001  -0.003  -0.003  -0.005  -0.000  -0.001   0.002
  0.001  -0.011   0.001  -0.000   0.000   0.013  -0.001   0.001  -0.028  -0.032   0.037  -0.005   0.055   0.020   0.025  -0.024
  0.000  -0.004   0.000  -0.000  -0.001   0.004  -0.000  -0.000  -0.005  -0.009   0.013  -0.000   0.020   0.006   0.007  -0.008
  0.000  -0.004  -0.000  -0.001  -0.000   0.005  -0.000   0.000  -0.009  -0.010   0.017  -0.001   0.025   0.007   0.010  -0.011
  0.000   0.007  -0.001   0.000  -0.000  -0.006  -0.000  -0.001   0.013   0.017  -0.020   0.002  -0.024  -0.008  -0.011   0.013
  0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.002  -0.000   0.005   0.001   0.002  -0.001
 -0.000   0.010  -0.001   0.000  -0.000  -0.009  -0.001  -0.001   0.020   0.025  -0.023   0.005  -0.040  -0.014  -0.018   0.015


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.631  10.173
    2        2.233   6.306   1.694  10.232
    3        2.266   6.335   1.859  10.461
    4        2.225   6.309   1.592  10.125
    5        2.218   6.287   1.586  10.092
    6        2.239   6.325   1.784  10.347
    7        2.233   6.323   1.639  10.195
    8        2.245   6.347   1.710  10.302
    9        2.243   6.326   1.728  10.298
   10        2.236   6.314   1.672  10.221
   11        2.217   6.293   1.588  10.098
   12        2.233   6.322   1.647  10.202
   13        2.226   6.302   1.624  10.152
   14        2.219   6.294   1.609  10.123
   15        2.231   6.324   1.629  10.184
   16        2.227   6.306   1.626  10.159
   17        2.240   6.330   1.687  10.257
   18        2.231   6.319   1.670  10.220
   19        2.220   6.298   1.594  10.112
   20        2.227   6.308   1.629  10.165
   21        2.226   6.311   1.612  10.149
   22        2.236   6.327   1.662  10.225
   23        2.242   6.342   1.699  10.284
   24        2.230   6.318   1.644  10.192
   25        2.240   6.343   1.657  10.241
   26        2.222   6.294   1.624  10.140
   27        2.232   6.314   1.674  10.220
   28        2.232   6.322   1.646  10.199
   29        2.232   6.317   1.639  10.188
   30        2.227   6.305   1.668  10.200
   31        2.230   6.317   1.631  10.177
   32        2.228   6.311   1.622  10.161
   33        2.231   6.308   1.721  10.260
   34        2.230   6.316   1.640  10.186
   35        2.244   6.340   1.713  10.297
   36        1.594   3.540   0.000   5.134
   37        1.574   3.505   0.000   5.080
   38        1.573   3.527   0.000   5.100
   39        1.575   3.549   0.000   5.124
   40        1.575   3.543   0.000   5.118
   41        1.576   3.535   0.000   5.112
   42        1.575   3.541   0.000   5.115
   43        1.578   3.564   0.000   5.142
   44        1.573   3.537   0.000   5.110
   45        1.591   3.412   0.000   5.002
   46        1.598   3.293   0.000   4.891
   47        1.576   3.549   0.000   5.125
   48        1.577   3.553   0.000   5.131
   49        1.573   3.515   0.000   5.088
   50        1.579   3.535   0.000   5.114
   51        1.576   3.548   0.000   5.124
   52        1.577   3.549   0.000   5.127
   53        1.577   3.541   0.000   5.117
   54        1.598   3.547   0.000   5.145
   55        1.581   3.571   0.000   5.152
   56        1.581   3.562   0.000   5.143
   57        1.575   3.521   0.000   5.096
   58        1.577   3.547   0.000   5.124
   59        1.574   3.506   0.000   5.080
   60        1.582   3.549   0.000   5.130
   61        1.576   3.531   0.000   5.106
   62        1.581   3.583   0.000   5.164
   63        1.594   3.392   0.000   4.986
   64        1.575   3.534   0.000   5.109
   65        1.573   3.516   0.000   5.089
   66        1.589   3.572   0.000   5.161
   67        1.578   3.562   0.000   5.140
   68        1.581   3.576   0.000   5.157
   69        1.607   3.535   0.000   5.142
   70        1.578   3.551   0.000   5.129
   71        1.579   3.545   0.000   5.124
   72        1.576   3.517   0.000   5.093
   73        1.578   3.544   0.000   5.122
   74        1.581   3.571   0.000   5.152
   75        1.575   3.531   0.000   5.106
   76        1.575   3.538   0.000   5.112
   77        1.578   3.559   0.000   5.137
   78        1.577   3.552   0.000   5.129
   79        1.577   3.551   0.000   5.128
   80        1.577   3.543   0.000   5.120
   81        1.580   3.577   0.000   5.157
   82        1.575   3.524   0.000   5.099
   83        1.577   3.552   0.000   5.129
   84        1.579   3.573   0.000   5.152
   85        1.579   3.538   0.000   5.116
   86        1.575   3.529   0.000   5.104
   87        1.577   3.542   0.000   5.119
   88        1.576   3.528   0.000   5.105
   89        1.577   3.519   0.000   5.096
   90        1.576   3.543   0.000   5.119
   91        1.577   3.547   0.000   5.124
   92        1.576   3.532   0.000   5.108
   93        1.580   3.564   0.000   5.143
   94        1.574   3.531   0.000   5.105
   95        1.579   3.555   0.000   5.134
   96        1.578   3.551   0.000   5.129
   97        1.577   3.569   0.000   5.146
   98        1.579   3.543   0.000   5.121
   99        1.579   3.553   0.000   5.132
  100        1.575   3.541   0.000   5.116
  101        1.574   3.533   0.000   5.107
  102        1.578   3.554   0.000   5.132
  103        1.576   3.527   0.000   5.103
  104        1.578   3.550   0.000   5.128
  105        1.580   3.564   0.000   5.144
  106        1.580   3.550   0.000   5.130
  107        1.580   3.568   0.000   5.148
--------------------------------------------------
tot        191.799 475.767  58.050 725.616



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.001  -0.006  -0.005
    2        0.000  -0.001   0.000  -0.001
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.001   0.001
    6       -0.000  -0.000  -0.003  -0.003
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.006  -0.006
   10       -0.002  -0.000  -0.038  -0.040
   11        0.000   0.001  -0.001  -0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000  -0.001  -0.001
   20        0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.001  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.001   0.004   0.006
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000   0.000   0.000   0.000
   33       -0.000  -0.000   0.002   0.002
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000  -0.000  -0.000
   36        0.001   0.032   0.000   0.033
   37        0.001   0.030   0.000   0.031
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.008  -0.332   0.000  -0.340
   46        0.013   0.564   0.000   0.577
   47        0.000   0.003   0.000   0.004
   48       -0.000  -0.003   0.000  -0.003
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.001   0.000   0.001
   54       -0.000  -0.004   0.000  -0.004
   55        0.000   0.001   0.000   0.001
   56        0.000   0.002   0.000   0.002
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.001  -0.243   0.000  -0.244
   64       -0.000   0.001   0.000   0.001
   65       -0.000  -0.003   0.000  -0.003
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70        0.000   0.009   0.000   0.010
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.004   0.000   0.004
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.004   0.058  -0.050   0.012
 
    CHARGE:  cpu time    0.1138: real time    0.1140
    FORLOC:  cpu time    0.0333: real time    0.0337
    FORHF :  cpu time  119.2691: real time  121.4195
    FORNL :  cpu time    0.8395: real time    0.8400
    STRESS:  cpu time    2.5630: real time    2.5830
    FORCOR:  cpu time    0.3452: real time    0.3456
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -20975.80219-21729.14696-15467.04560    69.36711   551.38848   246.77230
  Hartree  7486.65340  7126.19521 11228.06099     2.12133   318.99645   168.88347
  E(xc)   -3309.38201 -3310.21866 -3309.43904     0.22484     0.62127     0.11690
  Local    -784.84875   317.78954 -9997.47564   -56.57296  -863.20335  -406.22031
  n-local -1043.81207 -1029.91194 -1027.22230    -0.92294    -7.73806     2.20879
  augment  2314.69868  2308.15419  2301.45800    -1.48510     3.01003    -1.59180
  Kinetic 15847.22285 15809.95881 15771.12466   -12.87152     1.87245    -8.88383
  Fock    -2687.96936 -2679.60287 -2676.20660     0.39565    -3.50935     0.71956
  -------------------------------------------------------------------------------------
  Total      16.00378   -17.53944    -7.50230     0.25642     1.43793     2.00509
  in kB      20.88314   -22.88701    -9.78966     0.33460     1.87634     2.61641
  external pressure =       -3.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.269E+02 0.177E+03 0.726E+02   0.278E+02 -.175E+03 -.743E+02   -.166E+00 0.897E+00 0.304E+00   0.503E-02 0.130E-01 0.105E-01
   -.635E+02 -.235E+03 0.116E+03   0.637E+02 0.227E+03 -.115E+03   -.105E+01 -.954E+00 0.115E+01   0.495E-02 0.236E-01 0.464E-03
   0.267E+03 -.124E+02 0.556E+01   -.264E+03 0.144E+02 -.559E+01   0.358E+01 -.487E-01 0.178E+01   -.116E-01 -.994E-02 -.663E-03
   0.458E+02 0.592E+02 0.242E+02   -.468E+02 -.609E+02 -.235E+02   0.155E+00 0.459E+00 -.450E+00   0.239E-02 -.319E-02 0.947E-03
   0.984E+02 -.105E+03 -.363E+02   -.989E+02 0.103E+03 0.364E+02   0.535E+00 -.117E+01 -.581E+00   -.307E-02 0.130E-01 0.581E-03
   0.295E+02 -.336E+02 0.441E+02   -.311E+02 0.325E+02 -.453E+02   0.512E+01 -.501E+00 0.176E+01   -.262E-02 -.917E-02 0.333E-02
   -.381E+02 0.409E+02 -.232E+02   0.389E+02 -.395E+02 0.225E+02   -.952E+00 -.755E-01 -.580E+00   -.735E-02 -.103E-02 0.152E-02
   -.586E+02 -.363E+02 0.306E+02   0.588E+02 0.356E+02 -.325E+02   -.142E+01 -.616E+00 0.229E+00   -.235E-02 0.103E-01 0.152E-02
   -.154E+02 0.328E+02 -.282E+03   0.149E+02 -.319E+02 0.278E+03   -.279E+00 0.159E+01 -.137E+01   0.125E-01 -.400E-03 0.153E-01
   -.497E+02 -.540E+02 -.172E+03   0.499E+02 0.522E+02 0.173E+03   -.535E+00 -.262E+01 0.550E+00   0.774E-02 -.193E-01 -.136E-01
   -.835E+01 0.333E+02 -.150E+02   0.881E+01 -.339E+02 0.135E+02   0.261E+00 -.206E-01 -.559E+00   0.370E-02 0.183E-01 -.318E-02
   0.822E+02 -.448E+01 -.200E+02   -.825E+02 0.537E+01 0.215E+02   0.466E-01 0.782E+00 0.913E+00   -.722E-02 0.442E-02 0.381E-02
   0.359E+02 -.149E+02 -.870E+02   -.363E+02 0.138E+02 0.866E+02   -.981E+00 0.185E+00 -.669E+00   0.497E-03 -.128E-01 0.113E-02
   0.582E+02 0.916E+01 -.548E+02   -.585E+02 -.915E+01 0.535E+02   0.253E+00 0.845E+00 -.613E+00   0.114E-02 0.833E-02 0.144E-03
   -.541E+02 0.310E+01 -.682E+02   0.550E+02 -.352E+01 0.699E+02   -.843E-01 0.289E+00 -.534E+00   -.264E-02 0.147E-02 0.508E-03
   0.676E+01 -.267E+02 0.320E+01   -.628E+01 0.258E+02 -.236E+01   0.524E+00 -.713E+00 0.120E+01   -.680E-02 -.948E-02 -.798E-03
   -.830E+01 -.868E+01 -.622E+02   0.882E+01 0.920E+01 0.632E+02   0.126E+01 -.289E+00 -.127E+01   -.507E-02 0.777E-02 -.887E-03
   0.225E+02 0.182E+02 0.465E+02   -.217E+02 -.190E+02 -.462E+02   0.839E+00 0.383E+00 0.583E+00   0.170E-02 0.403E-02 -.603E-03
   0.165E+02 -.225E+02 -.478E+01   -.172E+02 0.243E+02 0.546E+01   -.200E-01 -.661E+00 0.970E-01   0.556E-02 -.131E-01 -.443E-02
   0.308E+02 -.167E+02 -.698E+02   -.316E+02 0.155E+02 0.700E+02   -.217E+00 -.814E+00 -.977E+00   0.459E-02 0.865E-02 -.275E-02
   0.618E+02 0.518E+01 0.505E+02   -.613E+02 -.629E+01 -.512E+02   0.216E+00 0.192E+00 0.700E+00   -.523E-02 0.195E-02 -.302E-03
   0.525E+02 -.451E+02 0.713E+01   -.525E+02 0.462E+02 -.764E+01   0.156E+01 -.138E+01 0.635E+00   -.476E-02 -.837E-02 -.172E-02
   -.885E+01 -.624E+02 0.124E+02   0.804E+01 0.606E+02 -.124E+02   -.610E+00 -.192E+01 0.318E+00   -.346E-02 0.600E-02 -.158E-02
   -.838E+02 0.128E+02 0.257E+02   0.821E+02 -.127E+02 -.267E+02   -.604E+00 0.129E+01 -.113E-01   0.318E-02 0.144E-02 -.274E-02
   -.297E+02 -.265E+01 -.587E+01   0.303E+02 0.310E+01 0.555E+01   0.335E+00 0.632E+00 -.273E-01   -.835E-03 -.104E-01 -.424E-02
   -.111E+03 -.847E+01 -.532E+02   0.111E+03 0.850E+01 0.520E+02   -.877E+00 0.127E+01 -.127E+01   -.104E-02 0.861E-02 -.232E-02
   -.223E+02 0.200E+02 0.269E+03   0.222E+02 -.212E+02 -.266E+03   -.125E+01 0.810E+00 0.105E+01   -.259E-02 -.115E-01 -.141E-01
   0.122E+02 0.966E+02 0.291E+02   -.116E+02 -.969E+02 -.294E+02   0.792E+00 0.119E+01 0.305E-02   0.634E-02 -.398E-02 0.343E-02
   0.467E+02 -.349E+02 0.608E+02   -.448E+02 0.367E+02 -.613E+02   0.129E+01 0.667E+00 0.768E+00   0.169E-02 0.142E-01 -.867E-03
   0.101E+03 0.245E+02 0.249E+02   -.999E+02 -.236E+02 -.244E+02   0.237E+01 0.675E+00 -.222E+00   -.557E-02 -.636E-02 -.175E-02
   0.358E+02 0.740E+02 0.199E+02   -.351E+02 -.742E+02 -.184E+02   0.894E+00 0.996E+00 -.161E+00   -.412E-02 -.203E-02 0.133E-02
   0.708E+02 -.196E+02 0.117E+02   -.715E+02 0.201E+02 -.109E+02   0.113E+01 0.576E+00 0.380E+00   -.416E-02 0.850E-02 -.230E-03
   -.243E+02 -.128E+02 0.675E+02   0.250E+02 0.126E+02 -.663E+02   0.378E+01 0.150E+00 -.192E+01   0.702E-02 -.131E-01 -.189E-02
   -.944E+01 -.139E+02 0.177E+01   0.841E+01 0.128E+02 -.188E+01   0.928E+00 -.107E+01 -.335E+00   -.247E-02 -.151E-02 0.414E-02
   -.524E+02 -.817E+01 -.264E+02   0.525E+02 0.841E+01 0.266E+02   0.189E+00 0.136E+01 -.799E+00   0.274E-02 0.130E-01 -.144E-02
   0.172E+02 0.721E+01 -.883E+02   -.194E+02 -.750E+01 0.890E+02   0.190E+01 0.105E+00 -.513E+00   0.674E-02 -.840E-02 0.915E-04
   -.279E+02 0.561E+02 0.111E+03   0.302E+02 -.602E+02 -.120E+03   -.226E+01 0.450E+01 0.791E+01   0.326E-02 0.361E-02 -.496E-02
   -.218E+02 -.313E+02 0.517E+02   0.232E+02 0.297E+02 -.590E+02   -.136E+01 0.185E+01 0.756E+01   0.359E-02 0.102E-01 0.236E-02
   0.387E+02 -.250E+02 0.391E+02   -.388E+02 0.267E+02 -.433E+02   0.132E+00 -.201E+01 0.337E+01   -.457E-02 -.528E-02 0.263E-02
   0.462E+02 -.117E+02 0.825E+02   -.478E+02 0.144E+02 -.900E+02   0.142E+01 -.178E+01 0.686E+01   0.156E-02 -.150E-02 -.542E-05
   0.528E+02 -.372E+02 0.818E+02   -.556E+02 0.414E+02 -.894E+02   0.274E+01 -.397E+01 0.704E+01   -.139E-02 0.627E-02 0.645E-03
   0.524E+01 0.544E+01 0.540E+02   -.758E+01 -.677E+01 -.609E+02   0.215E+01 0.117E+01 0.652E+01   -.251E-02 -.393E-02 0.557E-03
   0.213E+01 0.373E+02 0.980E+02   -.362E+01 -.398E+02 -.105E+03   0.129E+01 0.187E+01 0.577E+01   -.358E-02 -.456E-03 -.159E-03
   0.294E+01 -.169E+02 0.889E+02   -.453E+01 0.179E+02 -.945E+02   0.134E+01 -.418E+00 0.447E+01   -.161E-02 0.470E-02 0.260E-03
   0.127E+03 0.105E+03 -.963E+00   -.164E+03 -.137E+03 -.172E+01   0.313E+02 0.249E+02 0.171E+01   0.550E-02 -.493E-02 0.124E-01
   -.194E+02 0.100E+03 -.165E+03   0.142E+02 -.106E+03 0.178E+03   0.448E+01 0.681E+01 -.120E+02   0.691E-02 0.335E-02 -.450E-02
   0.908E+01 0.156E+02 -.591E+02   -.110E+02 -.177E+02 0.638E+02   0.175E+01 0.174E+01 -.420E+01   0.210E-02 0.841E-02 0.797E-03
   0.341E+02 0.253E+02 -.147E+03   -.294E+02 -.289E+02 0.156E+03   -.501E+01 0.200E+01 -.703E+01   -.557E-02 0.300E-02 0.271E-03
   0.847E+02 0.265E+02 -.720E+02   -.884E+02 -.259E+02 0.770E+02   0.339E+01 -.158E+00 -.505E+01   -.867E-03 -.749E-02 0.754E-03
   -.146E+02 0.544E+01 -.590E+02   0.188E+02 -.659E+01 0.650E+02   -.402E+01 0.143E+01 -.630E+01   0.332E-04 0.387E-02 0.627E-03
   -.399E+02 -.497E+02 -.943E+02   0.420E+02 0.512E+02 0.101E+03   -.226E+01 -.148E+00 -.611E+01   -.277E-03 0.132E-02 0.122E-02
   -.692E+02 0.277E+02 -.130E+03   0.755E+02 -.276E+02 0.139E+03   -.606E+01 -.103E+01 -.736E+01   -.360E-02 -.550E-02 0.919E-03
   -.262E+02 0.415E+02 -.607E+02   0.269E+02 -.441E+02 0.646E+02   -.361E+00 0.920E+00 -.358E+01   -.263E-02 0.427E-02 0.542E-03
   -.533E+02 -.324E+02 0.883E+02   0.574E+02 0.363E+02 -.922E+02   -.297E+01 -.372E+01 0.370E+01   0.511E-02 -.123E-01 -.413E-02
   -.382E+02 0.277E+02 -.915E+02   0.419E+02 -.267E+02 0.997E+02   -.312E+01 -.116E+01 -.683E+01   0.235E-02 -.259E-03 0.305E-02
   -.548E+02 -.473E+02 -.113E+03   0.584E+02 0.487E+02 0.124E+03   -.244E+01 -.145E+01 -.835E+01   0.203E-02 0.938E-02 -.611E-03
   0.517E+02 0.290E+01 -.965E+02   -.511E+02 -.195E+01 0.109E+03   -.123E+01 -.105E+01 -.111E+02   -.307E-02 -.402E-02 -.125E-02
   -.126E+02 0.400E+02 -.710E+02   0.158E+02 -.416E+02 0.773E+02   -.275E+01 0.147E+01 -.578E+01   0.481E-03 -.180E-02 0.740E-03
   -.340E+02 -.182E+02 -.591E+02   0.390E+02 0.167E+02 0.653E+02   -.403E+01 0.159E+01 -.636E+01   -.113E-02 0.552E-02 0.877E-05
   -.844E+02 -.244E+00 -.839E+02   0.929E+02 -.648E+00 0.911E+02   -.669E+01 0.953E+00 -.620E+01   -.766E-03 -.386E-02 -.307E-03
   -.406E+02 0.183E+02 -.823E+02   0.442E+02 -.196E+02 0.895E+02   -.330E+01 0.139E+01 -.672E+01   -.265E-02 -.905E-03 0.106E-02
   -.207E+02 0.213E+02 -.854E+02   0.225E+02 -.246E+02 0.918E+02   -.209E+01 0.301E+01 -.544E+01   -.922E-03 0.496E-02 0.536E-04
   -.130E+03 -.132E+03 0.368E+02   0.163E+03 0.168E+03 -.375E+02   -.268E+02 -.298E+02 0.123E+01   0.138E-01 -.179E-01 0.110E-02
   -.427E+01 0.454E+02 0.127E+03   0.551E+01 -.466E+02 -.136E+03   -.624E+00 0.133E+01 0.714E+01   0.542E-02 -.661E-03 0.263E-02
   0.292E+01 -.225E+01 0.108E+03   -.333E+01 -.391E+01 -.115E+03   0.105E+01 0.647E+01 0.580E+01   0.120E-02 0.923E-02 -.709E-04
   -.971E+02 -.268E+02 0.808E+02   0.111E+03 0.275E+02 -.859E+02   -.103E+02 -.514E+00 0.457E+01   -.313E-02 -.404E-02 0.344E-03
   0.438E+02 0.378E+02 0.101E+03   -.469E+02 -.372E+02 -.107E+03   0.200E+01 -.103E+01 0.588E+01   -.221E-02 -.906E-03 0.917E-03
   0.558E+02 -.440E+02 0.578E+02   -.588E+02 0.468E+02 -.609E+02   0.181E+01 -.250E+01 0.311E+01   -.221E-02 0.497E-02 0.290E-03
   -.287E+03 0.481E+02 0.155E+03   0.310E+03 -.534E+02 -.167E+03   -.182E+02 0.457E+01 0.105E+02   0.283E-02 -.967E-02 0.340E-02
   -.555E+01 0.326E+02 0.114E+03   0.321E+01 -.326E+02 -.121E+03   0.241E+01 -.844E-01 0.670E+01   -.315E-02 0.728E-03 0.308E-02
   0.127E+02 -.699E+02 0.158E+03   -.188E+02 0.723E+02 -.169E+03   0.503E+01 -.188E+01 0.929E+01   0.205E-02 0.868E-02 0.858E-03
   0.119E+02 -.248E+02 0.115E+03   -.133E+02 0.255E+02 -.120E+03   0.140E+01 -.927E+00 0.536E+01   -.922E-03 0.320E-02 -.323E-02
   0.169E+02 -.312E+02 0.141E+03   -.198E+02 0.357E+02 -.148E+03   0.304E+01 -.333E+01 0.700E+01   0.260E-02 -.772E-02 -.339E-03
   0.210E+02 -.471E+02 0.117E+03   -.213E+02 0.513E+02 -.126E+03   -.706E-01 -.296E+01 0.786E+01   0.248E-02 0.446E-02 0.305E-03
   0.455E+02 -.413E+02 0.101E+03   -.475E+02 0.436E+02 -.108E+03   0.175E+01 -.146E+01 0.641E+01   -.264E-02 0.133E-02 -.719E-03
   0.289E+02 -.213E+02 0.107E+03   -.304E+02 0.246E+02 -.113E+03   0.135E+01 -.306E+01 0.515E+01   -.257E-02 -.442E-02 -.141E-03
   0.118E+02 -.298E+02 0.991E+02   -.119E+02 0.322E+02 -.106E+03   -.218E-01 -.120E+01 0.549E+01   -.195E-02 0.310E-02 0.597E-04
   -.204E+02 -.884E+02 0.104E+03   0.186E+02 0.949E+02 -.109E+03   0.185E+01 -.411E+01 0.424E+01   0.328E-02 0.224E-02 -.271E-02
   0.216E+02 0.711E+02 0.135E+03   -.268E+02 -.751E+02 -.141E+03   0.505E+01 0.199E+01 0.456E+01   -.762E-04 -.594E-02 0.680E-03
   -.602E+02 0.108E+02 0.103E+03   0.653E+02 -.110E+02 -.112E+03   -.489E+01 -.820E+00 0.847E+01   -.214E-03 0.492E-02 0.573E-03
   -.261E+02 -.656E+01 -.617E+02   0.283E+02 0.710E+01 0.671E+02   -.206E+01 0.446E+00 -.455E+01   0.133E-02 -.406E-02 -.219E-02
   0.908E+01 0.515E+02 -.123E+03   -.799E+01 -.553E+02 0.131E+03   -.110E+01 0.312E+01 -.768E+01   0.288E-02 -.179E-02 -.139E-02
   0.159E+02 0.128E+02 -.117E+03   -.154E+02 -.153E+02 0.126E+03   -.607E+00 0.201E+01 -.785E+01   0.130E-02 0.604E-02 -.751E-03
   0.447E+02 0.201E+02 -.618E+02   -.469E+02 -.220E+02 0.671E+02   0.185E+01 0.100E+01 -.482E+01   -.280E-02 -.302E-02 -.589E-03
   0.466E+02 0.104E+03 -.827E+02   -.514E+02 -.112E+03 0.885E+02   0.475E+01 0.548E+01 -.514E+01   -.181E-02 -.987E-03 -.641E-03
   -.164E+02 0.119E+02 -.107E+03   0.201E+02 -.143E+02 0.116E+03   -.352E+01 0.212E+01 -.840E+01   -.204E-02 0.402E-02 -.474E-03
   -.393E+01 -.221E+02 -.354E+02   0.242E+01 0.253E+02 0.389E+02   0.153E+01 -.305E+01 -.354E+01   0.120E-02 -.425E-02 -.243E-02
   -.293E+02 -.321E+02 -.110E+03   0.290E+02 0.349E+02 0.118E+03   0.479E+00 -.158E+01 -.834E+01   -.104E-02 -.666E-03 -.148E-02
   0.276E+02 -.327E+02 -.758E+02   -.345E+02 0.367E+02 0.800E+02   0.682E+01 -.353E+01 -.364E+01   0.378E-03 0.479E-02 -.894E-03
   0.303E+02 -.196E+02 -.156E+03   -.315E+02 0.219E+02 0.165E+03   0.894E+00 -.235E+01 -.831E+01   0.201E-03 0.239E-02 0.661E-02
   0.516E+02 0.172E+00 -.137E+03   -.555E+02 -.831E+00 0.144E+03   0.331E+01 0.672E+00 -.573E+01   0.487E-02 -.861E-02 -.606E-03
   0.691E+01 -.138E+02 -.939E+02   -.711E+01 0.164E+02 0.993E+02   0.121E+01 -.269E+01 -.480E+01   0.291E-02 0.654E-02 -.927E-03
   0.242E+02 0.148E+02 -.116E+03   -.246E+02 -.168E+02 0.126E+03   -.205E+00 0.185E+01 -.921E+01   -.297E-02 0.140E-02 0.520E-03
   0.217E+02 -.229E+02 -.142E+03   -.230E+02 0.248E+02 0.152E+03   0.125E+01 -.176E+01 -.870E+01   -.260E-02 -.486E-02 -.319E-03
   -.633E+01 0.180E+02 -.138E+03   0.885E+01 -.202E+02 0.148E+03   -.218E+01 0.226E+01 -.842E+01   -.182E-02 0.333E-02 -.501E-03
   -.447E+02 0.414E+02 -.153E+03   0.451E+02 -.459E+02 0.161E+03   -.661E-01 0.419E+01 -.691E+01   0.156E-02 0.480E-03 0.873E-03
   -.333E+02 -.144E+02 -.130E+03   0.343E+02 0.140E+02 0.135E+03   -.140E+01 0.740E+00 -.421E+01   -.227E-02 -.615E-02 -.277E-02
   -.685E+02 0.438E+00 -.796E+02   0.713E+02 -.702E+00 0.853E+02   -.124E+01 0.448E+00 -.569E+01   -.123E-02 0.598E-02 -.143E-02
   0.225E+01 0.544E+02 0.139E+03   -.311E+01 -.583E+02 -.151E+03   0.618E+00 0.353E+01 0.109E+02   0.297E-02 0.125E-02 -.105E-02
   -.296E+02 -.206E+02 0.588E+02   0.300E+02 0.197E+02 -.626E+02   0.475E+00 0.105E+01 0.285E+01   0.239E-02 -.651E-02 -.345E-02
   0.387E+02 0.141E+02 0.871E+02   -.411E+02 -.166E+02 -.940E+02   0.603E+00 0.256E+01 0.558E+01   0.184E-02 0.541E-02 -.172E-02
   -.157E+02 0.223E+02 0.987E+02   0.182E+02 -.248E+02 -.105E+03   -.112E+01 0.238E+01 0.602E+01   -.181E-02 0.190E-02 0.220E-04
   -.107E+01 -.199E+01 0.110E+03   0.340E+01 0.313E+01 -.120E+03   -.231E+01 -.115E+01 0.960E+01   -.180E-03 -.538E-02 -.104E-02
   0.461E+02 -.134E+02 0.882E+02   -.469E+02 0.125E+02 -.969E+02   -.787E+00 0.142E+01 0.837E+01   0.988E-04 0.359E-02 -.873E-03
   0.484E+01 -.434E+02 0.108E+03   -.579E+01 0.474E+02 -.116E+03   -.128E+00 -.371E+01 0.709E+01   -.116E-02 0.413E-03 -.657E-03
   -.357E+02 -.125E+02 0.696E+02   0.392E+02 0.128E+02 -.758E+02   -.290E+01 -.169E+00 0.617E+01   -.231E-02 -.440E-02 -.122E-02
   -.110E+02 0.520E+02 0.115E+03   0.102E+02 -.573E+02 -.124E+03   0.574E+00 0.487E+01 0.802E+01   -.199E-02 0.324E-02 -.100E-02
 -----------------------------------------------------------------------------------------------
   0.403E+02 -.289E+02 -.625E+01   0.876E-12 0.284E-12 -.668E-12   -.105E+02 0.221E+02 0.363E+01   0.484E-02 0.309E-01 -.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00581      5.70805      2.46859         0.498148     -0.317064     -1.317690
     -0.00769      9.40718      2.41582         0.652467     -1.782597     -0.364190
      3.99767      1.92753      2.43972        -1.111120      0.992733     -0.904046
      3.82341      5.70984      2.33790        -0.752799     -1.390663      0.673262
      3.84314      9.41631      2.38687        -0.971214     -0.086588      0.535301
      7.70431      1.90384      2.39136        -2.463713     -0.437935     -1.245339
      7.54838      5.71452      2.41376         0.855366      0.808963      0.209634
      7.43695      9.44677      2.39871         1.298683     -0.098121     -1.327286
     11.31647      0.00476      9.41541        -0.186657      0.189830     -0.374952
     11.26975      3.54598      0.06599         0.384752      0.334346     -0.158319
      0.02449      7.50917      0.02980         0.352002     -0.493756     -0.115256
      3.79923      0.12852      0.02782        -0.362253      0.308728      0.252941
      3.67757      3.84801      9.47746         0.372612     -0.609259      0.253981
      3.79832      7.64320     -0.06042        -0.149970     -0.449279     -0.007614
      7.55122      0.00108     -0.03627         0.792874     -0.593088      1.356845
      7.58645      3.77763      0.04324        -0.251229      0.039882     -0.501069
      7.62482      7.52065      9.49692        -0.458497      0.696753      1.703965
      1.93641     11.31223      7.20238        -0.022359     -0.962004     -0.434109
      1.84586      3.61184      7.11425        -0.425284      1.512714      0.356733
      1.96167      7.48261      7.12850        -0.394831     -0.444156      0.895583
      5.67563      0.03538      7.26788         0.168359     -0.975180     -0.994928
      5.72337      3.68814      7.24554        -0.647568      1.769417     -0.554773
      5.72363      7.48771      7.22147        -0.044663     -0.129410     -0.496432
      9.40988      0.09577      7.16426        -0.330185     -0.376552     -0.366379
      9.43505      3.80453      7.17495         0.421893      0.202317     -0.295812
      9.46323      7.65317      7.12746         0.622927     -0.130654      0.391963
      1.73212      1.90062      4.70204         0.630286     -0.944297      0.476656
      1.97932      5.68147      4.78110         0.079554     -0.949192     -0.025229
      1.95222      9.43634      4.81204         0.487891      0.743532     -0.923698
      5.72479      1.92857      4.82072        -1.026109      0.242150      0.048244
      5.72681      5.71656      4.77625         0.225358     -0.602025      0.936144
      5.81296      9.44983      4.89776        -1.237987      0.150416      0.169138
      9.55055      1.96747      4.63272        -1.151266     -0.074097      2.123424
      9.55241      5.71855      4.83507        -1.199341     -0.032513      0.442647
      9.45621      9.53817      4.67368         0.414953     -0.723329      1.104098
     11.20616      1.78327      0.00262         0.025897     -0.179096      0.085272
      0.06523      5.57495      0.54995        -0.369844      1.045234      0.006688
      0.06418      9.48770      0.42387        -0.113519      0.493037      1.397863
      3.80532      1.98877      0.40251         0.057341     -0.616229     -0.381712
      3.69479      5.67070      0.38666         0.061903      0.775675      0.385349
      3.71638      9.46768      0.40983         0.365058     -0.383524      0.514678
      7.50564      1.90666      0.34795         0.120595     -0.001159      0.536258
      7.53088      5.72055      0.50558        -0.019705     -0.304088     -0.705059
      7.46192      9.37755      0.40294        -0.053511      0.633544     -0.482560
      0.35580      0.66499      2.25461        -1.163767     -2.928360     -0.760731
     -0.02911      3.49077      1.97812        -0.005781      1.470448     -0.183648
     11.24717      7.58727      2.06132         0.048844     -0.125664     -0.094802
      3.99725      0.09090      1.90000        -1.094210     -1.277312      0.747960
      3.68541      3.78796      2.09153         0.188284      0.469263     -0.826527
      3.99477      7.56847      2.10008        -0.377286      0.524019     -1.245859
      7.61635     -0.04631      1.94050        -0.441454      1.384051     -0.302373
      7.81941      3.84212      1.91494        -0.712523     -1.056313      0.671414
      7.55414      7.64778      2.08076         0.275150     -1.657510     -0.208384
     11.24545      2.07775      4.51030         0.656962     -0.360297      0.289272
      0.04114      5.72854      4.38863         0.111047     -0.345633      0.469002
     -0.00556      9.51648      4.28560         0.831651     -0.203467      0.659577
      3.68647      1.93894      4.28267        -0.850335     -0.278863     -0.587647
      3.79419      5.64811      4.36521         0.108067      0.107589     -0.346713
      3.78393      9.37884      4.52841         0.407306      0.265521     -1.140489
      7.44720      1.90237      4.35184         0.868815      0.198026      0.067110
      7.58290      5.68758      4.46576        -0.195756      0.326641     -0.491057
      7.60133      9.36306      4.34815        -0.573733      0.080486      0.237551
      1.22383      1.53461      2.42658         1.867873      1.890132      0.715975
      1.87784      5.67604      2.79205         0.561526      0.316209      0.107451
      1.91542      9.21191      2.77499         0.818821      1.280731      0.083869
      5.64848      1.96253      2.78038         2.269918      0.192490      0.198533
      5.73773      5.70244      2.79180        -0.830602     -0.565905      0.091663
      5.67586      9.53914      2.85325        -0.952522     -0.025590      0.431454
      9.30435      1.71415      2.83183         2.415271     -0.041169      0.096604
      9.45091      5.70618      2.86541         0.427393     -0.094081      0.087221
      9.49297      9.58726      2.76536        -0.379670      0.209640     -0.519447
      1.80035      0.00415      4.97509         0.148128     -0.325883      0.626338
      1.74673      3.71437      5.12179         0.610206      0.769399      0.587184
      1.93042      7.48155      5.23201        -0.373417      0.836644     -0.214476
      5.66575     -0.02106      5.18754         0.039511      0.642424      0.582059
      5.66516      3.78404      5.23011         0.040095     -0.250455      0.007404
      5.74766      7.53127      5.21245        -0.113941      1.036924     -0.117677
      9.41121     -0.05390      5.20096         0.341261      1.848838     -0.143242
      9.33407      3.92010      5.24406         0.590078     -1.732418     -1.098117
      9.67886      7.66872      5.23185        -0.514846     -1.115288      0.374261
      1.91852      1.75781      6.62637        -0.161293      1.081439      0.192300
      1.97109      5.61432      6.77911        -0.170915     -0.224772     -0.169268
      1.94936      9.45713      6.71867        -0.218135     -0.188284      0.202218
      5.62363      1.89093      6.81085        -0.002445     -0.745248     -0.228612
      5.55001      5.74448      6.78119         0.594654     -1.687547     -0.138137
      5.88625      9.47283      6.85487        -0.342433      0.061886     -0.428883
      9.39696      1.89558      6.74860         0.247895     -0.343280     -0.513099
      9.47227      5.66294      6.88910         0.228905      1.082046     -0.928334
      9.15874      9.45038      6.81664         0.841816     -0.033584      0.038698
      1.93115      0.12474      9.18341        -0.239536     -0.347063     -0.574629
      1.86215      3.65906      9.10766        -0.059891      0.103156     -0.057589
      1.88652      7.64689      9.20820         1.217797     -0.433332     -0.051893
      5.67844     11.30691      9.20629        -0.610891      0.115878     -0.844162
      5.66179      3.84924      9.17385         0.099287     -0.096904     -0.159495
      5.65453      7.47734      9.13979         0.019545      0.359446      0.401697
      9.41219     11.17970      9.14778         0.335680      0.279981     -0.001362
      9.42769      3.71952      9.11144        -0.668431      0.488305      0.809159
      9.44053      7.54549      9.28348         1.391098      0.266915     -0.777177
      0.02370     11.19785      7.55580        -0.161839      0.171522     -0.017892
     -0.02920      3.65068      7.56113         1.032419      0.318376     -0.493804
      0.12738      7.47459      7.67580        -1.771113      0.483449     -0.525984
      3.74650     11.27277      7.57249         1.305402      0.226530      0.183395
      3.74388      3.73773      7.49969        -0.327243     -0.175303      1.047752
      3.86353      7.53749      7.53802        -1.781986      0.692220      0.913855
      7.57846      0.19553      7.61215        -1.141008     -0.227860     -0.105192
      7.52191      3.76550      7.49578         0.238581      0.118173      0.890500
      7.62480      7.37319      7.62532        -0.087576      0.335170     -0.394993
 -----------------------------------------------------------------------------------
    total drift:                                0.005919     -0.071356      0.125880


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1169.35169076 eV

  energy  without entropy=    -1169.35169076  energy(sigma->0) =    -1169.35169076
 
 d Force = 0.4105295E+01[ 0.522E+00, 0.769E+01]  d Energy = 0.4430403E+01-0.325E+00
 d Force =-0.9811062E+02[-0.165E+03,-0.314E+02]  d Ewald  =-0.9651395E+02-0.160E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7903: real time    2.7910


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -4.430403  1 .order   -4.105295   -7.688764   -0.521826
  (g-gl).g = 0.768E+01      g.g   = 0.701E+01  gl.gl    = 0.147E+02
 g(Force)  = 0.701E+01   g(Stress)= 0.000E+00 ortho     =-0.133E+01
 gamma     =   0.52359
 trial     =   1.21722
 opt step  =   1.28605  (harmonic =   1.30585) maximal distance =0.15550774
 next E    = -1169.366504   (d E  =  -4.44522)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0378: real time    0.0565
    FEWALD:  cpu time    0.0040: real time    0.0044

 real space projection operators:
  total allocation   :      26263.16 KBytes
  max/ min on nodes  :       2197.67       2178.45

    ORTHCH:  cpu time    0.3385: real time    0.3457
     LOOP+:  cpu time 1360.4829: real time 1379.2076


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3161: real time    0.3172
    SETDIJ:  cpu time    2.4393: real time    2.4398
     EDDAV:  cpu time   59.2935: real time   60.0765
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1236: real time    0.1248
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1749: real time   62.9606

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.6618414E-01  (-0.4065189E+00)
 number of electron     851.9999984 magnetization      -0.0000001
 augmentation part      164.1602930 magnetization      -0.0190099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25848.23749649
  -exchange      EXHF   =      2656.21186250
  -V(xc)+E(xc)   XCENC  =      3213.34377585
  PAW double counting   =    104288.27982147  -103330.64041863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13517.13586977
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.28549672 eV

  energy without entropy =    -1169.28549672  energy(sigma->0) =    -1169.28549672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3265
    SETDIJ:  cpu time    2.4199: real time    2.4495
     EDDAV:  cpu time   57.6413: real time   58.7416
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1265
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.5077: real time   61.6463

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.7673993E-01  (-0.3663067E-01)
 number of electron     851.9999984 magnetization       0.0000001
 augmentation part      164.1549246 magnetization      -0.0178636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25848.70652310
  -exchange      EXHF   =      2656.31850178
  -V(xc)+E(xc)   XCENC  =      3213.36954927
  PAW double counting   =    104303.74621797  -103346.05312185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.92968906
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36223665 eV

  energy without entropy =    -1169.36223665  energy(sigma->0) =    -1169.36223665
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3260
    SETDIJ:  cpu time    2.4311: real time    2.4529
     EDDAV:  cpu time   60.1652: real time   60.8733
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1239
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.0411: real time   63.7785

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.4980411E-02  (-0.3974068E-02)
 number of electron     851.9999984 magnetization      -0.0000000
 augmentation part      164.1477819 magnetization      -0.0171667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.28726473
  -exchange      EXHF   =      2656.29107818
  -V(xc)+E(xc)   XCENC  =      3213.38230365
  PAW double counting   =    104317.19339199  -103359.43887826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.40067624
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36721706 eV

  energy without entropy =    -1169.36721706  energy(sigma->0) =    -1169.36721706
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3257: real time    0.3281
    SETDIJ:  cpu time    2.4456: real time    2.4560
     EDDAV:  cpu time   58.3704: real time   59.2920
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1220: real time    0.1237
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2664: real time   62.2025

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3497989E-03  (-0.6190435E-03)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1457597 magnetization      -0.0173306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.52866682
  -exchange      EXHF   =      2656.25445536
  -V(xc)+E(xc)   XCENC  =      3213.38190806
  PAW double counting   =    104325.90181484  -103368.07041694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.19879011
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36686726 eV

  energy without entropy =    -1169.36686726  energy(sigma->0) =    -1169.36686726
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    0.3206
    SETDIJ:  cpu time    2.4179: real time    2.4512
     EDDAV:  cpu time   59.9969: real time   60.7133
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1219
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.8560: real time   63.6092

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1784104E-03  (-0.2219450E-03)
 number of electron     851.9999984 magnetization      -0.0000000
 augmentation part      164.1456773 magnetization      -0.0173533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.62337143
  -exchange      EXHF   =      2656.24008973
  -V(xc)+E(xc)   XCENC  =      3213.37957384
  PAW double counting   =    104331.31117266  -103373.42495662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.14202536
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36668885 eV

  energy without entropy =    -1169.36668885  energy(sigma->0) =    -1169.36668885
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3229: real time    0.3236
    SETDIJ:  cpu time    2.4351: real time    2.4356
     EDDAV:  cpu time   58.8104: real time   59.4442
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1242
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.6948: real time   62.3300

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2967018E-04  (-0.9710824E-04)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1458688 magnetization      -0.0172583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.70048047
  -exchange      EXHF   =      2656.24112944
  -V(xc)+E(xc)   XCENC  =      3213.37988566
  PAW double counting   =    104334.46195984  -103376.54142957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.10055242
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36665918 eV

  energy without entropy =    -1169.36665918  energy(sigma->0) =    -1169.36665918
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3228
    SETDIJ:  cpu time    2.4690: real time    2.4784
     EDDAV:  cpu time   57.7237: real time   59.1864
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1187
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6350: real time   62.1087

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.2824292E-04  (-0.5614917E-04)
 number of electron     851.9999984 magnetization      -0.0000000
 augmentation part      164.1462265 magnetization      -0.0172053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.74281126
  -exchange      EXHF   =      2656.24398789
  -V(xc)+E(xc)   XCENC  =      3213.38082356
  PAW double counting   =    104336.28557604  -103378.34844669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.07864531
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36668742 eV

  energy without entropy =    -1169.36668742  energy(sigma->0) =    -1169.36668742
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3215
    SETDIJ:  cpu time    2.4298: real time    2.4326
     EDDAV:  cpu time   58.6912: real time   59.2147
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5636: real time   62.0907

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.3976771E-04  (-0.3603031E-04)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1464139 magnetization      -0.0171645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.76534136
  -exchange      EXHF   =      2656.24638084
  -V(xc)+E(xc)   XCENC  =      3213.38173823
  PAW double counting   =    104337.27109428  -103379.32759066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.06583686
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36672719 eV

  energy without entropy =    -1169.36672719  energy(sigma->0) =    -1169.36672719
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3184
    SETDIJ:  cpu time    2.4377: real time    2.4381
     EDDAV:  cpu time   58.0429: real time   58.8131
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1263: real time    0.1274
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9270: real time   61.6993

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2994911E-04  (-0.2263423E-04)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1465387 magnetization      -0.0171342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.77682681
  -exchange      EXHF   =      2656.24824091
  -V(xc)+E(xc)   XCENC  =      3213.38247045
  PAW double counting   =    104337.81801921  -103379.87238915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.05910009
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36675714 eV

  energy without entropy =    -1169.36675714  energy(sigma->0) =    -1169.36675714
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3226
    SETDIJ:  cpu time    2.4320: real time    2.4390
     EDDAV:  cpu time   57.4066: real time   58.7071
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1216: real time    0.1231
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.2828: real time   61.5944

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1787794E-04  (-0.1358054E-04)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1465643 magnetization      -0.0171182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.78167257
  -exchange      EXHF   =      2656.24924779
  -V(xc)+E(xc)   XCENC  =      3213.38291583
  PAW double counting   =    104338.11049274  -103380.16464122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.05594593
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36677502 eV

  energy without entropy =    -1169.36677502  energy(sigma->0) =    -1169.36677502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3232
    SETDIJ:  cpu time    2.4200: real time    2.4385
     EDDAV:  cpu time   57.8628: real time   58.3784
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1196
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7226: real time   61.2622

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1031421E-04  (-0.8325639E-05)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1465779 magnetization      -0.0171061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.78312163
  -exchange      EXHF   =      2656.24950193
  -V(xc)+E(xc)   XCENC  =      3213.38309768
  PAW double counting   =    104338.27931718  -103380.33359777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.05481107
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36678533 eV

  energy without entropy =    -1169.36678533  energy(sigma->0) =    -1169.36678533
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3189
    SETDIJ:  cpu time    2.4644: real time    2.4738
     EDDAV:  cpu time   57.1448: real time   58.3093
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.9285: real time   61.1029

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.6674934E-05  (-0.5436332E-05)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      164.1465779 magnetization      -0.0171061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58161.92429454
  -Hartree energ DENC   =    -25849.78410703
  -exchange      EXHF   =      2656.24939444
  -V(xc)+E(xc)   XCENC  =      3213.38313033
  PAW double counting   =    104338.37437301  -103380.42878185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13516.05362924
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1169.36679201 eV

  energy without entropy =    -1169.36679201  energy(sigma->0) =    -1169.36679201
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.4531       2 -72.5602       3 -71.8110       4 -72.6009       5 -72.8388
       6 -72.0209       7 -72.2978       8 -72.0014       9 -72.2618      10 -71.9233
      11 -72.6191      12 -72.5610      13 -72.4345      14 -72.7125      15 -72.4333
      16 -72.4717      17 -72.1045      18 -72.6378      19 -72.6226      20 -72.5396
      21 -72.7675      22 -72.2424      23 -72.1428      24 -72.3937      25 -71.9925
      26 -72.4376      27 -72.5327      28 -72.4046      29 -72.3328      30 -72.4776
      31 -72.3083      32 -72.5460      33 -72.2835      34 -72.3257      35 -72.1439
      36 -63.9071      37 -63.8552      38 -64.1977      39 -64.0450      40 -64.3111
      41 -64.4134      42 -64.1084      43 -64.0989      44 -63.7200      45 -66.9517
      46 -64.1050      47 -64.6082      48 -64.3377      49 -63.6702      50 -64.4168
      51 -63.8698      52 -64.2549      53 -63.7025      54 -64.3756      55 -64.3216
      56 -64.2076      57 -64.1721      58 -64.0897      59 -63.8880      60 -64.2783
      61 -63.7885      62 -64.4475      63 -67.3024      64 -64.0074      65 -63.9497
      66 -64.7575      67 -64.3647      68 -64.5018      69 -64.5314      70 -64.0965
      71 -64.2579      72 -63.9006      73 -64.2158      74 -64.5227      75 -64.0731
      76 -63.9007      77 -64.1430      78 -64.2301      79 -64.0435      80 -64.1485
      81 -64.8671      82 -64.0185      83 -64.3053      84 -64.6163      85 -63.8320
      86 -64.1208      87 -63.8818      88 -63.7380      89 -63.7835      90 -64.3765
      91 -64.1427      92 -64.0170      93 -64.5696      94 -63.9695      95 -64.1251
      96 -64.1482      97 -64.1224      98 -64.1302      99 -64.6172     100 -63.6895
     101 -64.0959     102 -64.4491     103 -64.0007     104 -64.3450     105 -64.3440
     106 -64.0472     107 -64.4214
 
 
 
 E-fermi :   3.2310     XC(G=0):  -8.7518     alpha+bet :-12.3988

 Fermi energy:         3.2310311656

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7742      1.00000
      2     -58.7236      1.00000
      3     -58.6613      1.00000
      4     -58.6233      1.00000
      5     -58.5682      1.00000
      6     -58.5663      1.00000
      7     -58.5510      1.00000
      8     -58.5460      1.00000
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    568      10.2215      0.00000
 Fermi energy:         3.2310311656

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7736      1.00000
      2     -58.7237      1.00000
      3     -58.6614      1.00000
      4     -58.6231      1.00000
      5     -58.5690      1.00000
      6     -58.5669      1.00000
      7     -58.5518      1.00000
      8     -58.5462      1.00000
      9     -58.5360      1.00000
     10     -58.5191      1.00000
     11     -58.5054      1.00000
     12     -58.5023      1.00000
     13     -58.4571      1.00000
     14     -58.4337      1.00000
     15     -58.4256      1.00000
     16     -58.4012      1.00000
     17     -58.3961      1.00000
     18     -58.3909      1.00000
     19     -58.3757      1.00000
     20     -58.3652      1.00000
     21     -58.3029      1.00000
     22     -58.2972      1.00000
     23     -58.2864      1.00000
     24     -58.2846      1.00000
     25     -58.2811      1.00000
     26     -58.2623      1.00000
     27     -58.2252      1.00000
     28     -58.1575      1.00000
     29     -58.1507      1.00000
     30     -58.1003      1.00000
     31     -58.0711      1.00000
     32     -58.0136      1.00000
     33     -57.9817      1.00000
     34     -57.9326      1.00000
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     36     -33.4688      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.731 -19.385   0.010  -0.016   0.004  -0.003   0.018  -0.005
-19.385   7.322  -0.005  -0.008   0.003   0.002  -0.003   0.001
  0.010  -0.005 -23.412   0.005  -0.009   7.729  -0.003   0.006
 -0.016  -0.008   0.005 -23.321  -0.006  -0.003   7.667   0.004
  0.004   0.003  -0.009  -0.006 -23.314   0.006   0.004   7.663
 -0.003   0.002   7.729  -0.003   0.006   6.308   0.001  -0.001
  0.018  -0.003  -0.003   7.667   0.004   0.001   6.327  -0.001
 -0.005   0.001   0.006   0.004   7.663  -0.001  -0.001   6.327
 -0.005  -0.003   0.005   0.001   0.006  -0.003  -0.001  -0.002
  0.004   0.001  -0.008   0.006   0.001   0.008  -0.002  -0.001
  0.011   0.011   0.004  -0.015  -0.003  -0.001   0.011   0.001
 -0.003  -0.002   0.001   0.003  -0.023  -0.001  -0.003   0.012
  0.026   0.019   0.006  -0.007   0.003  -0.002   0.002  -0.002
 -0.006  -0.004   0.006   0.001   0.007  -0.004  -0.001  -0.002
  0.005   0.001  -0.010   0.006   0.001   0.009  -0.001  -0.001
  0.013   0.013   0.004  -0.018  -0.003  -0.001   0.014   0.002
 -0.004  -0.003   0.001   0.004  -0.028  -0.001  -0.003   0.015
  0.032   0.022   0.008  -0.009   0.004  -0.003   0.003  -0.002
 pseudopotential strength for first ion, spin component:           2
 -4.730 -19.388   0.010  -0.016   0.005  -0.003   0.018  -0.005
-19.388   7.325  -0.005  -0.008   0.003   0.002  -0.003   0.001
  0.010  -0.005 -23.415   0.004  -0.009   7.730  -0.003   0.006
 -0.016  -0.008   0.004 -23.324  -0.006  -0.003   7.669   0.004
  0.005   0.003  -0.009  -0.006 -23.318   0.006   0.004   7.666
 -0.003   0.002   7.730  -0.003   0.006   6.307   0.001  -0.001
  0.018  -0.003  -0.003   7.669   0.004   0.001   6.326  -0.001
 -0.005   0.001   0.006   0.004   7.666  -0.001  -0.001   6.326
 -0.005  -0.003   0.006   0.000   0.005  -0.004  -0.000  -0.002
  0.003   0.001  -0.009   0.004   0.000   0.008  -0.000  -0.000
  0.011   0.011   0.002  -0.014  -0.003   0.001   0.011   0.002
 -0.004  -0.002   0.000   0.003  -0.023  -0.000  -0.003   0.012
  0.025   0.019   0.005  -0.007   0.003  -0.001   0.002  -0.002
 -0.006  -0.004   0.007   0.001   0.006  -0.004  -0.000  -0.002
  0.004   0.001  -0.011   0.004   0.001   0.009   0.000  -0.000
  0.014   0.013   0.003  -0.018  -0.004   0.000   0.013   0.002
 -0.004  -0.003   0.001   0.004  -0.028  -0.000  -0.003   0.015
  0.031   0.022   0.006  -0.009   0.004  -0.002   0.003  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.139  -0.001   0.000  -0.000  -0.000   0.001  -0.001  -0.001  -0.005   0.025  -0.003   0.030   0.002   0.004  -0.022
 -0.139   1.535  -0.002   0.003  -0.002   0.084   0.001   0.001  -0.061  -0.112   0.390  -0.064   0.526   0.043   0.088  -0.255
 -0.001  -0.002   1.962  -0.000   0.000  -0.086  -0.001   0.000  -0.008  -0.027  -0.029  -0.000  -0.050   0.006   0.026   0.027
  0.000   0.003  -0.000   1.962   0.000  -0.001  -0.081   0.000  -0.000  -0.003  -0.007   0.001   0.039   0.000   0.002   0.008
 -0.000  -0.002   0.000   0.000   1.961   0.000   0.000  -0.083  -0.002  -0.000   0.005   0.052   0.000   0.001   0.000  -0.004
 -0.000   0.084  -0.086  -0.001   0.000   0.155  -0.003  -0.003  -0.022  -0.186  -0.182   0.005  -0.311   0.017   0.128   0.122
  0.001   0.001  -0.001  -0.081   0.000  -0.003   0.244  -0.004   0.004  -0.003  -0.008   0.032   0.198  -0.003  -0.006  -0.005
 -0.001   0.001   0.000   0.000  -0.083  -0.003  -0.004   0.233   0.016   0.004   0.022   0.315   0.012  -0.012  -0.003  -0.014
 -0.001  -0.061  -0.008  -0.000  -0.002  -0.022   0.004   0.016   2.442   0.018   0.127  -0.091   0.097  -1.417  -0.013  -0.087
 -0.005  -0.112  -0.027  -0.003  -0.000  -0.186  -0.003   0.004   0.018   3.047   0.641  -0.048   0.653  -0.013  -1.892  -0.432
  0.025   0.390  -0.029  -0.007   0.005  -0.182  -0.008   0.022   0.127   0.641   9.896  -0.028  -1.130  -0.089  -0.432  -6.469
 -0.003  -0.064  -0.000   0.001   0.052   0.005   0.032   0.315  -0.091  -0.048  -0.028   3.726  -0.206   0.065   0.033   0.021
  0.030   0.526  -0.050   0.039   0.000  -0.311   0.198   0.012   0.097   0.653  -1.130  -0.206   8.609  -0.064  -0.457   0.774
  0.002   0.043   0.006   0.000   0.001   0.017  -0.003  -0.012  -1.417  -0.013  -0.089   0.065  -0.064   0.826   0.011   0.061
  0.004   0.088   0.026   0.002   0.000   0.128  -0.006  -0.003  -0.013  -1.892  -0.432   0.033  -0.457   0.011   1.184   0.294
 -0.022  -0.255   0.027   0.008  -0.004   0.122  -0.005  -0.014  -0.087  -0.432  -6.469   0.021   0.774   0.061   0.294   4.286
  0.003   0.044  -0.000  -0.002  -0.045  -0.004  -0.018  -0.213   0.065   0.033   0.022  -2.333   0.142  -0.045  -0.023  -0.016
 -0.029  -0.349   0.045  -0.034  -0.001   0.211  -0.142  -0.008  -0.064  -0.458   0.776   0.141  -5.625   0.042   0.321  -0.533
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000  -0.003   0.000   0.000   0.000  -0.002   0.001   0.000   0.004   0.002  -0.010  -0.001  -0.011  -0.004  -0.004   0.007
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.001   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.001   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.002  -0.000  -0.000  -0.000   0.002  -0.001   0.000  -0.006  -0.006   0.010  -0.000   0.012   0.004   0.005  -0.006
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001   0.001  -0.000   0.000  -0.001
 -0.000   0.004  -0.000   0.000   0.001  -0.006   0.001   0.001  -0.000   0.010  -0.019  -0.001  -0.028  -0.005  -0.009   0.013
 -0.000   0.002   0.001   0.001   0.000  -0.006   0.002   0.000   0.010   0.005  -0.024  -0.001  -0.031  -0.009  -0.009   0.016
 -0.000  -0.010   0.001  -0.000   0.000   0.010  -0.000   0.001  -0.019  -0.024   0.028  -0.003   0.036   0.013   0.016  -0.019
 -0.000  -0.001   0.000   0.000   0.000  -0.000   0.000   0.001  -0.001  -0.001  -0.003  -0.003  -0.005  -0.000  -0.001   0.002
  0.001  -0.011   0.001  -0.000   0.000   0.012  -0.001   0.001  -0.028  -0.031   0.036  -0.005   0.054   0.019   0.024  -0.023
  0.000  -0.004   0.000  -0.000  -0.001   0.004  -0.000  -0.000  -0.005  -0.009   0.013  -0.000   0.019   0.006   0.007  -0.008
  0.000  -0.004  -0.000  -0.001  -0.000   0.005  -0.000   0.000  -0.009  -0.009   0.016  -0.001   0.024   0.007   0.010  -0.011
  0.000   0.007  -0.001   0.000  -0.000  -0.006  -0.000  -0.001   0.013   0.016  -0.019   0.002  -0.023  -0.008  -0.011   0.012
  0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.002  -0.000   0.005   0.001   0.002  -0.001
 -0.000   0.010  -0.001   0.000  -0.000  -0.009  -0.001  -0.001   0.019   0.024  -0.023   0.005  -0.039  -0.013  -0.018   0.014


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.630  10.172
    2        2.234   6.307   1.698  10.239
    3        2.268   6.337   1.867  10.471
    4        2.224   6.309   1.591  10.124
    5        2.218   6.286   1.585  10.089
    6        2.240   6.327   1.792  10.359
    7        2.234   6.325   1.641  10.200
    8        2.244   6.347   1.709  10.300
    9        2.244   6.327   1.732  10.303
   10        2.236   6.314   1.673  10.224
   11        2.217   6.292   1.588  10.098
   12        2.233   6.323   1.648  10.203
   13        2.226   6.301   1.622  10.149
   14        2.220   6.295   1.610  10.125
   15        2.230   6.323   1.625  10.178
   16        2.227   6.307   1.627  10.161
   17        2.240   6.331   1.688  10.260
   18        2.231   6.319   1.670  10.220
   19        2.220   6.297   1.594  10.111
   20        2.227   6.308   1.629  10.164
   21        2.226   6.310   1.611  10.147
   22        2.235   6.326   1.661  10.223
   23        2.242   6.341   1.697  10.280
   24        2.230   6.318   1.643  10.191
   25        2.240   6.344   1.659  10.243
   26        2.223   6.295   1.626  10.144
   27        2.233   6.316   1.680  10.230
   28        2.231   6.321   1.644  10.197
   29        2.232   6.317   1.639  10.188
   30        2.228   6.305   1.669  10.202
   31        2.229   6.315   1.628  10.173
   32        2.228   6.312   1.621  10.160
   33        2.231   6.307   1.716  10.254
   34        2.230   6.317   1.641  10.188
   35        2.244   6.340   1.714  10.299
   36        1.594   3.540   0.000   5.134
   37        1.575   3.506   0.000   5.081
   38        1.573   3.527   0.000   5.100
   39        1.575   3.549   0.000   5.124
   40        1.575   3.542   0.000   5.117
   41        1.576   3.535   0.000   5.112
   42        1.575   3.541   0.000   5.116
   43        1.578   3.563   0.000   5.141
   44        1.573   3.538   0.000   5.111
   45        1.593   3.426   0.000   5.019
   46        1.597   3.301   0.000   4.898
   47        1.576   3.549   0.000   5.125
   48        1.577   3.554   0.000   5.131
   49        1.573   3.515   0.000   5.087
   50        1.579   3.535   0.000   5.115
   51        1.576   3.549   0.000   5.125
   52        1.577   3.550   0.000   5.127
   53        1.577   3.540   0.000   5.117
   54        1.598   3.549   0.000   5.147
   55        1.581   3.571   0.000   5.152
   56        1.581   3.563   0.000   5.144
   57        1.575   3.522   0.000   5.096
   58        1.577   3.547   0.000   5.124
   59        1.574   3.507   0.000   5.081
   60        1.581   3.547   0.000   5.129
   61        1.575   3.530   0.000   5.106
   62        1.580   3.582   0.000   5.163
   63        1.596   3.404   0.000   5.000
   64        1.575   3.534   0.000   5.109
   65        1.573   3.517   0.000   5.090
   66        1.590   3.573   0.000   5.163
   67        1.578   3.561   0.000   5.139
   68        1.581   3.577   0.000   5.158
   69        1.608   3.538   0.000   5.146
   70        1.578   3.550   0.000   5.128
   71        1.579   3.544   0.000   5.124
   72        1.576   3.518   0.000   5.094
   73        1.578   3.544   0.000   5.122
   74        1.581   3.571   0.000   5.152
   75        1.575   3.531   0.000   5.106
   76        1.575   3.537   0.000   5.112
   77        1.578   3.559   0.000   5.137
   78        1.577   3.552   0.000   5.129
   79        1.577   3.552   0.000   5.129
   80        1.577   3.543   0.000   5.120
   81        1.580   3.578   0.000   5.159
   82        1.575   3.523   0.000   5.098
   83        1.577   3.552   0.000   5.129
   84        1.579   3.574   0.000   5.153
   85        1.579   3.537   0.000   5.116
   86        1.575   3.529   0.000   5.104
   87        1.577   3.542   0.000   5.119
   88        1.577   3.529   0.000   5.105
   89        1.577   3.519   0.000   5.097
   90        1.576   3.544   0.000   5.120
   91        1.577   3.547   0.000   5.125
   92        1.576   3.533   0.000   5.109
   93        1.580   3.563   0.000   5.143
   94        1.574   3.530   0.000   5.105
   95        1.579   3.554   0.000   5.133
   96        1.578   3.551   0.000   5.128
   97        1.577   3.568   0.000   5.146
   98        1.579   3.542   0.000   5.121
   99        1.579   3.555   0.000   5.134
  100        1.575   3.542   0.000   5.117
  101        1.574   3.532   0.000   5.106
  102        1.578   3.553   0.000   5.131
  103        1.576   3.528   0.000   5.104
  104        1.578   3.550   0.000   5.128
  105        1.580   3.562   0.000   5.142
  106        1.580   3.549   0.000   5.129
  107        1.580   3.571   0.000   5.151
--------------------------------------------------
tot        191.805 475.821  58.067 725.694



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.001  -0.006  -0.005
    2        0.000  -0.001   0.000  -0.000
    3        0.000  -0.001  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.001
    6       -0.000  -0.000  -0.003  -0.003
    7       -0.000  -0.000  -0.000  -0.000
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.001  -0.007  -0.008
   10       -0.002  -0.001  -0.039  -0.041
   11        0.000   0.001  -0.002  -0.001
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000  -0.001  -0.001
   20       -0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000  -0.000  -0.000
   25        0.000   0.000  -0.001  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.001   0.003   0.005
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000  -0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000  -0.000  -0.000  -0.001
   35       -0.000  -0.000  -0.000  -0.000
   36        0.001   0.033   0.000   0.034
   37        0.001   0.028   0.000   0.029
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.008  -0.311   0.000  -0.319
   46        0.012   0.536   0.000   0.549
   47        0.000   0.003   0.000   0.003
   48       -0.000  -0.003   0.000  -0.003
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.001   0.000   0.001
   54       -0.000  -0.004   0.000  -0.004
   55        0.000   0.001   0.000   0.001
   56        0.000   0.002   0.000   0.002
   57       -0.000  -0.000   0.000  -0.000
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.001  -0.227   0.000  -0.227
   64       -0.000   0.001   0.000   0.001
   65       -0.000  -0.003   0.000  -0.003
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000   0.000   0.000   0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70        0.000   0.009   0.000   0.010
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000   0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.004   0.000   0.004
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.004   0.067  -0.054   0.017
 
    CHARGE:  cpu time    0.1197: real time    0.1198
    FORLOC:  cpu time    0.0337: real time    0.0337
    FORHF :  cpu time  116.2760: real time  119.4695
    FORNL :  cpu time    0.8321: real time    0.8374
    STRESS:  cpu time    2.4576: real time    2.5762
    FORCOR:  cpu time    0.3472: real time    0.3513
    FORHAR:  cpu time    0.0452: real time    0.0460
    MIXING:  cpu time    0.0030: real time    0.0030
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -20974.10592-21725.07979-15463.25605    75.75287   550.56308   251.55380
  Hartree  7487.75629  7130.46588 11231.57526     4.11996   318.44797   170.99015
  E(xc)   -3309.49067 -3310.32435 -3309.55679     0.22555     0.61431     0.12395
  Local    -786.92696   309.50673-10004.13837   -63.74592  -861.53270  -413.11517
  n-local -1044.61355 -1030.50567 -1027.56877    -1.01756    -7.65402     2.05090
  augment  2314.51816  2307.94374  2301.18920    -1.55041     2.95811    -1.54763
  Kinetic 15848.92777 15811.63448 15771.45393   -13.27318     1.72359    -8.22913
  Fock    -2688.17141 -2679.65434 -2676.26713     0.33905    -3.50587     0.67046
  -------------------------------------------------------------------------------------
  Total      17.13693   -16.77011    -7.32550     0.85034     1.61448     2.49734
  in kB      22.36179   -21.88312    -9.55896     1.10960     2.10671     3.25874
  external pressure =       -3.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.261E+02 0.175E+03 0.694E+02   0.269E+02 -.174E+03 -.712E+02   -.118E+00 0.897E+00 0.250E+00   0.422E-02 0.517E-02 0.557E-02
   -.616E+02 -.235E+03 0.115E+03   0.617E+02 0.228E+03 -.114E+03   -.997E+00 -.959E+00 0.113E+01   0.236E-02 0.116E-01 -.108E-02
   0.268E+03 -.134E+02 0.808E+01   -.265E+03 0.155E+02 -.818E+01   0.369E+01 -.485E-01 0.185E+01   -.609E-02 -.633E-02 -.193E-02
   0.448E+02 0.598E+02 0.232E+02   -.458E+02 -.616E+02 -.226E+02   0.152E+00 0.464E+00 -.449E+00   0.328E-03 -.185E-02 0.822E-03
   0.976E+02 -.103E+03 -.346E+02   -.980E+02 0.102E+03 0.346E+02   0.532E+00 -.115E+01 -.556E+00   -.125E-02 0.820E-02 -.156E-03
   0.311E+02 -.336E+02 0.432E+02   -.330E+02 0.326E+02 -.444E+02   0.525E+01 -.526E+00 0.178E+01   -.998E-03 -.688E-02 0.217E-02
   -.374E+02 0.401E+02 -.235E+02   0.382E+02 -.387E+02 0.227E+02   -.935E+00 -.773E-01 -.571E+00   -.451E-02 -.854E-03 0.143E-02
   -.590E+02 -.346E+02 0.298E+02   0.593E+02 0.338E+02 -.316E+02   -.144E+01 -.565E+00 0.214E+00   -.207E-02 0.781E-02 0.709E-03
   -.151E+02 0.331E+02 -.284E+03   0.146E+02 -.323E+02 0.280E+03   -.277E+00 0.161E+01 -.137E+01   0.907E-02 0.342E-03 0.816E-02
   -.494E+02 -.519E+02 -.173E+03   0.496E+02 0.502E+02 0.173E+03   -.504E+00 -.256E+01 0.583E+00   0.514E-02 -.110E-01 -.874E-02
   -.625E+01 0.321E+02 -.139E+02   0.663E+01 -.328E+02 0.124E+02   0.315E+00 -.328E-01 -.549E+00   0.309E-02 0.107E-01 -.225E-02
   0.827E+02 -.496E+01 -.199E+02   -.829E+02 0.586E+01 0.215E+02   0.690E-01 0.792E+00 0.917E+00   -.518E-02 0.325E-02 0.139E-02
   0.362E+02 -.150E+02 -.888E+02   -.365E+02 0.140E+02 0.886E+02   -.960E+00 0.176E+00 -.701E+00   -.704E-03 -.911E-02 -.481E-03
   0.580E+02 0.967E+01 -.541E+02   -.582E+02 -.972E+01 0.529E+02   0.230E+00 0.865E+00 -.616E+00   -.178E-03 0.582E-02 -.484E-03
   -.538E+02 0.234E+01 -.660E+02   0.548E+02 -.273E+01 0.677E+02   -.686E-01 0.263E+00 -.508E+00   -.169E-02 0.133E-02 -.398E-03
   0.645E+01 -.267E+02 0.387E+01   -.595E+01 0.260E+02 -.304E+01   0.509E+00 -.733E+00 0.119E+01   -.396E-02 -.759E-02 -.158E-02
   -.824E+01 -.741E+01 -.638E+02   0.881E+01 0.778E+01 0.649E+02   0.126E+01 -.237E+00 -.131E+01   -.307E-02 0.607E-02 -.142E-02
   0.213E+02 0.183E+02 0.462E+02   -.205E+02 -.192E+02 -.458E+02   0.816E+00 0.375E+00 0.595E+00   0.726E-03 0.333E-02 0.684E-03
   0.155E+02 -.237E+02 -.432E+01   -.163E+02 0.255E+02 0.504E+01   -.208E-01 -.667E+00 0.955E-01   0.330E-02 -.920E-02 -.285E-02
   0.309E+02 -.158E+02 -.700E+02   -.317E+02 0.145E+02 0.703E+02   -.188E+00 -.794E+00 -.975E+00   0.301E-02 0.560E-02 -.148E-02
   0.603E+02 0.446E+01 0.495E+02   -.599E+02 -.559E+01 -.503E+02   0.203E+00 0.183E+00 0.688E+00   -.362E-02 0.156E-02 0.225E-03
   0.511E+02 -.457E+02 0.744E+01   -.509E+02 0.467E+02 -.786E+01   0.149E+01 -.142E+01 0.618E+00   -.361E-02 -.616E-02 -.116E-02
   -.919E+01 -.611E+02 0.124E+02   0.832E+01 0.594E+02 -.123E+02   -.607E+00 -.190E+01 0.302E+00   -.267E-02 0.431E-02 -.131E-02
   -.811E+02 0.129E+02 0.253E+02   0.793E+02 -.129E+02 -.264E+02   -.570E+00 0.127E+01 -.511E-02   0.263E-02 0.169E-02 -.134E-02
   -.279E+02 -.216E+01 -.645E+01   0.284E+02 0.266E+01 0.624E+01   0.349E+00 0.644E+00 -.400E-01   0.282E-03 -.764E-02 -.305E-02
   -.112E+03 -.665E+01 -.530E+02   0.112E+03 0.670E+01 0.519E+02   -.898E+00 0.132E+01 -.127E+01   -.375E-03 0.560E-02 -.122E-02
   -.243E+02 0.196E+02 0.273E+03   0.244E+02 -.207E+02 -.269E+03   -.135E+01 0.808E+00 0.108E+01   -.425E-02 -.546E-02 -.627E-02
   0.127E+02 0.954E+02 0.283E+02   -.121E+02 -.956E+02 -.286E+02   0.821E+00 0.115E+01 -.201E-01   0.361E-02 -.292E-02 0.268E-02
   0.467E+02 -.355E+02 0.612E+02   -.449E+02 0.372E+02 -.617E+02   0.128E+01 0.648E+00 0.771E+00   0.177E-02 0.855E-02 0.107E-02
   0.102E+03 0.238E+02 0.240E+02   -.100E+03 -.230E+02 -.236E+02   0.238E+01 0.663E+00 -.225E+00   -.329E-02 -.453E-02 -.108E-03
   0.355E+02 0.731E+02 0.210E+02   -.347E+02 -.733E+02 -.196E+02   0.872E+00 0.981E+00 -.130E+00   -.323E-02 -.116E-02 0.173E-02
   0.685E+02 -.200E+02 0.106E+02   -.691E+02 0.205E+02 -.975E+01   0.108E+01 0.545E+00 0.360E+00   -.300E-02 0.600E-02 0.605E-03
   -.239E+02 -.119E+02 0.703E+02   0.245E+02 0.118E+02 -.691E+02   0.378E+01 0.145E+00 -.188E+01   0.619E-02 -.857E-02 -.133E-02
   -.947E+01 -.151E+02 0.423E+01   0.842E+01 0.141E+02 -.441E+01   0.933E+00 -.107E+01 -.276E+00   -.582E-03 -.194E-02 0.335E-02
   -.513E+02 -.773E+01 -.259E+02   0.514E+02 0.790E+01 0.260E+02   0.205E+00 0.137E+01 -.802E+00   0.153E-02 0.935E-02 -.112E-03
   0.176E+02 0.634E+01 -.892E+02   -.198E+02 -.651E+01 0.897E+02   0.196E+01 -.857E-01 -.415E+00   0.466E-02 -.650E-02 -.127E-02
   -.274E+02 0.558E+02 0.113E+03   0.296E+02 -.600E+02 -.122E+03   -.214E+01 0.468E+01 0.784E+01   0.225E-02 0.120E-02 -.254E-02
   -.212E+02 -.308E+02 0.524E+02   0.226E+02 0.291E+02 -.597E+02   -.130E+01 0.195E+01 0.755E+01   0.254E-02 0.656E-02 0.760E-03
   0.389E+02 -.260E+02 0.387E+02   -.389E+02 0.278E+02 -.429E+02   0.961E-01 -.205E+01 0.331E+01   -.330E-02 -.357E-02 0.111E-02
   0.458E+02 -.102E+02 0.824E+02   -.474E+02 0.129E+02 -.899E+02   0.138E+01 -.175E+01 0.682E+01   0.395E-03 -.947E-03 -.237E-03
   0.523E+02 -.373E+02 0.809E+02   -.550E+02 0.415E+02 -.884E+02   0.268E+01 -.396E+01 0.702E+01   -.109E-02 0.413E-02 -.676E-04
   0.577E+01 0.733E+01 0.548E+02   -.817E+01 -.875E+01 -.617E+02   0.221E+01 0.117E+01 0.651E+01   -.151E-02 -.264E-02 -.183E-03
   0.235E+01 0.365E+02 0.985E+02   -.384E+01 -.389E+02 -.106E+03   0.129E+01 0.184E+01 0.575E+01   -.208E-02 -.477E-03 -.134E-03
   0.296E+01 -.182E+02 0.889E+02   -.454E+01 0.193E+02 -.945E+02   0.133E+01 -.370E+00 0.446E+01   -.112E-02 0.345E-02 -.248E-03
   0.133E+03 0.109E+03 -.145E+00   -.171E+03 -.142E+03 -.293E+01   0.321E+02 0.259E+02 0.193E+01   0.450E-02 0.107E-02 0.112E-01
   -.195E+02 0.103E+03 -.166E+03   0.145E+02 -.110E+03 0.180E+03   0.433E+01 0.699E+01 -.120E+02   0.350E-02 -.151E-02 -.217E-03
   0.979E+01 0.166E+02 -.591E+02   -.118E+02 -.189E+02 0.638E+02   0.182E+01 0.190E+01 -.421E+01   0.171E-02 0.493E-02 0.606E-04
   0.349E+02 0.243E+02 -.147E+03   -.304E+02 -.278E+02 0.155E+03   -.490E+01 0.193E+01 -.703E+01   -.275E-02 0.210E-02 -.629E-03
   0.851E+02 0.270E+02 -.718E+02   -.888E+02 -.264E+02 0.768E+02   0.342E+01 -.154E+00 -.498E+01   -.720E-03 -.477E-02 0.319E-03
   -.146E+02 0.540E+01 -.592E+02   0.188E+02 -.654E+01 0.651E+02   -.398E+01 0.149E+01 -.621E+01   -.205E-03 0.242E-02 0.323E-03
   -.395E+02 -.499E+02 -.943E+02   0.416E+02 0.514E+02 0.101E+03   -.221E+01 -.193E+00 -.617E+01   -.293E-03 0.106E-02 0.675E-03
   -.683E+02 0.284E+02 -.130E+03   0.745E+02 -.282E+02 0.139E+03   -.596E+01 -.110E+01 -.731E+01   -.202E-02 -.383E-02 0.265E-03
   -.262E+02 0.397E+02 -.615E+02   0.270E+02 -.423E+02 0.654E+02   -.428E+00 0.957E+00 -.358E+01   -.184E-02 0.286E-02 0.290E-03
   -.500E+02 -.325E+02 0.895E+02   0.538E+02 0.365E+02 -.933E+02   -.282E+01 -.384E+01 0.352E+01   0.358E-02 -.737E-02 -.372E-02
   -.381E+02 0.274E+02 -.905E+02   0.417E+02 -.264E+02 0.987E+02   -.303E+01 -.115E+01 -.670E+01   0.157E-02 -.845E-03 0.230E-02
   -.560E+02 -.472E+02 -.113E+03   0.596E+02 0.486E+02 0.124E+03   -.245E+01 -.138E+01 -.834E+01   0.991E-03 0.557E-02 0.240E-03
   0.531E+02 0.245E+01 -.969E+02   -.527E+02 -.150E+01 0.109E+03   -.111E+01 -.106E+01 -.111E+02   -.171E-02 -.219E-02 0.481E-03
   -.140E+02 0.401E+02 -.708E+02   0.173E+02 -.417E+02 0.770E+02   -.273E+01 0.150E+01 -.577E+01   0.747E-04 -.113E-02 0.645E-03
   -.327E+02 -.182E+02 -.597E+02   0.376E+02 0.166E+02 0.659E+02   -.396E+01 0.157E+01 -.640E+01   -.542E-03 0.347E-02 0.673E-03
   -.855E+02 -.287E+00 -.836E+02   0.941E+02 -.579E+00 0.907E+02   -.666E+01 0.924E+00 -.620E+01   -.106E-03 -.282E-02 -.453E-04
   -.389E+02 0.177E+02 -.827E+02   0.424E+02 -.190E+02 0.898E+02   -.331E+01 0.136E+01 -.661E+01   -.158E-02 -.769E-03 0.859E-03
   -.195E+02 0.211E+02 -.855E+02   0.212E+02 -.244E+02 0.920E+02   -.206E+01 0.295E+01 -.546E+01   -.687E-03 0.361E-02 0.279E-03
   -.135E+03 -.138E+03 0.355E+02   0.169E+03 0.176E+03 -.357E+02   -.277E+02 -.307E+02 0.901E+00   0.656E-02 -.143E-01 0.444E-02
   -.458E+01 0.454E+02 0.127E+03   0.582E+01 -.466E+02 -.135E+03   -.623E+00 0.135E+01 0.716E+01   0.333E-02 -.768E-03 0.172E-02
   0.159E+01 -.273E+01 0.108E+03   -.191E+01 -.337E+01 -.115E+03   0.103E+01 0.643E+01 0.585E+01   0.100E-02 0.453E-02 -.460E-03
   -.998E+02 -.270E+02 0.810E+02   0.114E+03 0.279E+02 -.861E+02   -.106E+02 -.585E+00 0.459E+01   -.182E-02 -.308E-02 -.845E-04
   0.447E+02 0.379E+02 0.993E+02   -.477E+02 -.373E+02 -.106E+03   0.189E+01 -.956E+00 0.595E+01   -.148E-02 -.393E-03 0.101E-02
   0.561E+02 -.438E+02 0.586E+02   -.591E+02 0.466E+02 -.618E+02   0.179E+01 -.252E+01 0.313E+01   -.145E-02 0.356E-02 -.138E-04
   -.290E+03 0.486E+02 0.154E+03   0.314E+03 -.538E+02 -.165E+03   -.182E+02 0.454E+01 0.105E+02   0.271E-02 -.600E-02 0.264E-02
   -.747E+01 0.320E+02 0.112E+03   0.529E+01 -.320E+02 -.120E+03   0.233E+01 -.806E-01 0.666E+01   -.179E-02 -.199E-04 0.240E-02
   0.125E+02 -.702E+02 0.158E+03   -.186E+02 0.725E+02 -.169E+03   0.500E+01 -.183E+01 0.932E+01   0.125E-02 0.569E-02 0.561E-03
   0.113E+02 -.244E+02 0.115E+03   -.127E+02 0.251E+02 -.121E+03   0.131E+01 -.902E+00 0.533E+01   -.717E-03 0.262E-02 -.192E-03
   0.156E+02 -.319E+02 0.141E+03   -.184E+02 0.365E+02 -.149E+03   0.295E+01 -.334E+01 0.703E+01   0.927E-03 -.523E-02 -.117E-05
   0.211E+02 -.442E+02 0.117E+03   -.214E+02 0.481E+02 -.127E+03   -.376E-01 -.282E+01 0.788E+01   0.172E-02 0.235E-02 0.586E-03
   0.444E+02 -.405E+02 0.101E+03   -.462E+02 0.427E+02 -.108E+03   0.163E+01 -.141E+01 0.642E+01   -.173E-02 0.836E-03 -.793E-04
   0.283E+02 -.210E+02 0.107E+03   -.297E+02 0.242E+02 -.113E+03   0.123E+01 -.302E+01 0.520E+01   -.185E-02 -.285E-02 0.493E-03
   0.116E+02 -.284E+02 0.993E+02   -.117E+02 0.307E+02 -.106E+03   -.109E-01 -.114E+01 0.555E+01   -.151E-02 0.191E-02 0.361E-03
   -.197E+02 -.886E+02 0.104E+03   0.179E+02 0.950E+02 -.109E+03   0.192E+01 -.403E+01 0.422E+01   0.226E-02 0.186E-02 -.151E-02
   0.221E+02 0.717E+02 0.135E+03   -.273E+02 -.756E+02 -.141E+03   0.505E+01 0.189E+01 0.455E+01   0.608E-03 -.397E-02 0.886E-03
   -.600E+02 0.106E+02 0.103E+03   0.651E+02 -.107E+02 -.113E+03   -.491E+01 -.800E+00 0.848E+01   0.496E-04 0.295E-02 0.770E-03
   -.273E+02 -.618E+01 -.628E+02   0.296E+02 0.665E+01 0.683E+02   -.213E+01 0.493E+00 -.460E+01   0.582E-03 -.240E-02 -.852E-03
   0.890E+01 0.515E+02 -.123E+03   -.783E+01 -.553E+02 0.131E+03   -.107E+01 0.312E+01 -.773E+01   0.171E-02 -.136E-02 -.855E-03
   0.161E+02 0.127E+02 -.117E+03   -.156E+02 -.151E+02 0.126E+03   -.546E+00 0.203E+01 -.784E+01   0.986E-03 0.385E-02 0.192E-03
   0.438E+02 0.213E+02 -.618E+02   -.458E+02 -.234E+02 0.671E+02   0.173E+01 0.111E+01 -.479E+01   -.201E-02 -.215E-02 0.636E-04
   0.463E+02 0.104E+03 -.832E+02   -.511E+02 -.112E+03 0.891E+02   0.474E+01 0.552E+01 -.526E+01   -.148E-02 -.694E-03 -.485E-03
   -.168E+02 0.118E+02 -.107E+03   0.205E+02 -.142E+02 0.116E+03   -.353E+01 0.210E+01 -.837E+01   -.141E-02 0.282E-02 -.659E-04
   -.277E+01 -.212E+02 -.353E+02   0.121E+01 0.243E+02 0.390E+02   0.158E+01 -.306E+01 -.362E+01   0.121E-02 -.269E-02 -.133E-02
   -.292E+02 -.340E+02 -.111E+03   0.289E+02 0.370E+02 0.119E+03   0.413E+00 -.166E+01 -.841E+01   -.276E-03 -.659E-03 -.945E-03
   0.275E+02 -.340E+02 -.757E+02   -.344E+02 0.381E+02 0.799E+02   0.675E+01 -.356E+01 -.360E+01   0.248E-03 0.336E-02 -.260E-03
   0.293E+02 -.196E+02 -.157E+03   -.305E+02 0.219E+02 0.166E+03   0.836E+00 -.232E+01 -.829E+01   -.235E-03 0.197E-02 0.430E-02
   0.492E+02 -.229E+00 -.138E+03   -.529E+02 -.341E+00 0.144E+03   0.331E+01 0.582E+00 -.580E+01   0.336E-02 -.568E-02 -.889E-03
   0.565E+01 -.134E+02 -.931E+02   -.574E+01 0.160E+02 0.985E+02   0.114E+01 -.259E+01 -.477E+01   0.190E-02 0.427E-02 -.821E-03
   0.221E+02 0.144E+02 -.115E+03   -.223E+02 -.164E+02 0.125E+03   -.265E+00 0.182E+01 -.918E+01   -.189E-02 0.106E-02 0.780E-04
   0.220E+02 -.233E+02 -.142E+03   -.234E+02 0.254E+02 0.151E+03   0.119E+01 -.187E+01 -.875E+01   -.172E-02 -.381E-02 -.674E-03
   -.596E+01 0.184E+02 -.137E+03   0.845E+01 -.207E+02 0.147E+03   -.216E+01 0.231E+01 -.844E+01   -.147E-02 0.259E-02 -.738E-03
   -.430E+02 0.412E+02 -.153E+03   0.433E+02 -.457E+02 0.161E+03   -.739E-01 0.415E+01 -.692E+01   0.121E-02 0.599E-03 0.850E-04
   -.324E+02 -.148E+02 -.129E+03   0.333E+02 0.146E+02 0.135E+03   -.143E+01 0.635E+00 -.426E+01   -.161E-02 -.432E-02 -.236E-02
   -.695E+02 0.570E+00 -.801E+02   0.724E+02 -.877E+00 0.859E+02   -.130E+01 0.494E+00 -.571E+01   -.474E-03 0.392E-02 -.120E-02
   0.226E+01 0.548E+02 0.139E+03   -.309E+01 -.587E+02 -.151E+03   0.608E+00 0.353E+01 0.109E+02   0.195E-02 0.124E-02 -.483E-03
   -.304E+02 -.213E+02 0.589E+02   0.309E+02 0.205E+02 -.626E+02   0.492E+00 0.956E+00 0.273E+01   0.163E-02 -.459E-02 -.244E-02
   0.389E+02 0.139E+02 0.872E+02   -.414E+02 -.164E+02 -.941E+02   0.687E+00 0.256E+01 0.561E+01   0.141E-02 0.334E-02 -.858E-03
   -.155E+02 0.220E+02 0.983E+02   0.180E+02 -.245E+02 -.105E+03   -.107E+01 0.240E+01 0.596E+01   -.121E-02 0.144E-02 0.148E-03
   -.928E+00 -.250E+01 0.111E+03   0.320E+01 0.370E+01 -.121E+03   -.226E+01 -.122E+01 0.960E+01   -.455E-03 -.388E-02 -.881E-03
   0.452E+02 -.129E+02 0.882E+02   -.460E+02 0.119E+02 -.968E+02   -.836E+00 0.145E+01 0.831E+01   -.174E-03 0.251E-02 -.579E-03
   0.481E+01 -.432E+02 0.107E+03   -.575E+01 0.472E+02 -.115E+03   -.133E+00 -.370E+01 0.714E+01   -.663E-03 0.475E-03 -.303E-03
   -.338E+02 -.131E+02 0.700E+02   0.372E+02 0.135E+02 -.762E+02   -.284E+01 -.275E+00 0.614E+01   -.120E-02 -.342E-02 -.754E-03
   -.958E+01 0.526E+02 0.116E+03   0.877E+01 -.579E+02 -.125E+03   0.570E+00 0.488E+01 0.790E+01   -.123E-02 0.234E-02 -.866E-03
 -----------------------------------------------------------------------------------------------
   0.408E+02 -.294E+02 -.534E+01   -.728E-12 -.227E-12 -.867E-12   -.107E+02 0.224E+02 0.308E+01   0.390E-02 0.805E-02 0.275E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00433      5.70701      2.46693         0.409658     -0.473410     -1.326059
     -0.00640      9.40478      2.41673         0.587119     -1.835602     -0.419485
      4.00174      1.92740      2.44107        -1.255067      1.031355     -0.992687
      3.82427      5.71015      2.33907        -0.745747     -1.438355      0.626475
      3.84366      9.41600      2.38877        -0.962910     -0.094960      0.494585
      7.70747      1.90401      2.39097        -2.757817     -0.350876     -1.295891
      7.54927      5.71328      2.41384         0.911809      0.824155      0.157295
      7.43671      9.44736      2.39763         1.372955     -0.211674     -1.299152
     11.31693      0.00452      9.41413        -0.200664      0.212324     -0.381461
     11.27084      3.54703      0.06606         0.339654      0.391079      0.081774
      0.02708      7.50836      0.03012         0.265551     -0.520163     -0.132532
      3.79947      0.12728      0.02902        -0.364055      0.314217      0.236718
      3.67715      3.84685      9.47552         0.383648     -0.541235      0.355162
      3.79699      7.64416     -0.06031        -0.116328     -0.496040     -0.014432
      7.55189      0.00003     -0.03526         0.777621     -0.569484      1.300197
      7.58711      3.77603      0.04262        -0.228826      0.145275     -0.492567
      7.62422      7.52316      9.49612        -0.416104      0.563706      1.828852
      1.93493     11.31251      7.20224         0.023068     -0.998720     -0.428078
      1.84577      3.61016      7.11504        -0.488906      1.595558      0.374641
      1.96327      7.48404      7.12794        -0.458463     -0.469901      0.912163
      5.67381      0.03490      7.26739         0.206940     -0.973917     -0.990224
      5.72137      3.68542      7.24479        -0.538808      1.832144     -0.500085
      5.72523      7.48834      7.21986        -0.092776     -0.151996     -0.418140
      9.41241      0.09610      7.16412        -0.406263     -0.394378     -0.360889
      9.43559      3.80351      7.17435         0.395770      0.239464     -0.218307
      9.45906      7.65390      7.12741         0.737450     -0.146894      0.423287
      1.72848      1.89983      4.70517         0.790561     -0.908970      0.509161
      1.97692      5.68087      4.78177         0.075189     -0.918637     -0.038231
      1.95314      9.43588      4.81173         0.438686      0.724248     -0.919783
      5.72194      1.92830      4.81983        -0.967785      0.246321      0.057289
      5.72592      5.71654      4.77791         0.281282     -0.636633      0.851648
      5.81056      9.44861      4.89617        -1.150166      0.196655      0.165006
      9.55178      1.96762      4.63295        -1.220656     -0.056316      2.155719
      9.55324      5.71670      4.83772        -1.210072      0.031720      0.356375
      9.45697      9.53833      4.67311         0.379481     -0.786897      1.093000
     11.20590      1.78259      0.00014         0.035780     -0.281678      0.111146
      0.06446      5.57576      0.55239        -0.342030      1.140787     -0.091222
      0.06406      9.48982      0.42853        -0.101541      0.510257      1.369468
      3.80600      1.98673      0.40293         0.040963     -0.598374     -0.396736
      3.69516      5.67238      0.38681         0.052131      0.720377      0.371967
      3.71737      9.46731      0.40773         0.352352     -0.363214      0.548599
      7.50506      1.90818      0.35022         0.129377     -0.097321      0.516324
      7.53044      5.71972      0.50464        -0.014805     -0.276100     -0.726410
      7.46205      9.37620      0.40362        -0.060042      0.719578     -0.491725
      0.36412      0.66647      2.25653        -1.769883     -3.474524     -0.892191
     -0.02965      3.49797      1.97569         0.028989      1.429617     -0.237586
     11.24746      7.58775      2.06213         0.055719     -0.102114     -0.099171
      3.99392      0.08908      1.90158        -1.085490     -1.280033      0.754435
      3.68574      3.78843      2.08878         0.192156      0.448269     -0.807193
      3.99340      7.56809      2.09808        -0.370812      0.584705     -1.212375
      7.61548     -0.04591      1.94108        -0.439823      1.369378     -0.326411
      7.81670      3.84302      1.91510        -0.695555     -1.120832      0.680450
      7.55544      7.64463      2.07892         0.253426     -1.520254     -0.188690
     11.24845      2.07767      4.51578         0.563416     -0.377204      0.212725
      0.04039      5.72748      4.38825         0.147272     -0.338918      0.492791
     -0.00814      9.51559      4.28582         0.911558     -0.183586      0.688909
      3.68415      1.93832      4.27933        -0.843178     -0.281455     -0.536042
      3.79081      5.64765      4.36716         0.181128      0.116992     -0.348024
      3.78583      9.37950      4.52628         0.382601      0.260106     -1.141900
      7.44462      1.90290      4.35414         0.920688      0.191631      0.039108
      7.58507      5.68812      4.46425        -0.283132      0.326101     -0.433812
      7.60329      9.36436      4.34859        -0.646660      0.072415      0.229528
      1.22159      1.52671      2.42349         2.391336      2.525640      0.848043
      1.87905      5.67644      2.79197         0.562199      0.324884      0.131751
      1.91366      9.21467      2.77488         0.877133      1.278274      0.099624
      5.64793      1.96356      2.78081         2.394756      0.182047      0.211382
      5.73950      5.70034      2.78921        -0.935460     -0.550769      0.175044
      5.67795      9.53958      2.85501        -1.020310     -0.028622      0.412658
      9.30044      1.71424      2.83087         2.713815     -0.077102      0.197398
      9.44869      5.70614      2.86304         0.502041     -0.084325      0.137067
      9.49245      9.58740      2.76382        -0.374970      0.221663     -0.501212
      1.80164      0.00376      4.97709         0.132320     -0.326961      0.606884
      1.74862      3.71367      5.12162         0.604982      0.776683      0.597928
      1.93006      7.48581      5.23195        -0.366576      0.761246     -0.221286
      5.66651     -0.02005      5.18701         0.017969      0.617649      0.590092
      5.66603      3.78536      5.22778         0.016478     -0.264779      0.035544
      5.74643      7.53247      5.21132        -0.110822      1.021036     -0.097743
      9.41160     -0.05408      5.20132         0.352164      1.903726     -0.143820
      9.33562      3.91933      5.24231         0.582681     -1.824220     -1.101173
      9.67803      7.66735      5.23399        -0.519409     -1.088339      0.343424
      1.91862      1.75846      6.62462        -0.161793      1.063638      0.230512
      1.97098      5.61475      6.78062        -0.167255     -0.226684     -0.197728
      1.94829      9.45715      6.71816        -0.207152     -0.151263      0.211716
      5.62450      1.89182      6.80979        -0.024260     -0.774168     -0.224450
      5.55030      5.74330      6.78202         0.597361     -1.635359     -0.158366
      5.88529      9.47333      6.85453        -0.344590      0.051954     -0.430727
      9.39752      1.89666      6.74904         0.255332     -0.391919     -0.549032
      9.47331      5.65985      6.88643         0.214014      1.120236     -0.914578
      9.16091      9.44961      6.81587         0.826265      0.021126      0.051963
      1.93083      0.12359      9.18111        -0.233794     -0.341357     -0.556332
      1.85851      3.66000      9.10760         0.045857      0.092659     -0.082467
      1.88453      7.64501      9.20911         1.251925     -0.408830     -0.061160
      5.67627     11.30696      9.20741        -0.545156      0.114254     -0.854912
      5.66299      3.84998      9.17412         0.045912     -0.121167     -0.193114
      5.65395      7.47786      9.14062         0.013347      0.368725      0.355237
      9.41398     11.18051      9.14762         0.265482      0.270935     -0.001206
      9.42971      3.72108      9.11335        -0.713534      0.472570      0.757865
      9.44071      7.54613      9.28120         1.390808      0.274008     -0.762183
      0.02347     11.19855      7.55624        -0.152421      0.161559     -0.063607
     -0.03053      3.65239      7.56205         1.094723      0.299698     -0.555590
      0.12639      7.47553      7.67456        -1.724948      0.484411     -0.512414
      3.74611     11.27264      7.57184         1.290349      0.232518      0.172242
      3.74389      3.73805      7.50344        -0.330545     -0.191044      0.994650
      3.86408      7.53787      7.53884        -1.772115      0.695576      0.889166
      7.57819      0.19524      7.61020        -1.127045     -0.235129     -0.054292
      7.52353      3.76690      7.49783         0.163970      0.098153      0.862399
      7.62579      7.37489      7.62938        -0.160699      0.319402     -0.512501
 -----------------------------------------------------------------------------------
    total drift:                                0.055322     -0.001767      0.142887


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1169.36679201 eV

  energy  without entropy=    -1169.36679201  energy(sigma->0) =    -1169.36679201
 
 d Force = 0.1483496E-01[ 0.161E-03, 0.295E-01]  d Energy = 0.1510125E-01-0.266E-03
 d Force =-0.9553503E+01[-0.978E+01,-0.932E+01]  d Ewald  =-0.9553107E+01-0.396E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7811: real time    2.8094


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0379: real time    0.0581
    FEWALD:  cpu time    0.0029: real time    0.0030

 real space projection operators:
  total allocation   :      26262.30 KBytes
  max/ min on nodes  :       2197.59       2180.34

    ORTHCH:  cpu time    0.3309: real time    0.3511
     LOOP+:  cpu time  861.3716: real time  875.5756


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3238
    SETDIJ:  cpu time    2.4255: real time    2.4466
     EDDAV:  cpu time   58.2491: real time   59.6485
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1247
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1212: real time   62.5460

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.9498234E+01  (-0.5211852E+02)
 number of electron     851.9999996 magnetization      -0.0000001
 augmentation part      164.1381741 magnetization      -0.0079763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25834.94882414
  -exchange      EXHF   =      2653.81222500
  -V(xc)+E(xc)   XCENC  =      3212.90559837
  PAW double counting   =    104338.43675244  -103380.49111228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13492.74530818
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1159.86855086 eV

  energy without entropy =    -1159.86855086  energy(sigma->0) =    -1159.86855086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3237
    SETDIJ:  cpu time    2.4640: real time    2.4783
     EDDAV:  cpu time   58.6329: real time   59.5624
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1256: real time    0.1266
    MIXING:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.5482: real time   62.4938

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1137870E+02  (-0.6270099E+01)
 number of electron     852.0000002 magnetization      -0.0000000
 augmentation part      164.0681590 magnetization      -0.0171941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25815.26325255
  -exchange      EXHF   =      2653.29535489
  -V(xc)+E(xc)   XCENC  =      3211.95297399
  PAW double counting   =    104215.31919738  -103258.89418128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13520.81946284
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.24725247 eV

  energy without entropy =    -1171.24725247  energy(sigma->0) =    -1171.24725247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3229
    SETDIJ:  cpu time    2.4102: real time    2.4368
     EDDAV:  cpu time   59.1014: real time   60.7646
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1243: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9565: real time   63.6510

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.7976684E+00  (-0.6016439E+00)
 number of electron     852.0000007 magnetization      -0.0000000
 augmentation part      164.2037310 magnetization      -0.0219537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25815.75976850
  -exchange      EXHF   =      2656.23630731
  -V(xc)+E(xc)   XCENC  =      3212.18334409
  PAW double counting   =    104024.38474906  -103068.46237833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13523.78929244
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.04492088 eV

  energy without entropy =    -1172.04492088  energy(sigma->0) =    -1172.04492088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3214: real time    0.3221
    SETDIJ:  cpu time    2.4496: real time    2.4568
     EDDAV:  cpu time   59.0962: real time   59.8943
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1220
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.9913: real time   62.7975

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.4034015E-01  (-0.5068017E-01)
 number of electron     852.0000009 magnetization      -0.0000000
 augmentation part      164.1513833 magnetization      -0.0228238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.19276955
  -exchange      EXHF   =      2655.90148543
  -V(xc)+E(xc)   XCENC  =      3212.30263152
  PAW double counting   =    103870.94114801  -102916.21823619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13520.90095787
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.00458073 eV

  energy without entropy =    -1172.00458073  energy(sigma->0) =    -1172.00458073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3199
    SETDIJ:  cpu time    2.4393: real time    2.4398
     EDDAV:  cpu time   59.2434: real time   60.8600
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1246: real time    0.1264
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1292: real time   63.7485

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1375048E-01  (-0.9277348E-02)
 number of electron     852.0000010 magnetization      -0.0000000
 augmentation part      164.1123972 magnetization      -0.0213773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.92994863
  -exchange      EXHF   =      2655.53735375
  -V(xc)+E(xc)   XCENC  =      3212.31709300
  PAW double counting   =    103784.01582364  -102829.46815781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.62511213
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.99083025 eV

  energy without entropy =    -1171.99083025  energy(sigma->0) =    -1171.99083025
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3252
    SETDIJ:  cpu time    2.4242: real time    2.4480
     EDDAV:  cpu time   59.5238: real time   60.2240
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1232
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.3963: real time   63.1232

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1192112E-02  (-0.3203241E-02)
 number of electron     852.0000011 magnetization      -0.0000000
 augmentation part      164.1150827 magnetization      -0.0208405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.73164517
  -exchange      EXHF   =      2655.58255398
  -V(xc)+E(xc)   XCENC  =      3212.31168543
  PAW double counting   =    103742.34462679  -102787.83707954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.82189757
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98963814 eV

  energy without entropy =    -1171.98963814  energy(sigma->0) =    -1171.98963814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3229: real time    0.3237
    SETDIJ:  cpu time    2.4394: real time    2.4653
     EDDAV:  cpu time   59.1584: real time   60.1329
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1232
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0453: real time   63.0475

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8835031E-04  (-0.9997913E-03)
 number of electron     852.0000012 magnetization      -0.0000000
 augmentation part      164.1140050 magnetization      -0.0208859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.63302337
  -exchange      EXHF   =      2655.57211940
  -V(xc)+E(xc)   XCENC  =      3212.30779839
  PAW double counting   =    103715.49650019  -102761.03444092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.86079812
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98972649 eV

  energy without entropy =    -1171.98972649  energy(sigma->0) =    -1171.98972649
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3193
    SETDIJ:  cpu time    2.4514: real time    2.4645
     EDDAV:  cpu time   59.0372: real time   60.5727
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1183: real time    0.1199
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9277: real time   63.4787

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.9245082E-04  (-0.2973308E-03)
 number of electron     852.0000012 magnetization      -0.0000000
 augmentation part      164.1129904 magnetization      -0.0207011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.59415209
  -exchange      EXHF   =      2655.53655335
  -V(xc)+E(xc)   XCENC  =      3212.30175635
  PAW double counting   =    103700.39536798  -102745.93720025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.85426221
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98981894 eV

  energy without entropy =    -1171.98981894  energy(sigma->0) =    -1171.98981894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3139: real time    0.3198
    SETDIJ:  cpu time    2.4693: real time    2.5103
     EDDAV:  cpu time   59.6606: real time   61.2052
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1232
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   62.5701: real time   64.1615

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5095046E-04  (-0.1022751E-03)
 number of electron     852.0000012 magnetization      -0.0000000
 augmentation part      164.1130947 magnetization      -0.0206361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.57411109
  -exchange      EXHF   =      2655.52545492
  -V(xc)+E(xc)   XCENC  =      3212.29756962
  PAW double counting   =    103691.88572717  -102737.42059929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.86602916
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98986989 eV

  energy without entropy =    -1171.98986989  energy(sigma->0) =    -1171.98986989
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3192
    SETDIJ:  cpu time    2.4413: real time    2.4435
     EDDAV:  cpu time   58.3218: real time   59.9308
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1227
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2052: real time   62.8186

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.5518174E-05  (-0.4312383E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1135527 magnetization      -0.0205672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.55756929
  -exchange      EXHF   =      2655.52406703
  -V(xc)+E(xc)   XCENC  =      3212.29539884
  PAW double counting   =    103686.86894595  -102732.40506489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.87777099
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98987541 eV

  energy without entropy =    -1171.98987541  energy(sigma->0) =    -1171.98987541
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3150: real time    0.3198
    SETDIJ:  cpu time    2.4287: real time    2.4476
     EDDAV:  cpu time   58.5830: real time   60.2472
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1250: real time    0.1263
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4541: real time   63.1433

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1287619E-04  (-0.2492613E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1136723 magnetization      -0.0205670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.54905470
  -exchange      EXHF   =      2655.52099587
  -V(xc)+E(xc)   XCENC  =      3212.29408231
  PAW double counting   =    103683.77368132  -102729.31316541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.87854561
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98988829 eV

  energy without entropy =    -1171.98988829  energy(sigma->0) =    -1171.98988829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3264: real time    0.3314
    SETDIJ:  cpu time    2.4299: real time    2.4408
     EDDAV:  cpu time   58.5143: real time   59.2157
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1183: real time    0.1184
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.3913: real time   62.1087

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1856286E-04  (-0.1664847E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1137872 magnetization      -0.0205701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.54439851
  -exchange      EXHF   =      2655.51976550
  -V(xc)+E(xc)   XCENC  =      3212.29336638
  PAW double counting   =    103681.95888068  -102727.50108458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.87855426
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98990685 eV

  energy without entropy =    -1171.98990685  energy(sigma->0) =    -1171.98990685
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3193
    SETDIJ:  cpu time    2.4414: real time    2.4429
     EDDAV:  cpu time   56.4277: real time   57.2288
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1174: real time    0.1190
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.3072: real time   60.1122

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1858923E-04  (-0.1200555E-04)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1138718 magnetization      -0.0205751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.54133290
  -exchange      EXHF   =      2655.51994979
  -V(xc)+E(xc)   XCENC  =      3212.29308485
  PAW double counting   =    103680.86174461  -102726.40632832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.87916140
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98992544 eV

  energy without entropy =    -1171.98992544  energy(sigma->0) =    -1171.98992544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3131: real time    0.3198
    SETDIJ:  cpu time    2.4153: real time    2.4387
     EDDAV:  cpu time   57.4202: real time   59.0591
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.2706: real time   61.9395

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1453793E-04  (-0.8762082E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1139463 magnetization      -0.0205732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.53761843
  -exchange      EXHF   =      2655.52020888
  -V(xc)+E(xc)   XCENC  =      3212.29294989
  PAW double counting   =    103680.20129211  -102725.74802368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.88086667
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98993998 eV

  energy without entropy =    -1171.98993998  energy(sigma->0) =    -1171.98993998
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    0.3177
    SETDIJ:  cpu time    2.4308: real time    2.4314
     EDDAV:  cpu time   56.4019: real time   57.1251
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1218
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.2739: real time   59.9982

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1014772E-04  (-0.6289399E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1139828 magnetization      -0.0205696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.53374688
  -exchange      EXHF   =      2655.52019977
  -V(xc)+E(xc)   XCENC  =      3212.29283822
  PAW double counting   =    103679.79639383  -102725.34490821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.88284478
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98995013 eV

  energy without entropy =    -1171.98995013  energy(sigma->0) =    -1171.98995013
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3189
    SETDIJ:  cpu time    2.4524: real time    2.4773
     EDDAV:  cpu time   57.2758: real time   58.0016
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.0477: real time   60.7986

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.6808652E-05  (-0.4490888E-05)
 number of electron     852.0000013 magnetization      -0.0000000
 augmentation part      164.1139828 magnetization      -0.0205696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58187.65500495
  -Hartree energ DENC   =    -25817.53033756
  -exchange      EXHF   =      2655.51999102
  -V(xc)+E(xc)   XCENC  =      3212.29271146
  PAW double counting   =    103679.55244104  -102725.10224073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13519.88464010
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.98995693 eV

  energy without entropy =    -1171.98995693  energy(sigma->0) =    -1171.98995693
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.6179       2 -72.4569       3 -72.2344       4 -72.5502       5 -72.5647
       6 -71.8519       7 -72.2579       8 -72.4213       9 -72.1642      10 -72.1705
      11 -72.7698      12 -72.4344      13 -72.6166      14 -72.4865      15 -72.5584
      16 -72.3595      17 -72.3932      18 -72.6451      19 -72.5815      20 -72.6051
      21 -72.4399      22 -72.4286      23 -72.5642      24 -72.4232      25 -72.2454
      26 -72.3969      27 -72.2838      28 -72.4258      29 -72.3381      30 -72.4371
      31 -72.5534      32 -72.4763      33 -71.9836      34 -72.3745      35 -72.3182
      36 -63.9355      37 -64.3531      38 -64.2248      39 -64.2862      40 -64.1619
      41 -64.0986      42 -64.1029      43 -63.9907      44 -64.2867      45 -66.4617
      46 -64.6160      47 -64.8787      48 -64.2298      49 -64.0605      50 -64.1031
      51 -64.1425      52 -63.9495      53 -64.0579      54 -63.9104      55 -64.1202
      56 -64.1325      57 -64.3370      58 -64.1630      59 -64.0305      60 -63.8407
      61 -63.9808      62 -64.2310      63 -66.6656      64 -64.1614      65 -64.1039
      66 -64.7325      67 -64.1411      68 -64.2826      69 -63.5590      70 -64.0650
      71 -64.1541      72 -63.9933      73 -64.0920      74 -64.2726      75 -63.9703
      76 -64.1046      77 -64.3361      78 -64.0880      79 -64.0626      80 -64.2143
      81 -64.6932      82 -64.1397      83 -64.2657      84 -64.3576      85 -64.2362
      86 -64.1954      87 -63.9430      88 -63.9449      89 -63.9296      90 -64.3032
      91 -64.2962      92 -64.2080      93 -64.2428      94 -64.0044      95 -64.1310
      96 -64.2437      97 -64.1431      98 -64.1260      99 -64.6630     100 -63.9056
     101 -64.1331     102 -64.2150     103 -64.2117     104 -64.4262     105 -64.0993
     106 -64.0376     107 -64.4846
 
 
 
 E-fermi :   2.8918     XC(G=0):  -8.7532     alpha+bet :-12.3988

 Fermi energy:         2.8918079963

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7111      1.00000
      2     -58.6167      1.00000
      3     -58.5786      1.00000
      4     -58.5700      1.00000
      5     -58.5626      1.00000
      6     -58.5402      1.00000
      7     -58.5343      1.00000
      8     -58.5171      1.00000
      9     -58.5166      1.00000
     10     -58.5062      1.00000
     11     -58.4948      1.00000
     12     -58.4706      1.00000
     13     -58.4485      1.00000
     14     -58.4420      1.00000
     15     -58.4201      1.00000
     16     -58.4118      1.00000
     17     -58.4006      1.00000
     18     -58.3943      1.00000
     19     -58.3911      1.00000
     20     -58.3901      1.00000
     21     -58.3901      1.00000
     22     -58.3765      1.00000
     23     -58.3613      1.00000
     24     -58.3373      1.00000
     25     -58.3234      1.00000
     26     -58.3106      1.00000
     27     -58.2949      1.00000
     28     -58.2909      1.00000
     29     -58.2718      1.00000
     30     -58.2286      1.00000
     31     -58.2139      1.00000
     32     -58.1927      1.00000
     33     -58.1281      1.00000
     34     -57.9673      1.00000
     35     -57.8591      1.00000
     36     -33.4602      1.00000
     37     -33.3653      1.00000
     38     -33.3603      1.00000
     39     -33.3436      1.00000
     40     -33.3394      1.00000
     41     -33.3253      1.00000
     42     -33.3123      1.00000
     43     -33.3076      1.00000
     44     -33.2965      1.00000
     45     -33.2923      1.00000
     46     -33.2845      1.00000
     47     -33.2631      1.00000
     48     -33.2549      1.00000
     49     -33.2477      1.00000
     50     -33.2425      1.00000
     51     -33.2314      1.00000
     52     -33.2245      1.00000
     53     -33.2194      1.00000
     54     -33.2031      1.00000
     55     -33.2003      1.00000
     56     -33.1937      1.00000
     57     -33.1885      1.00000
     58     -33.1846      1.00000
     59     -33.1779      1.00000
     60     -33.1746      1.00000
     61     -33.1666      1.00000
     62     -33.1591      1.00000
     63     -33.1582      1.00000
     64     -33.1479      1.00000
     65     -33.1439      1.00000
     66     -33.1379      1.00000
     67     -33.1338      1.00000
     68     -33.1274      1.00000
     69     -33.1257      1.00000
     70     -33.1186      1.00000
     71     -33.1145      1.00000
     72     -33.1081      1.00000
     73     -33.1067      1.00000
     74     -33.0963      1.00000
     75     -33.0860      1.00000
     76     -33.0829      1.00000
     77     -33.0799      1.00000
     78     -33.0753      1.00000
     79     -33.0657      1.00000
     80     -33.0589      1.00000
     81     -33.0524      1.00000
     82     -33.0486      1.00000
     83     -33.0424      1.00000
     84     -33.0341      1.00000
     85     -33.0317      1.00000
     86     -33.0276      1.00000
     87     -33.0248      1.00000
     88     -33.0217      1.00000
     89     -33.0184      1.00000
     90     -33.0033      1.00000
     91     -33.0027      1.00000
     92     -32.9884      1.00000
     93     -32.9874      1.00000
     94     -32.9820      1.00000
     95     -32.9797      1.00000
     96     -32.9759      1.00000
     97     -32.9648      1.00000
     98     -32.9627      1.00000
     99     -32.9578      1.00000
    100     -32.9490      1.00000
    101     -32.9459      1.00000
    102     -32.9452      1.00000
    103     -32.9391      1.00000
    104     -32.9379      1.00000
    105     -32.9320      1.00000
    106     -32.9302      1.00000
    107     -32.9274      1.00000
    108     -32.9166      1.00000
    109     -32.9149      1.00000
    110     -32.9065      1.00000
    111     -32.9000      1.00000
    112     -32.8926      1.00000
    113     -32.8874      1.00000
    114     -32.8832      1.00000
    115     -32.8775      1.00000
    116     -32.8756      1.00000
    117     -32.8733      1.00000
    118     -32.8697      1.00000
    119     -32.8616      1.00000
    120     -32.8597      1.00000
    121     -32.8506      1.00000
    122     -32.8335      1.00000
    123     -32.8304      1.00000
    124     -32.8234      1.00000
    125     -32.8166      1.00000
    126     -32.8032      1.00000
    127     -32.7913      1.00000
    128     -32.7838      1.00000
    129     -32.7825      1.00000
    130     -32.7779      1.00000
    131     -32.7654      1.00000
    132     -32.7384      1.00000
    133     -32.7282      1.00000
    134     -32.7270      1.00000
    135     -32.6764      1.00000
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    562      10.0251      0.00000
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    565      10.0771      0.00000
    566      10.1307      0.00000
    567      10.1615      0.00000
    568      10.2018      0.00000
 Fermi energy:         2.8918079963

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7118      1.00000
      2     -58.6165      1.00000
      3     -58.5875      1.00000
      4     -58.5704      1.00000
      5     -58.5626      1.00000
      6     -58.5402      1.00000
      7     -58.5352      1.00000
      8     -58.5169      1.00000
      9     -58.5163      1.00000
     10     -58.5063      1.00000
     11     -58.4950      1.00000
     12     -58.4692      1.00000
     13     -58.4485      1.00000
     14     -58.4420      1.00000
     15     -58.4200      1.00000
     16     -58.4117      1.00000
     17     -58.4006      1.00000
     18     -58.3944      1.00000
     19     -58.3911      1.00000
     20     -58.3904      1.00000
     21     -58.3901      1.00000
     22     -58.3766      1.00000
     23     -58.3614      1.00000
     24     -58.3380      1.00000
     25     -58.3236      1.00000
     26     -58.3106      1.00000
     27     -58.2949      1.00000
     28     -58.2869      1.00000
     29     -58.2723      1.00000
     30     -58.2292      1.00000
     31     -58.2150      1.00000
     32     -58.1994      1.00000
     33     -58.1741      1.00000
     34     -57.9648      1.00000
     35     -57.8622      1.00000
     36     -33.4616      1.00000
     37     -33.3661      1.00000
     38     -33.3624      1.00000
     39     -33.3437      1.00000
     40     -33.3395      1.00000
     41     -33.3260      1.00000
     42     -33.3122      1.00000
     43     -33.3077      1.00000
     44     -33.2963      1.00000
     45     -33.2924      1.00000
     46     -33.2849      1.00000
     47     -33.2636      1.00000
     48     -33.2554      1.00000
     49     -33.2488      1.00000
     50     -33.2441      1.00000
     51     -33.2334      1.00000
     52     -33.2251      1.00000
     53     -33.2198      1.00000
     54     -33.2073      1.00000
     55     -33.2011      1.00000
     56     -33.1941      1.00000
     57     -33.1891      1.00000
     58     -33.1858      1.00000
     59     -33.1790      1.00000
     60     -33.1752      1.00000
     61     -33.1678      1.00000
     62     -33.1601      1.00000
     63     -33.1585      1.00000
     64     -33.1481      1.00000
     65     -33.1442      1.00000
     66     -33.1385      1.00000
     67     -33.1342      1.00000
     68     -33.1277      1.00000
     69     -33.1261      1.00000
     70     -33.1189      1.00000
     71     -33.1148      1.00000
     72     -33.1082      1.00000
     73     -33.1068      1.00000
     74     -33.0966      1.00000
     75     -33.0861      1.00000
     76     -33.0838      1.00000
     77     -33.0801      1.00000
     78     -33.0765      1.00000
     79     -33.0664      1.00000
     80     -33.0593      1.00000
     81     -33.0527      1.00000
     82     -33.0488      1.00000
     83     -33.0423      1.00000
     84     -33.0342      1.00000
     85     -33.0318      1.00000
     86     -33.0277      1.00000
     87     -33.0252      1.00000
     88     -33.0216      1.00000
     89     -33.0185      1.00000
     90     -33.0035      1.00000
     91     -33.0026      1.00000
     92     -32.9889      1.00000
     93     -32.9871      1.00000
     94     -32.9822      1.00000
     95     -32.9800      1.00000
     96     -32.9756      1.00000
     97     -32.9653      1.00000
     98     -32.9628      1.00000
     99     -32.9578      1.00000
    100     -32.9488      1.00000
    101     -32.9463      1.00000
    102     -32.9451      1.00000
    103     -32.9390      1.00000
    104     -32.9367      1.00000
    105     -32.9321      1.00000
    106     -32.9300      1.00000
    107     -32.9274      1.00000
    108     -32.9165      1.00000
    109     -32.9150      1.00000
    110     -32.9115      1.00000
    111     -32.9025      1.00000
    112     -32.8988      1.00000
    113     -32.8900      1.00000
    114     -32.8868      1.00000
    115     -32.8792      1.00000
    116     -32.8781      1.00000
    117     -32.8735      1.00000
    118     -32.8711      1.00000
    119     -32.8630      1.00000
    120     -32.8603      1.00000
    121     -32.8587      1.00000
    122     -32.8384      1.00000
    123     -32.8314      1.00000
    124     -32.8235      1.00000
    125     -32.8183      1.00000
    126     -32.8095      1.00000
    127     -32.7966      1.00000
    128     -32.7912      1.00000
    129     -32.7842      1.00000
    130     -32.7833      1.00000
    131     -32.7796      1.00000
    132     -32.7636      1.00000
    133     -32.7380      1.00000
    134     -32.7264      1.00000
    135     -32.7104      1.00000
    136     -32.6299      1.00000
    137     -32.5315      1.00000
    138     -32.4995      1.00000
    139     -32.4760      1.00000
    140     -32.4129      1.00000
    141     -22.4707      1.00000
    142     -17.1697      1.00000
    143     -16.8501      1.00000
    144     -16.8202      1.00000
    145     -16.7793      1.00000
    146     -16.6935      1.00000
    147     -16.6401      1.00000
    148     -16.5976      1.00000
    149     -16.5444      1.00000
    150     -16.5260      1.00000
    151     -16.4832      1.00000
    152     -16.4551      1.00000
    153     -16.3335      1.00000
    154     -16.2799      1.00000
    155     -16.2213      1.00000
    156     -16.1816      1.00000
    157     -16.1710      1.00000
    158     -16.1549      1.00000
    159     -16.1010      1.00000
    160     -16.0776      1.00000
    161     -16.0154      1.00000
    162     -15.9987      1.00000
    163     -15.9643      1.00000
    164     -15.9426      1.00000
    165     -15.9372      1.00000
    166     -15.9151      1.00000
    167     -15.9042      1.00000
    168     -15.8845      1.00000
    169     -15.8801      1.00000
    170     -15.8655      1.00000
    171     -15.8495      1.00000
    172     -15.8327      1.00000
    173     -15.8243      1.00000
    174     -15.8131      1.00000
    175     -15.7988      1.00000
    176     -15.7783      1.00000
    177     -15.7668      1.00000
    178     -15.7311      1.00000
    179     -15.7204      1.00000
    180     -15.7042      1.00000
    181     -15.6775      1.00000
    182     -15.6604      1.00000
    183     -15.6455      1.00000
    184     -15.6420      1.00000
    185     -15.6183      1.00000
    186     -15.5826      1.00000
    187     -15.5662      1.00000
    188     -15.5487      1.00000
    189     -15.5380      1.00000
    190     -15.5234      1.00000
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    192     -15.5013      1.00000
    193     -15.4848      1.00000
    194     -15.4718      1.00000
    195     -15.4477      1.00000
    196     -15.4370      1.00000
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    198     -15.4139      1.00000
    199     -15.3970      1.00000
    200     -15.3781      1.00000
    201     -15.3521      1.00000
    202     -15.3463      1.00000
    203     -15.3377      1.00000
    204     -15.3243      1.00000
    205     -15.3151      1.00000
    206     -15.2645      1.00000
    207     -15.2218      1.00000
    208     -15.0743      1.00000
    209     -15.0706      1.00000
    210     -14.8075      1.00000
    211     -14.5217      1.00000
    212     -13.1158      1.00000
    213      -4.3645      1.00000
    214      -3.8638      1.00000
    215      -3.1932      1.00000
    216      -3.0840      1.00000
    217      -3.0396      1.00000
    218      -3.0216      1.00000
    219      -3.0059      1.00000
    220      -2.9855      1.00000
    221      -2.9596      1.00000
    222      -2.9470      1.00000
    223      -2.9194      1.00000
    224      -2.8911      1.00000
    225      -2.8580      1.00000
    226      -2.8477      1.00000
    227      -2.8428      1.00000
    228      -2.8321      1.00000
    229      -2.8092      1.00000
    230      -2.7730      1.00000
    231      -2.7611      1.00000
    232      -2.7302      1.00000
    233      -2.7237      1.00000
    234      -2.6991      1.00000
    235      -2.6616      1.00000
    236      -2.5975      1.00000
    237      -2.5766      1.00000
    238      -2.5346      1.00000
    239      -2.4177      1.00000
    240      -2.3804      1.00000
    241      -2.3273      1.00000
    242      -2.2902      1.00000
    243      -2.2353      1.00000
    244      -2.1578      1.00000
    245      -2.1423      1.00000
    246      -2.1036      1.00000
    247      -2.0801      1.00000
    248      -2.0471      1.00000
    249      -2.0321      1.00000
    250      -2.0065      1.00000
    251      -1.9559      1.00000
    252      -1.9466      1.00000
    253      -1.9242      1.00000
    254      -1.9094      1.00000
    255      -1.8919      1.00000
    256      -1.8790      1.00000
    257      -1.8723      1.00000
    258      -1.8483      1.00000
    259      -1.8469      1.00000
    260      -1.8248      1.00000
    261      -1.8174      1.00000
    262      -1.7897      1.00000
    263      -1.7796      1.00000
    264      -1.7589      1.00000
    265      -1.7520      1.00000
    266      -1.7444      1.00000
    267      -1.7258      1.00000
    268      -1.7218      1.00000
    269      -1.7067      1.00000
    270      -1.6793      1.00000
    271      -1.6640      1.00000
    272      -1.6461      1.00000
    273      -1.6349      1.00000
    274      -1.6040      1.00000
    275      -1.5855      1.00000
    276      -1.5632      1.00000
    277      -1.5551      1.00000
    278      -1.5004      1.00000
    279      -1.4694      1.00000
    280      -1.4540      1.00000
    281      -1.4394      1.00000
    282      -1.4210      1.00000
    283      -1.3698      1.00000
    284      -1.3617      1.00000
    285      -1.3482      1.00000
    286      -1.3296      1.00000
    287      -1.3200      1.00000
    288      -1.2992      1.00000
    289      -1.2852      1.00000
    290      -1.2660      1.00000
    291      -1.2438      1.00000
    292      -1.2316      1.00000
    293      -1.2013      1.00000
    294      -1.1858      1.00000
    295      -1.1748      1.00000
    296      -1.1571      1.00000
    297      -1.1481      1.00000
    298      -1.1253      1.00000
    299      -1.1171      1.00000
    300      -1.1071      1.00000
    301      -1.0939      1.00000
    302      -1.0924      1.00000
    303      -1.0591      1.00000
    304      -1.0407      1.00000
    305      -1.0215      1.00000
    306      -1.0152      1.00000
    307      -1.0039      1.00000
    308      -0.9735      1.00000
    309      -0.9671      1.00000
    310      -0.9551      1.00000
    311      -0.9217      1.00000
    312      -0.8889      1.00000
    313      -0.8682      1.00000
    314      -0.8610      1.00000
    315      -0.8463      1.00000
    316      -0.8157      1.00000
    317      -0.7950      1.00000
    318      -0.7594      1.00000
    319      -0.7480      1.00000
    320      -0.7352      1.00000
    321      -0.6867      1.00000
    322      -0.6346      1.00000
    323      -0.5888      1.00000
    324      -0.5485      1.00000
    325      -0.4981      1.00000
    326      -0.4738      1.00000
    327      -0.3518      1.00000
    328      -0.2935      1.00000
    329      -0.2792      1.00000
    330      -0.2424      1.00000
    331      -0.2271      1.00000
    332      -0.2220      1.00000
    333      -0.1550      1.00000
    334      -0.1492      1.00000
    335      -0.1269      1.00000
    336      -0.1100      1.00000
    337      -0.0952      1.00000
    338      -0.0723      1.00000
    339      -0.0547      1.00000
    340      -0.0222      1.00000
    341       0.0050      1.00000
    342       0.0096      1.00000
    343       0.0338      1.00000
    344       0.0530      1.00000
    345       0.0690      1.00000
    346       0.0968      1.00000
    347       0.1749      1.00000
    348       0.2037      1.00000
    349       0.2477      1.00000
    350       0.2795      1.00000
    351       0.3498      1.00000
    352       0.3663      1.00000
    353       0.3713      1.00000
    354       0.4007      1.00000
    355       0.4221      1.00000
    356       0.4396      1.00000
    357       0.4521      1.00000
    358       0.5043      1.00000
    359       0.5277      1.00000
    360       0.5465      1.00000
    361       0.5636      1.00000
    362       0.6135      1.00000
    363       0.6353      1.00000
    364       0.6450      1.00000
    365       0.6765      1.00000
    366       0.6927      1.00000
    367       0.7358      1.00000
    368       0.7664      1.00000
    369       0.8004      1.00000
    370       0.8150      1.00000
    371       0.8256      1.00000
    372       0.8644      1.00000
    373       0.8751      1.00000
    374       0.8843      1.00000
    375       0.9422      1.00000
    376       0.9533      1.00000
    377       1.0450      1.00000
    378       1.0652      1.00000
    379       1.1003      1.00000
    380       1.1101      1.00000
    381       1.1792      1.00000
    382       1.1866      1.00000
    383       1.2052      1.00000
    384       1.2175      1.00000
    385       1.2204      1.00000
    386       1.2358      1.00000
    387       1.2534      1.00000
    388       1.2718      1.00000
    389       1.2841      1.00000
    390       1.3285      1.00000
    391       1.3315      1.00000
    392       1.3444      1.00000
    393       1.3502      1.00000
    394       1.3815      1.00000
    395       1.3902      1.00000
    396       1.4077      1.00000
    397       1.4310      1.00000
    398       1.4360      1.00000
    399       1.4677      1.00000
    400       1.4806      1.00000
    401       1.4938      1.00000
    402       1.5104      1.00000
    403       1.5361      1.00000
    404       1.5680      1.00000
    405       1.5866      1.00000
    406       1.6492      1.00000
    407       1.6717      1.00000
    408       1.7176      1.00000
    409       1.7273      1.00000
    410       1.7471      1.00000
    411       1.7999      1.00000
    412       1.8570      1.00000
    413       1.8868      1.00000
    414       1.9201      1.00000
    415       1.9551      1.00000
    416       2.0006      1.00000
    417       2.0074      1.00000
    418       2.0127      1.00000
    419       2.0569      1.00000
    420       2.0716      1.00000
    421       2.0934      1.00000
    422       2.1424      1.00000
    423       2.1967      1.00000
    424       2.2255      1.00000
    425       2.2625      1.00000
    426       2.6411      1.00000
    427       4.2765      0.00000
    428       6.0059      0.00000
    429       6.3481      0.00000
    430       6.3754      0.00000
    431       6.7185      0.00000
    432       6.7722      0.00000
    433       6.7983      0.00000
    434       6.8164      0.00000
    435       6.8629      0.00000
    436       6.8697      0.00000
    437       6.8826      0.00000
    438       6.8855      0.00000
    439       6.9249      0.00000
    440       6.9365      0.00000
    441       6.9576      0.00000
    442       6.9714      0.00000
    443       7.0012      0.00000
    444       7.0241      0.00000
    445       7.0646      0.00000
    446       7.0664      0.00000
    447       7.0744      0.00000
    448       7.0889      0.00000
    449       7.0987      0.00000
    450       7.1206      0.00000
    451       7.1298      0.00000
    452       7.1527      0.00000
    453       7.1728      0.00000
    454       7.1999      0.00000
    455       7.2131      0.00000
    456       7.2213      0.00000
    457       7.2350      0.00000
    458       7.2451      0.00000
    459       7.2477      0.00000
    460       7.2710      0.00000
    461       7.2907      0.00000
    462       7.3039      0.00000
    463       7.3206      0.00000
    464       7.3475      0.00000
    465       7.3542      0.00000
    466       7.3793      0.00000
    467       7.3972      0.00000
    468       7.4125      0.00000
    469       7.4334      0.00000
    470       7.4476      0.00000
    471       7.4502      0.00000
    472       7.4769      0.00000
    473       7.4895      0.00000
    474       7.4993      0.00000
    475       7.5072      0.00000
    476       7.5213      0.00000
    477       7.5350      0.00000
    478       7.5624      0.00000
    479       7.5796      0.00000
    480       7.5944      0.00000
    481       7.6005      0.00000
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    484       7.6584      0.00000
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    488       7.7120      0.00000
    489       7.7198      0.00000
    490       7.7472      0.00000
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    493       7.8062      0.00000
    494       7.8241      0.00000
    495       7.8454      0.00000
    496       7.8820      0.00000
    497       7.8855      0.00000
    498       7.9079      0.00000
    499       7.9577      0.00000
    500       7.9723      0.00000
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    511       8.2866      0.00000
    512       8.2955      0.00000
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    520       8.4597      0.00000
    521       8.4890      0.00000
    522       8.5169      0.00000
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    525       8.5737      0.00000
    526       8.5892      0.00000
    527       8.6481      0.00000
    528       8.6737      0.00000
    529       8.7126      0.00000
    530       8.7710      0.00000
    531       8.8321      0.00000
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    534       8.9565      0.00000
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    536       9.0036      0.00000
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    538       9.0648      0.00000
    539       9.0966      0.00000
    540       9.1694      0.00000
    541       9.1798      0.00000
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    547       9.4708      0.00000
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    555       9.7984      0.00000
    556       9.8277      0.00000
    557       9.8599      0.00000
    558       9.8711      0.00000
    559       9.9322      0.00000
    560       9.9453      0.00000
    561       9.9610      0.00000
    562      10.0245      0.00000
    563      10.0460      0.00000
    564      10.0651      0.00000
    565      10.0795      0.00000
    566      10.1318      0.00000
    567      10.1668      0.00000
    568      10.2168      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.711 -19.476   0.007   0.002   0.000  -0.001  -0.006  -0.000
-19.476   7.397  -0.005   0.005   0.000   0.001  -0.000   0.000
  0.007  -0.005 -23.512   0.006  -0.008   7.799  -0.004   0.006
  0.002   0.005   0.006 -23.417  -0.006  -0.004   7.733   0.004
  0.000   0.000  -0.008  -0.006 -23.415   0.006   0.004   7.733
 -0.001   0.001   7.799  -0.004   0.006   6.275   0.001  -0.001
 -0.006  -0.000  -0.004   7.733   0.004   0.001   6.296  -0.001
 -0.000   0.000   0.006   0.004   7.733  -0.001  -0.001   6.295
 -0.005  -0.003   0.002   0.001   0.004  -0.001  -0.001  -0.001
  0.004   0.001   0.008   0.004   0.001  -0.004  -0.001  -0.001
  0.012   0.012   0.004   0.014  -0.000  -0.001  -0.008  -0.000
 -0.004  -0.002   0.001  -0.000  -0.006  -0.001  -0.000  -0.000
  0.026   0.018   0.007  -0.007  -0.002  -0.003   0.002   0.001
 -0.006  -0.004   0.002   0.001   0.004  -0.001  -0.001  -0.001
  0.005   0.002   0.010   0.005   0.001  -0.005  -0.001  -0.001
  0.015   0.014   0.005   0.017  -0.000  -0.002  -0.009  -0.000
 -0.005  -0.003   0.001  -0.000  -0.008  -0.001  -0.000   0.000
  0.033   0.021   0.008  -0.009  -0.002  -0.004   0.002   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.710 -19.480   0.007   0.003   0.001  -0.001  -0.006  -0.001
-19.480   7.401  -0.005   0.006   0.000   0.002  -0.000   0.000
  0.007  -0.005 -23.516   0.005  -0.008   7.801  -0.003   0.006
  0.003   0.006   0.005 -23.420  -0.007  -0.003   7.736   0.004
  0.001   0.000  -0.008  -0.007 -23.422   0.006   0.004   7.737
 -0.001   0.002   7.801  -0.003   0.006   6.274   0.001  -0.001
 -0.006  -0.000  -0.003   7.736   0.004   0.001   6.295  -0.001
 -0.001   0.000   0.006   0.004   7.737  -0.001  -0.001   6.293
 -0.005  -0.003   0.003   0.001   0.003  -0.001  -0.000  -0.001
  0.003   0.002   0.008   0.002   0.001  -0.004   0.000  -0.000
  0.013   0.012   0.002   0.015  -0.001  -0.000  -0.008   0.000
 -0.004  -0.002   0.001  -0.000  -0.006  -0.000  -0.000  -0.000
  0.026   0.018   0.005  -0.007  -0.002  -0.001   0.002   0.001
 -0.006  -0.004   0.003   0.001   0.003  -0.002  -0.000  -0.000
  0.004   0.002   0.010   0.002   0.001  -0.005   0.001  -0.000
  0.016   0.015   0.003   0.018  -0.001  -0.000  -0.010   0.000
 -0.005  -0.003   0.001  -0.000  -0.007  -0.000  -0.000  -0.000
  0.032   0.021   0.006  -0.009  -0.002  -0.002   0.002   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.140  -0.001   0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.002   0.030  -0.002   0.026   0.002   0.002  -0.027
 -0.140   1.534  -0.002  -0.003  -0.001   0.070  -0.041   0.004  -0.057  -0.060   0.447  -0.035   0.406   0.040   0.052  -0.293
 -0.001  -0.002   1.961  -0.000   0.000  -0.086  -0.000   0.000  -0.007  -0.033  -0.025  -0.001  -0.040   0.005   0.029   0.023
  0.000  -0.003  -0.000   1.962   0.000  -0.000  -0.080   0.000  -0.001  -0.003  -0.047   0.002   0.039   0.000   0.002   0.040
 -0.000  -0.001   0.000   0.000   1.961   0.000   0.000  -0.084   0.001  -0.001   0.002   0.047   0.005  -0.001   0.000  -0.002
 -0.000   0.070  -0.086  -0.000   0.000   0.162  -0.001  -0.003  -0.025  -0.211  -0.157   0.004  -0.253   0.019   0.146   0.107
 -0.001  -0.041  -0.000  -0.080   0.000  -0.001   0.247  -0.002   0.002  -0.001  -0.212   0.024   0.198  -0.002  -0.005   0.138
 -0.000   0.004   0.000   0.000  -0.084  -0.003  -0.002   0.223   0.028   0.003   0.006   0.294   0.035  -0.020  -0.002  -0.003
 -0.001  -0.057  -0.007  -0.001   0.001  -0.025   0.002   0.028   2.357   0.036   0.126  -0.039   0.135  -1.369  -0.027  -0.085
 -0.002  -0.060  -0.033  -0.003  -0.001  -0.211  -0.001   0.003   0.036   3.044   0.502  -0.034   0.472  -0.027  -1.899  -0.344
  0.030   0.447  -0.025  -0.047   0.002  -0.157  -0.212   0.006   0.126   0.502  10.043  -0.070  -0.765  -0.087  -0.344  -6.571
 -0.002  -0.035  -0.001   0.002   0.047   0.004   0.024   0.294  -0.039  -0.034  -0.070   3.735  -0.114   0.028   0.024   0.051
  0.026   0.406  -0.040   0.039   0.005  -0.253   0.198   0.035   0.135   0.472  -0.765  -0.114   8.474  -0.091  -0.337   0.516
  0.002   0.040   0.005   0.000  -0.001   0.019  -0.002  -0.020  -1.369  -0.027  -0.087   0.028  -0.091   0.799   0.021   0.059
  0.002   0.052   0.029   0.002   0.000   0.146  -0.005  -0.002  -0.027  -1.899  -0.344   0.024  -0.337   0.021   1.195   0.237
 -0.027  -0.293   0.023   0.040  -0.002   0.107   0.138  -0.003  -0.085  -0.344  -6.571   0.051   0.516   0.059   0.237   4.357
  0.002   0.023   0.000  -0.002  -0.043  -0.003  -0.014  -0.196   0.028   0.024   0.052  -2.325   0.076  -0.020  -0.017  -0.037
 -0.025  -0.260   0.036  -0.034  -0.005   0.174  -0.142  -0.025  -0.091  -0.337   0.517   0.075  -5.530   0.061   0.240  -0.351
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000  -0.003   0.000   0.000   0.000  -0.002   0.001   0.000   0.007   0.006  -0.012  -0.000  -0.013  -0.006  -0.007   0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.001   0.001   0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.002  -0.000   0.000  -0.000  -0.000  -0.002   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.002  -0.000  -0.000  -0.000   0.003  -0.000   0.000  -0.009  -0.009   0.011  -0.001   0.015   0.006   0.007  -0.007
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002   0.000   0.001   0.000   0.000  -0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001   0.002  -0.000   0.000  -0.001
 -0.000   0.007  -0.001   0.000   0.001  -0.009   0.001   0.001   0.003   0.018  -0.027  -0.001  -0.039  -0.010  -0.015   0.018
 -0.000   0.006   0.000   0.002   0.000  -0.009   0.002   0.000   0.018   0.012  -0.033  -0.000  -0.045  -0.015  -0.016   0.023
 -0.000  -0.012   0.001  -0.000   0.000   0.011   0.000   0.001  -0.027  -0.033   0.034  -0.005   0.043   0.018   0.023  -0.023
 -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.001  -0.001  -0.000  -0.005  -0.003  -0.007  -0.001  -0.002   0.003
  0.001  -0.013   0.001  -0.000   0.000   0.015   0.000   0.002  -0.039  -0.045   0.043  -0.007   0.065   0.027   0.034  -0.028
  0.000  -0.006   0.001  -0.000  -0.001   0.006   0.000  -0.000  -0.010  -0.015   0.018  -0.001   0.027   0.010   0.012  -0.012
  0.000  -0.007   0.000  -0.002  -0.000   0.007  -0.000   0.000  -0.015  -0.016   0.023  -0.002   0.034   0.012   0.015  -0.015
  0.000   0.009  -0.001   0.000  -0.000  -0.007  -0.001  -0.001   0.018   0.023  -0.023   0.003  -0.028  -0.012  -0.015   0.015
  0.000  -0.001  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.002   0.003  -0.000   0.006   0.002   0.003  -0.002
 -0.000   0.012  -0.002   0.000  -0.000  -0.010  -0.001  -0.002   0.027   0.034  -0.028   0.006  -0.047  -0.019  -0.024   0.018


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.626  10.168
    2        2.242   6.320   1.717  10.279
    3        2.251   6.314   1.777  10.343
    4        2.227   6.313   1.596  10.135
    5        2.224   6.302   1.609  10.135
    6        2.232   6.318   1.717  10.268
    7        2.234   6.326   1.638  10.199
    8        2.232   6.322   1.642  10.196
    9        2.249   6.337   1.752  10.338
   10        2.234   6.309   1.665  10.208
   11        2.217   6.291   1.596  10.104
   12        2.234   6.324   1.649  10.207
   13        2.224   6.298   1.609  10.131
   14        2.228   6.312   1.632  10.173
   15        2.226   6.314   1.613  10.153
   16        2.229   6.313   1.629  10.171
   17        2.233   6.322   1.650  10.204
   18        2.228   6.311   1.647  10.185
   19        2.225   6.308   1.614  10.147
   20        2.226   6.306   1.618  10.149
   21        2.233   6.326   1.634  10.193
   22        2.230   6.317   1.630  10.177
   23        2.230   6.320   1.639  10.189
   24        2.229   6.315   1.635  10.179
   25        2.233   6.327   1.631  10.192
   26        2.229   6.310   1.644  10.183
   27        2.239   6.325   1.704  10.268
   28        2.230   6.319   1.630  10.179
   29        2.234   6.323   1.641  10.198
   30        2.226   6.301   1.651  10.178
   31        2.225   6.307   1.607  10.140
   32        2.230   6.319   1.624  10.173
   33        2.230   6.308   1.671  10.209
   34        2.229   6.317   1.628  10.174
   35        2.232   6.319   1.657  10.208
   36        1.593   3.533   0.000   5.125
   37        1.578   3.526   0.000   5.104
   38        1.574   3.531   0.000   5.104
   39        1.577   3.557   0.000   5.134
   40        1.574   3.537   0.000   5.111
   41        1.576   3.535   0.000   5.110
   42        1.576   3.549   0.000   5.125
   43        1.577   3.553   0.000   5.129
   44        1.577   3.556   0.000   5.132
   45        1.593   3.299   0.000   4.892
   46        1.600   3.300   0.000   4.900
   47        1.580   3.563   0.000   5.143
   48        1.575   3.544   0.000   5.120
   49        1.574   3.532   0.000   5.107
   50        1.577   3.534   0.000   5.111
   51        1.579   3.557   0.000   5.135
   52        1.576   3.543   0.000   5.119
   53        1.577   3.549   0.000   5.126
   54        1.595   3.539   0.000   5.134
   55        1.578   3.555   0.000   5.133
   56        1.580   3.559   0.000   5.138
   57        1.576   3.528   0.000   5.104
   58        1.577   3.548   0.000   5.125
   59        1.575   3.528   0.000   5.103
   60        1.578   3.530   0.000   5.109
   61        1.575   3.537   0.000   5.112
   62        1.577   3.561   0.000   5.138
   63        1.593   3.299   0.000   4.892
   64        1.575   3.542   0.000   5.118
   65        1.574   3.537   0.000   5.111
   66        1.585   3.565   0.000   5.150
   67        1.576   3.545   0.000   5.121
   68        1.578   3.564   0.000   5.142
   69        1.597   3.485   0.000   5.082
   70        1.577   3.546   0.000   5.123
   71        1.575   3.533   0.000   5.109
   72        1.577   3.532   0.000   5.109
   73        1.577   3.545   0.000   5.122
   74        1.578   3.554   0.000   5.132
   75        1.575   3.536   0.000   5.112
   76        1.576   3.546   0.000   5.122
   77        1.578   3.557   0.000   5.135
   78        1.576   3.546   0.000   5.122
   79        1.577   3.554   0.000   5.131
   80        1.577   3.549   0.000   5.127
   81        1.579   3.575   0.000   5.154
   82        1.574   3.532   0.000   5.106
   83        1.577   3.551   0.000   5.128
   84        1.578   3.562   0.000   5.140
   85        1.578   3.545   0.000   5.123
   86        1.576   3.540   0.000   5.115
   87        1.578   3.551   0.000   5.128
   88        1.577   3.537   0.000   5.114
   89        1.577   3.527   0.000   5.105
   90        1.577   3.546   0.000   5.123
   91        1.577   3.554   0.000   5.131
   92        1.577   3.544   0.000   5.121
   93        1.577   3.554   0.000   5.131
   94        1.574   3.530   0.000   5.104
   95        1.577   3.546   0.000   5.124
   96        1.578   3.556   0.000   5.133
   97        1.576   3.560   0.000   5.137
   98        1.576   3.537   0.000   5.113
   99        1.579   3.562   0.000   5.142
  100        1.576   3.546   0.000   5.122
  101        1.573   3.531   0.000   5.104
  102        1.577   3.550   0.000   5.127
  103        1.577   3.539   0.000   5.116
  104        1.577   3.554   0.000   5.131
  105        1.578   3.550   0.000   5.128
  106        1.577   3.544   0.000   5.121
  107        1.579   3.565   0.000   5.143
--------------------------------------------------
tot        191.722 475.534  57.621 724.877



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.002  -0.008  -0.007
    2        0.000  -0.000   0.001   0.001
    3       -0.000  -0.001  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.001   0.001
    6       -0.000  -0.000  -0.003  -0.003
    7       -0.000  -0.000  -0.000  -0.001
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.006  -0.006
   10       -0.002  -0.000  -0.040  -0.042
   11        0.000   0.001  -0.001   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14        0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000  -0.001  -0.001
   20       -0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.001  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.001   0.003   0.004
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000   0.000  -0.000
   36        0.001   0.037   0.000   0.038
   37        0.001   0.032   0.000   0.033
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.009  -0.364   0.000  -0.373
   46        0.013   0.567   0.000   0.580
   47        0.000   0.005   0.000   0.005
   48       -0.000  -0.003   0.000  -0.003
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.001   0.000   0.001
   54       -0.000  -0.005   0.000  -0.005
   55        0.000   0.001   0.000   0.001
   56        0.000   0.002   0.000   0.002
   57        0.000   0.001   0.000   0.001
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.002  -0.231   0.000  -0.232
   64        0.000   0.002   0.000   0.002
   65       -0.000  -0.004   0.000  -0.004
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000   0.000   0.000   0.000
   69       -0.001  -0.010   0.000  -0.012
   70        0.000   0.013   0.000   0.013
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.001   0.000   0.001
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.001   0.000   0.001
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.005   0.000   0.006
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.001   0.000   0.001
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.004   0.053  -0.053   0.003
 
    CHARGE:  cpu time    0.1153: real time    0.1153
    FORLOC:  cpu time    0.0326: real time    0.0326
    FORHF :  cpu time  118.3740: real time  120.1874
    FORNL :  cpu time    0.8042: real time    0.8045
    STRESS:  cpu time    2.5146: real time    2.5696
    FORCOR:  cpu time    0.3501: real time    0.3511
    FORHAR:  cpu time    0.0443: real time    0.0452
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21278.82896-21583.81311-15325.53024    72.48319   464.19834   220.25422
  Hartree  7341.95507  7191.09749 11284.46741    15.08308   270.85730   154.59553
  E(xc)   -3308.69189 -3309.17456 -3308.20863     0.22532     0.49129     0.10915
  Local    -352.41749   111.33299-10201.11544   -75.37967  -728.06176  -368.11143
  n-local -1034.92913 -1025.72408 -1027.32453    -0.04579    -5.60360     1.98351
  augment  2314.98923  2308.88557  2306.04877    -1.49828     2.04027    -1.34765
  Kinetic 15826.19042 15799.87201 15770.35543   -13.68825     0.05659    -8.92394
  Fock    -2683.20661 -2677.62924 -2677.32489     0.56203    -2.53959     0.78155
  -------------------------------------------------------------------------------------
  Total      -5.69615   -15.90970    -9.38890    -2.25838     1.43882    -0.65908
  in kB      -7.43284   -20.76038   -12.25146    -2.94694     1.87750    -0.86002
  external pressure =      -13.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.182E+02 0.171E+03 0.207E+02   0.184E+02 -.170E+03 -.206E+02   0.422E-01 0.758E+00 -.728E+00   0.402E-02 0.113E-01 0.183E-02
   -.340E+02 -.234E+03 0.759E+02   0.338E+02 0.229E+03 -.757E+02   -.572E+00 -.168E+01 0.290E+00   0.818E-03 0.127E-02 -.170E-02
   0.234E+03 -.520E+01 0.667E+01   -.230E+03 0.613E+01 -.621E+01   0.241E+01 0.302E+00 0.168E+01   -.477E-02 -.137E-02 -.191E-02
   0.259E+02 0.394E+02 0.187E+02   -.261E+02 -.398E+02 -.187E+02   -.641E-01 -.260E+00 -.214E+00   0.112E-02 0.139E-02 0.317E-03
   0.717E+02 -.893E+02 -.137E+02   -.715E+02 0.877E+02 0.130E+02   0.268E+00 -.107E+01 -.277E+00   -.651E-03 -.130E-03 -.554E-03
   -.290E+02 -.281E+02 0.939E+00   0.311E+02 0.279E+02 -.348E+00   0.293E+01 -.387E+00 0.684E+00   -.443E-02 -.403E-02 0.850E-03
   -.247E+02 0.554E+02 -.190E+02   0.249E+02 -.552E+02 0.181E+02   -.364E+00 0.498E+00 -.406E+00   -.483E-02 0.581E-02 0.852E-03
   -.449E+02 -.270E+02 -.246E+01   0.447E+02 0.265E+02 0.282E+01   -.897E+00 -.292E+00 -.254E+00   -.106E-02 -.209E-02 -.544E-03
   -.164E+02 0.320E+02 -.290E+03   0.162E+02 -.310E+02 0.287E+03   -.426E+00 0.184E+01 -.172E+01   0.709E-02 -.500E-02 0.540E-02
   -.315E+02 -.245E+02 -.169E+03   0.313E+02 0.213E+02 0.169E+03   -.279E+00 -.213E+01 0.736E+00   0.599E-02 -.885E-03 -.130E-01
   -.100E+02 0.933E+01 -.458E+01   0.968E+01 -.959E+01 0.248E+01   0.230E+00 -.416E+00 -.428E+00   0.157E-02 0.559E-02 -.249E-02
   0.825E+02 -.738E+00 -.224E+02   -.820E+02 0.509E+00 0.234E+02   0.199E+00 0.104E+01 0.883E+00   -.376E-02 -.145E-03 0.122E-02
   0.347E+02 -.175E+02 -.954E+02   -.347E+02 0.173E+02 0.949E+02   -.740E+00 -.970E-01 -.988E+00   0.481E-03 -.487E-03 -.353E-03
   0.350E+02 0.691E+01 -.495E+02   -.347E+02 -.663E+01 0.495E+02   -.409E-01 0.777E+00 -.700E+00   -.998E-04 0.945E-03 -.172E-02
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 -----------------------------------------------------------------------------------------------
   0.377E+02 -.257E+02 -.958E+01   -.150E-12 -.497E-13 -.284E-12   -.123E+02 0.173E+02 0.544E+01   -.363E-02 -.613E-03 0.822E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01239      5.69080      2.42761         0.054343     -0.509866      0.485913
      0.01366      9.34982      2.41107         0.173251     -0.474778     -0.086059
      3.99119      1.95130      2.42386         0.295777      0.075073     -0.646849
      3.81064      5.67744      2.35950        -0.018833     -0.062652      0.187928
      3.82322      9.41230      2.40948        -0.272009     -0.221842     -0.190547
      7.65692      1.89651      2.35831         0.910308      0.155044      0.507361
      7.57514      5.72696      2.41795         0.274450     -0.325526     -0.154844
      7.46821      9.44512      2.36166         0.508862     -0.027280      0.353631
     11.31432      0.00841      9.39902         0.128215      0.179752      0.326437
     11.28409      3.56128      0.06830        -0.104825     -0.673633     -0.457987
      0.04567      7.49216      0.02851        -0.168983      0.190056     -0.547550
      3.79197      0.12885      0.04033         0.018835     -0.669684     -0.134321
      3.68429      3.82851      9.47477         0.530785      0.196172      0.425015
      3.78790      7.63696     -0.06012         0.299503     -0.120593      0.817979
      7.57352     -0.01843      0.00045        -0.038365      0.318443     -0.044332
      7.58478      3.77195      0.02796        -0.213885      0.363803      0.040686
      7.61151      7.54843      9.53579        -0.084643     -0.709235      0.924965
      1.92844     11.29010      7.19140         0.604813     -0.487641     -0.315257
      1.83372      3.64008      7.12768        -0.446510      1.089864     -0.215568
      1.95997      7.47968      7.14697        -0.701361     -0.130084     -0.003050
      5.67014      0.00947      7.24157         0.213145     -0.267882     -0.476973
      5.69910      3.71606      7.22937         0.047789      0.627796     -0.127866
      5.73060      7.48770      7.20232        -0.208640      0.171088      0.274957
      9.41472      0.08830      7.15490        -0.925508     -0.239895     -0.475296
      9.44754      3.80439      7.16633         0.028211      0.027251     -0.081618
      9.45683      7.65382      7.13720         0.863478     -0.175071      0.649026
      1.73005      1.87448      4.73203        -0.239525     -0.424899      0.119207
      1.96736      5.65621      4.78403        -0.352776     -0.382432      0.153322
      1.96790      9.45094      4.78839        -0.076429      0.209895     -0.415940
      5.68550      1.93288      4.81697         0.541913     -0.297781      0.030107
      5.72841      5.70129      4.80601         0.114096     -0.501327     -0.259897
      5.77190      9.44748      4.89259        -0.437765      0.694375     -0.487233
      9.52861      1.96698      4.68522        -0.699036     -0.430428     -0.273189
      9.52841      5.70869      4.85872        -0.398468     -0.161479     -0.165330
      9.46957      9.52042      4.69636        -0.013658      0.014555      0.618499
     11.20552      1.77272     -0.00894         0.059790      0.842777      0.198925
      0.05273      5.60670      0.56176        -0.165916      0.729200     -0.734531
      0.06108      9.51197      0.48309         0.022095      0.088784      0.855748
      3.81021      1.96286      0.39546        -0.054652      0.112060     -0.070851
      3.69813      5.69744      0.39636        -0.023901     -0.299736      0.156282
      3.73040      9.45695      0.41085         0.172335     -0.152597      0.358019
      7.50539      1.91304      0.37323         0.049035     -0.447586      0.022024
      7.52798      5.70922      0.48291         0.100116      0.082941     -0.510427
      7.46125      9.38690      0.39515         0.020383      0.605482     -0.133612
      0.36145      0.59093      2.24439         2.098048      0.845466     -0.118926
     -0.03151      3.56596      1.95854         0.050057      1.201363      0.053418
     11.25015      7.58755      2.06360         0.157770     -0.792609     -0.188243
      3.95237      0.05007      1.92697        -0.882796      0.011595      0.654506
      3.69186      3.80129      2.05657         0.094043     -0.241200     -0.605081
      3.97808      7.58018      2.05979        -0.412354      0.022016     -0.759916
      7.60094     -0.01152      1.93609        -0.494179      0.030274     -0.336323
      7.78737      3.82067      1.93204        -0.664488     -0.518570      0.268061
      7.56763      7.59362      2.06573         0.201834     -0.037867     -0.361030
     11.27601      2.06831      4.54673         0.205377     -0.376662      0.309982
      0.04031      5.71441      4.39813        -0.025287     -0.280396      0.052526
      0.00129      9.50700      4.30323         0.509815     -0.249592      0.524448
      3.65315      1.92870      4.25078        -0.124810     -0.087510     -0.764242
      3.77914      5.64821      4.36811         0.628866      0.094853     -0.115896
      3.80388      9.38881      4.48906         0.128095      0.223829     -0.697497
      7.45428      1.90998      4.36596         0.099209      0.157090      0.258121
      7.58859      5.69844      4.44681        -0.459256      0.283520     -0.040601
      7.59718      9.37221      4.35613        -0.292951      0.051911     -0.147766
      1.26782      1.54938      2.42901        -1.396476     -1.558037      0.044389
      1.89815      5.68606      2.79472        -0.040172      0.189040     -0.024362
      1.92616      9.25810      2.77669         0.417792      0.930432      0.172721
      5.70223      1.97276      2.78783        -0.390786      0.100688     -0.188928
      5.72565      5.67731      2.78111        -0.626071     -0.420850      0.591589
      5.66363      9.54098      2.87314         0.328011     -0.106389     -0.088029
      9.34643      1.71284      2.83102        -0.100428      0.326968      0.479236
      9.45009      5.70392      2.85508         0.838896     -0.062992      0.037437
      9.48109      9.59333      2.74466        -0.314646     -0.035681     -0.015290
      1.81085     -0.00586      5.00100         0.239881     -0.385996      0.700316
      1.77193      3.72883      5.13503         0.660098      0.878626      0.475035
      1.91963      7.52404      5.22639        -0.212978     -0.111803      0.105118
      5.67051     -0.00064      5.19852        -0.176515      0.256377      0.316882
      5.67050      3.78528      5.21756        -0.159876      0.094911      0.118541
      5.73797      7.56240      5.20365        -0.170959     -0.099089      0.371470
      9.42186     -0.00972      5.19959         0.291407      0.400239      0.017187
      9.35680      3.87233      5.20790         0.364202     -0.811107     -0.257237
      9.66178      7.63502      5.25226        -0.511780     -0.522089     -0.098408
      1.91523      1.78679      6.62185        -0.040106      0.441717      0.726387
      1.96649      5.61141      6.78305        -0.138746      0.055061     -0.086354
      1.93827      9.45368      6.72078        -0.113781     -0.010189      0.257106
      5.62803      1.87761      6.79946        -0.151468      0.377393     -0.213677
      5.56587      5.69884      6.78217         0.433942     -0.621072     -0.143697
      5.87252      9.47697      6.84269        -0.351907     -0.734205     -0.252960
      9.40621      1.89246      6.73809         0.201166      0.020641      0.115223
      9.48330      5.67185      6.85209         0.057394      0.375527     -0.686058
      9.19080      9.44650      6.81347         0.710587      0.299983     -0.155455
      1.92374      0.11008      9.15700        -0.109511     -0.335175     -0.551304
      1.84233      3.66665      9.10534         0.283289      0.167268      0.336151
      1.90487      7.62643      9.21199         0.077407     -0.351883     -0.224737
      5.65305     11.30995      9.19238         0.196125      0.059795     -0.298196
      5.66973      3.85059      9.17083        -0.417410     -0.142604     -0.260499
      5.65156      7.48907      9.15301         0.520430      0.328401     -0.263985
      9.42875     11.19082      9.14681        -0.416413      0.120967      0.037834
      9.42234      3.73970      9.14042         0.108340      0.424569      0.178115
      9.47457      7.55563      9.25232         0.490600      0.269052     -0.310629
      0.01879     11.20569      7.55680        -0.138620      0.082533     -0.442599
     -0.01085      3.66762      7.55323         0.357242      0.368084     -0.340609
      0.08077      7.49151      7.65654        -0.735749      0.381509     -0.032852
      3.77489     11.27752      7.57284         0.168446      0.175917      0.024717
      3.73608      3.73502      7.54482         0.061411     -0.108688      0.660292
      3.82459      7.55621      7.56385        -0.541743      0.373165      0.223935
      7.55012      0.18826      7.59969        -0.070066     -0.350579      0.348092
      7.53505      3.77583      7.52798        -0.019748      0.077335      0.447185
      7.62665      7.39051      7.63643        -0.663551      0.274235     -0.331537
 -----------------------------------------------------------------------------------
    total drift:                                0.010042     -0.066894      0.158012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1171.98995693 eV

  energy  without entropy=    -1171.98995693  energy(sigma->0) =    -1171.98995693
 
 d Force = 0.2678572E+01[ 0.832E+00, 0.453E+01]  d Energy = 0.2623165E+01 0.554E-01
 d Force = 0.2588214E+02[-0.101E+02, 0.619E+02]  d Ewald  = 0.2573071E+02 0.151E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7840: real time    2.7948


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -2.623165  1 .order   -2.678572   -4.525144   -0.832001
  (g-gl).g = 0.185E+01      g.g   = 0.368E+01  gl.gl    = 0.701E+01
 g(Force)  = 0.368E+01   g(Stress)= 0.000E+00 ortho     = 0.234E-02
 gamma     =   0.26450
 trial     =   1.23099
 opt step  =   1.54359  (harmonic =   1.50831) maximal distance =0.08525963
 next E    = -1172.094692   (d E  =  -2.72790)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0503
    FEWALD:  cpu time    0.0026: real time    0.0026

 real space projection operators:
  total allocation   :      26264.58 KBytes
  max/ min on nodes  :       2197.31       2179.17

    ORTHCH:  cpu time    0.3413: real time    0.3417
     LOOP+:  cpu time 1108.4986: real time 1129.7380


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3170
    SETDIJ:  cpu time    2.4470: real time    2.4476
     EDDAV:  cpu time   58.8836: real time   59.4358
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1222
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7710: real time   62.3249

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6637237E+00  (-0.3367003E+01)
 number of electron     852.0000015 magnetization      -0.0000000
 augmentation part      164.1014158 magnetization      -0.0207663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25823.11518749
  -exchange      EXHF   =      2655.34915628
  -V(xc)+E(xc)   XCENC  =      3212.26279517
  PAW double counting   =    103679.40704981  -102724.95772404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13518.28510701
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.32622643 eV

  energy without entropy =    -1171.32622643  energy(sigma->0) =    -1171.32622643
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3208
    SETDIJ:  cpu time    2.4246: real time    2.4345
     EDDAV:  cpu time   58.9380: real time   59.5498
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1247
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8080: real time   62.4320

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.7157499E+00  (-0.3875349E+00)
 number of electron     852.0000016 magnetization      -0.0000000
 augmentation part      164.1053215 magnetization      -0.0214386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25821.02080405
  -exchange      EXHF   =      2655.29703321
  -V(xc)+E(xc)   XCENC  =      3212.17570179
  PAW double counting   =    103667.84609576  -102713.59631750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13520.75647638
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.04197632 eV

  energy without entropy =    -1172.04197632  energy(sigma->0) =    -1172.04197632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3259
    SETDIJ:  cpu time    2.4304: real time    2.4388
     EDDAV:  cpu time   60.2455: real time   60.9259
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1212
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.1227: real time   63.8140

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.5313870E-01  (-0.4049137E-01)
 number of electron     852.0000016 magnetization      -0.0000000
 augmentation part      164.1060500 magnetization      -0.0218599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.79922650
  -exchange      EXHF   =      2655.43049839
  -V(xc)+E(xc)   XCENC  =      3212.17123295
  PAW double counting   =    103652.00102710  -102697.80069110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.11074672
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09511502 eV

  energy without entropy =    -1172.09511502  energy(sigma->0) =    -1172.09511502
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3221
    SETDIJ:  cpu time    2.4400: real time    2.4515
     EDDAV:  cpu time   59.6103: real time   60.2219
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1218
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   62.4938: real time   63.1204

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2561381E-02  (-0.2815246E-02)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.1025072 magnetization      -0.0215515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.84958093
  -exchange      EXHF   =      2655.42839478
  -V(xc)+E(xc)   XCENC  =      3212.17338476
  PAW double counting   =    103640.89703862  -102686.71881351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.03576821
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09255364 eV

  energy without entropy =    -1172.09255364  energy(sigma->0) =    -1172.09255364
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3268
    SETDIJ:  cpu time    2.4547: real time    2.4614
     EDDAV:  cpu time   59.3074: real time   59.9741
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1473: real time    0.1485
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2352: real time   62.9130

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.8357928E-03  (-0.5430108E-03)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.1008300 magnetization      -0.0212314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.86593452
  -exchange      EXHF   =      2655.42302721
  -V(xc)+E(xc)   XCENC  =      3212.17408863
  PAW double counting   =    103634.63382127  -102680.45024947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.01926181
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09171785 eV

  energy without entropy =    -1172.09171785  energy(sigma->0) =    -1172.09171785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3178
    SETDIJ:  cpu time    2.4305: real time    2.4315
     EDDAV:  cpu time   60.0264: real time   60.8142
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1220
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.8961: real time   63.6878

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6108949E-04  (-0.1866321E-03)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.1007308 magnetization      -0.0211177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.85878057
  -exchange      EXHF   =      2655.42276244
  -V(xc)+E(xc)   XCENC  =      3212.17375266
  PAW double counting   =    103630.97584650  -102676.79002935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.02799929
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09165676 eV

  energy without entropy =    -1172.09165676  energy(sigma->0) =    -1172.09165676
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3230
    SETDIJ:  cpu time    2.4407: real time    2.4592
     EDDAV:  cpu time   60.3897: real time   61.2243
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1240
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.2752: real time   64.1328

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1756592E-04  (-0.6457002E-04)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.1002152 magnetization      -0.0211114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.85692637
  -exchange      EXHF   =      2655.41451827
  -V(xc)+E(xc)   XCENC  =      3212.17255687
  PAW double counting   =    103628.74795965  -102674.55891009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.02366351
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09167433 eV

  energy without entropy =    -1172.09167433  energy(sigma->0) =    -1172.09167433
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3204: real time    0.3211
    SETDIJ:  cpu time    2.4488: real time    2.4543
     EDDAV:  cpu time   57.6814: real time   59.3057
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1205
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.5722: real time   62.2039

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1252841E-04  (-0.1929802E-04)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.0999880 magnetization      -0.0211066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.86306167
  -exchange      EXHF   =      2655.40928019
  -V(xc)+E(xc)   XCENC  =      3212.17142634
  PAW double counting   =    103627.61281699  -102673.41658349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.01835606
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09168685 eV

  energy without entropy =    -1172.09168685  energy(sigma->0) =    -1172.09168685
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3159: real time    0.3187
    SETDIJ:  cpu time    2.4402: real time    2.4424
     EDDAV:  cpu time   58.6375: real time   59.3079
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.3944: real time   62.0699

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.7091890E-05  (-0.8558172E-05)
 number of electron     852.0000017 magnetization      -0.0000000
 augmentation part      164.0999880 magnetization      -0.0211066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58182.80433203
  -Hartree energ DENC   =    -25820.86984687
  -exchange      EXHF   =      2655.40705190
  -V(xc)+E(xc)   XCENC  =      3212.17078549
  PAW double counting   =    103627.00398620  -102672.80168633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13521.01477518
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.09169395 eV

  energy without entropy =    -1172.09169395  energy(sigma->0) =    -1172.09169395
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.6516       2 -72.4273       3 -72.3349       4 -72.5325       5 -72.4926
       6 -71.7962       7 -72.2422       8 -72.5176       9 -72.1397      10 -72.2258
      11 -72.8068      12 -72.4009      13 -72.6579      14 -72.4247      15 -72.5870
      16 -72.3277      17 -72.4615      18 -72.6438      19 -72.5694      20 -72.6206
      21 -72.3549      22 -72.4726      23 -72.6657      24 -72.4318      25 -72.3092
      26 -72.3853      27 -72.2119      28 -72.4239      29 -72.3378      30 -72.4272
      31 -72.6129      32 -72.4560      33 -71.9039      34 -72.3837      35 -72.3611
      36 -63.9427      37 -64.4760      38 -64.2354      39 -64.3475      40 -64.1229
      41 -64.0171      42 -64.1004      43 -63.9601      44 -64.4315      45 -66.4018
      46 -64.7191      47 -64.9490      48 -64.2014      49 -64.1581      50 -64.0236
      51 -64.2122      52 -63.8673      53 -64.1519      54 -63.8036      55 -64.0700
      56 -64.1177      57 -64.3777      58 -64.1787      59 -64.0701      60 -63.7314
      61 -64.0281      62 -64.1772      63 -66.5515      64 -64.1965      65 -64.1437
      66 -64.7321      67 -64.0843      68 -64.2275      69 -63.3272      70 -64.0560
      71 -64.1366      72 -64.0184      73 -64.0658      74 -64.2123      75 -63.9448
      76 -64.1582      77 -64.3869      78 -64.0567      79 -64.0681      80 -64.2313
      81 -64.6491      82 -64.1707      83 -64.2572      84 -64.2931      85 -64.3443
      86 -64.2159      87 -63.9626      88 -64.0001      89 -63.9685      90 -64.2858
      91 -64.3346      92 -64.2565      93 -64.1621      94 -64.0121      95 -64.1332
      96 -64.2680      97 -64.1459      98 -64.1269      99 -64.6755     100 -63.9602
     101 -64.1430     102 -64.1561     103 -64.2668     104 -64.4486     105 -64.0397
     106 -64.0372     107 -64.5018
 
 
 
 E-fermi :   2.7931     XC(G=0):  -8.7532     alpha+bet :-12.3988

 Fermi energy:         2.7930888225

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7495      1.00000
      2     -58.6316      1.00000
      3     -58.6130      1.00000
      4     -58.6126      1.00000
      5     -58.6085      1.00000
      6     -58.5766      1.00000
      7     -58.5613      1.00000
      8     -58.5447      1.00000
      9     -58.5274      1.00000
     10     -58.4831      1.00000
     11     -58.4824      1.00000
     12     -58.4508      1.00000
     13     -58.4465      1.00000
     14     -58.4373      1.00000
     15     -58.4331      1.00000
     16     -58.4200      1.00000
     17     -58.3990      1.00000
     18     -58.3989      1.00000
     19     -58.3923      1.00000
     20     -58.3872      1.00000
     21     -58.3814      1.00000
     22     -58.3654      1.00000
     23     -58.3573      1.00000
     24     -58.3445      1.00000
     25     -58.3287      1.00000
     26     -58.3270      1.00000
     27     -58.3112      1.00000
     28     -58.2949      1.00000
     29     -58.2710      1.00000
     30     -58.2229      1.00000
     31     -58.2140      1.00000
     32     -58.1826      1.00000
     33     -58.1716      1.00000
     34     -57.8854      1.00000
     35     -57.7998      1.00000
     36     -33.4954      1.00000
     37     -33.4006      1.00000
     38     -33.3965      1.00000
     39     -33.3889      1.00000
     40     -33.3615      1.00000
     41     -33.3337      1.00000
     42     -33.3230      1.00000
     43     -33.3207      1.00000
     44     -33.3151      1.00000
     45     -33.3023      1.00000
     46     -33.2939      1.00000
     47     -33.2905      1.00000
     48     -33.2842      1.00000
     49     -33.2732      1.00000
     50     -33.2643      1.00000
     51     -33.2475      1.00000
     52     -33.2376      1.00000
     53     -33.2310      1.00000
     54     -33.2241      1.00000
     55     -33.2188      1.00000
     56     -33.2136      1.00000
     57     -33.2036      1.00000
     58     -33.1907      1.00000
     59     -33.1841      1.00000
     60     -33.1826      1.00000
     61     -33.1790      1.00000
     62     -33.1673      1.00000
     63     -33.1640      1.00000
     64     -33.1596      1.00000
     65     -33.1492      1.00000
     66     -33.1475      1.00000
     67     -33.1399      1.00000
     68     -33.1343      1.00000
     69     -33.1340      1.00000
     70     -33.1323      1.00000
     71     -33.1298      1.00000
     72     -33.1188      1.00000
     73     -33.1115      1.00000
     74     -33.1018      1.00000
     75     -33.0961      1.00000
     76     -33.0933      1.00000
     77     -33.0853      1.00000
     78     -33.0843      1.00000
     79     -33.0747      1.00000
     80     -33.0674      1.00000
     81     -33.0651      1.00000
     82     -33.0536      1.00000
     83     -33.0486      1.00000
     84     -33.0395      1.00000
     85     -33.0344      1.00000
     86     -33.0254      1.00000
     87     -33.0247      1.00000
     88     -33.0222      1.00000
     89     -33.0109      1.00000
     90     -33.0059      1.00000
     91     -33.0027      1.00000
     92     -32.9976      1.00000
     93     -32.9892      1.00000
     94     -32.9848      1.00000
     95     -32.9805      1.00000
     96     -32.9723      1.00000
     97     -32.9660      1.00000
     98     -32.9587      1.00000
     99     -32.9526      1.00000
    100     -32.9508      1.00000
    101     -32.9434      1.00000
    102     -32.9378      1.00000
    103     -32.9325      1.00000
    104     -32.9304      1.00000
    105     -32.9231      1.00000
    106     -32.9204      1.00000
    107     -32.9142      1.00000
    108     -32.9093      1.00000
    109     -32.9063      1.00000
    110     -32.9042      1.00000
    111     -32.8973      1.00000
    112     -32.8939      1.00000
    113     -32.8852      1.00000
    114     -32.8839      1.00000
    115     -32.8819      1.00000
    116     -32.8751      1.00000
    117     -32.8738      1.00000
    118     -32.8699      1.00000
    119     -32.8650      1.00000
    120     -32.8563      1.00000
    121     -32.8521      1.00000
    122     -32.8460      1.00000
    123     -32.8298      1.00000
    124     -32.8277      1.00000
    125     -32.8263      1.00000
    126     -32.8189      1.00000
    127     -32.8139      1.00000
    128     -32.8017      1.00000
    129     -32.7889      1.00000
    130     -32.7810      1.00000
    131     -32.7776      1.00000
    132     -32.7693      1.00000
    133     -32.7362      1.00000
    134     -32.7240      1.00000
    135     -32.6258      1.00000
    136     -32.5398      1.00000
    137     -32.4691      1.00000
    138     -32.4436      1.00000
    139     -32.4246      1.00000
    140     -32.3416      1.00000
    141     -21.2969      1.00000
    142     -17.1894      1.00000
    143     -16.8929      1.00000
    144     -16.8373      1.00000
    145     -16.7978      1.00000
    146     -16.7411      1.00000
    147     -16.6603      1.00000
    148     -16.5979      1.00000
    149     -16.5758      1.00000
    150     -16.5303      1.00000
    151     -16.5080      1.00000
    152     -16.4920      1.00000
    153     -16.3860      1.00000
    154     -16.3358      1.00000
    155     -16.2645      1.00000
    156     -16.2255      1.00000
    157     -16.1809      1.00000
    158     -16.1679      1.00000
    159     -16.1224      1.00000
    160     -16.1094      1.00000
    161     -16.0905      1.00000
    162     -16.0374      1.00000
    163     -16.0044      1.00000
    164     -15.9873      1.00000
    165     -15.9810      1.00000
    166     -15.9656      1.00000
    167     -15.9229      1.00000
    168     -15.9196      1.00000
    169     -15.9024      1.00000
    170     -15.8898      1.00000
    171     -15.8793      1.00000
    172     -15.8585      1.00000
    173     -15.8481      1.00000
    174     -15.8402      1.00000
    175     -15.8237      1.00000
    176     -15.8171      1.00000
    177     -15.7856      1.00000
    178     -15.7728      1.00000
    179     -15.7412      1.00000
    180     -15.7173      1.00000
    181     -15.7062      1.00000
    182     -15.6830      1.00000
    183     -15.6737      1.00000
    184     -15.6457      1.00000
    185     -15.6353      1.00000
    186     -15.6042      1.00000
    187     -15.5943      1.00000
    188     -15.5746      1.00000
    189     -15.5461      1.00000
    190     -15.5375      1.00000
    191     -15.5325      1.00000
    192     -15.5106      1.00000
    193     -15.5044      1.00000
    194     -15.4897      1.00000
    195     -15.4784      1.00000
    196     -15.4664      1.00000
    197     -15.4423      1.00000
    198     -15.4187      1.00000
    199     -15.4095      1.00000
    200     -15.4031      1.00000
    201     -15.3793      1.00000
    202     -15.3551      1.00000
    203     -15.3453      1.00000
    204     -15.3329      1.00000
    205     -15.3276      1.00000
    206     -15.2769      1.00000
    207     -15.2644      1.00000
    208     -15.2295      1.00000
    209     -15.1593      1.00000
    210     -14.9640      1.00000
    211     -14.5534      1.00000
    212     -12.2982      1.00000
    213      -3.8500      1.00000
    214      -3.2029      1.00000
    215      -3.0934      1.00000
    216      -3.0603      1.00000
    217      -3.0313      1.00000
    218      -3.0157      1.00000
    219      -2.9901      1.00000
    220      -2.9766      1.00000
    221      -2.9552      1.00000
    222      -2.9378      1.00000
    223      -2.8987      1.00000
    224      -2.8881      1.00000
    225      -2.8704      1.00000
    226      -2.8599      1.00000
    227      -2.8519      1.00000
    228      -2.8304      1.00000
    229      -2.8222      1.00000
    230      -2.7906      1.00000
    231      -2.7752      1.00000
    232      -2.7384      1.00000
    233      -2.7024      1.00000
    234      -2.6886      1.00000
    235      -2.6494      1.00000
    236      -2.6170      1.00000
    237      -2.5811      1.00000
    238      -2.4469      1.00000
    239      -2.4104      1.00000
    240      -2.3828      1.00000
    241      -2.3322      1.00000
    242      -2.3052      1.00000
    243      -2.2302      1.00000
    244      -2.1757      1.00000
    245      -2.1575      1.00000
    246      -2.1302      1.00000
    247      -2.0804      1.00000
    248      -2.0206      1.00000
    249      -2.0134      1.00000
    250      -1.9590      1.00000
    251      -1.9447      1.00000
    252      -1.9334      1.00000
    253      -1.9270      1.00000
    254      -1.9117      1.00000
    255      -1.9010      1.00000
    256      -1.8909      1.00000
    257      -1.8627      1.00000
    258      -1.8517      1.00000
    259      -1.8420      1.00000
    260      -1.8342      1.00000
    261      -1.8213      1.00000
    262      -1.8101      1.00000
    263      -1.7900      1.00000
    264      -1.7656      1.00000
    265      -1.7566      1.00000
    266      -1.7462      1.00000
    267      -1.7384      1.00000
    268      -1.7257      1.00000
    269      -1.7148      1.00000
    270      -1.6936      1.00000
    271      -1.6794      1.00000
    272      -1.6529      1.00000
    273      -1.6426      1.00000
    274      -1.5966      1.00000
    275      -1.5888      1.00000
    276      -1.5633      1.00000
    277      -1.5358      1.00000
    278      -1.4767      1.00000
    279      -1.4535      1.00000
    280      -1.4327      1.00000
    281      -1.4178      1.00000
    282      -1.3952      1.00000
    283      -1.3658      1.00000
    284      -1.3562      1.00000
    285      -1.3533      1.00000
    286      -1.3244      1.00000
    287      -1.3142      1.00000
    288      -1.3015      1.00000
    289      -1.2874      1.00000
    290      -1.2737      1.00000
    291      -1.2529      1.00000
    292      -1.2346      1.00000
    293      -1.2035      1.00000
    294      -1.1846      1.00000
    295      -1.1739      1.00000
    296      -1.1693      1.00000
    297      -1.1494      1.00000
    298      -1.1412      1.00000
    299      -1.1251      1.00000
    300      -1.1124      1.00000
    301      -1.1012      1.00000
    302      -1.0907      1.00000
    303      -1.0649      1.00000
    304      -1.0518      1.00000
    305      -1.0384      1.00000
    306      -1.0109      1.00000
    307      -1.0068      1.00000
    308      -0.9870      1.00000
    309      -0.9737      1.00000
    310      -0.9659      1.00000
    311      -0.9607      1.00000
    312      -0.9141      1.00000
    313      -0.8931      1.00000
    314      -0.8747      1.00000
    315      -0.8575      1.00000
    316      -0.8364      1.00000
    317      -0.8212      1.00000
    318      -0.7936      1.00000
    319      -0.7685      1.00000
    320      -0.7618      1.00000
    321      -0.7328      1.00000
    322      -0.6853      1.00000
    323      -0.6480      1.00000
    324      -0.6008      1.00000
    325      -0.5197      1.00000
    326      -0.4834      1.00000
    327      -0.3969      1.00000
    328      -0.3565      1.00000
    329      -0.3192      1.00000
    330      -0.2561      1.00000
    331      -0.2344      1.00000
    332      -0.2220      1.00000
    333      -0.1794      1.00000
    334      -0.1703      1.00000
    335      -0.1550      1.00000
    336      -0.1274      1.00000
    337      -0.1076      1.00000
    338      -0.1031      1.00000
    339      -0.0870      1.00000
    340      -0.0612      1.00000
    341      -0.0142      1.00000
    342       0.0001      1.00000
    343       0.0290      1.00000
    344       0.0448      1.00000
    345       0.0710      1.00000
    346       0.0836      1.00000
    347       0.1027      1.00000
    348       0.1863      1.00000
    349       0.2047      1.00000
    350       0.2842      1.00000
    351       0.3087      1.00000
    352       0.3402      1.00000
    353       0.3650      1.00000
    354       0.3768      1.00000
    355       0.4157      1.00000
    356       0.4180      1.00000
    357       0.4311      1.00000
    358       0.4520      1.00000
    359       0.5028      1.00000
    360       0.5130      1.00000
    361       0.5360      1.00000
    362       0.5562      1.00000
    363       0.6165      1.00000
    364       0.6221      1.00000
    365       0.6466      1.00000
    366       0.6667      1.00000
    367       0.6965      1.00000
    368       0.7188      1.00000
    369       0.7745      1.00000
    370       0.7866      1.00000
    371       0.8045      1.00000
    372       0.8428      1.00000
    373       0.8694      1.00000
    374       0.8711      1.00000
    375       0.9281      1.00000
    376       0.9350      1.00000
    377       0.9795      1.00000
    378       1.0583      1.00000
    379       1.0636      1.00000
    380       1.0804      1.00000
    381       1.1147      1.00000
    382       1.1640      1.00000
    383       1.1777      1.00000
    384       1.1962      1.00000
    385       1.2033      1.00000
    386       1.2278      1.00000
    387       1.2350      1.00000
    388       1.2625      1.00000
    389       1.2777      1.00000
    390       1.2905      1.00000
    391       1.3208      1.00000
    392       1.3242      1.00000
    393       1.3488      1.00000
    394       1.3660      1.00000
    395       1.3821      1.00000
    396       1.3983      1.00000
    397       1.4103      1.00000
    398       1.4278      1.00000
    399       1.4488      1.00000
    400       1.4601      1.00000
    401       1.4698      1.00000
    402       1.4828      1.00000
    403       1.5160      1.00000
    404       1.5317      1.00000
    405       1.5890      1.00000
    406       1.6056      1.00000
    407       1.6414      1.00000
    408       1.6666      1.00000
    409       1.7030      1.00000
    410       1.7111      1.00000
    411       1.7672      1.00000
    412       1.8194      1.00000
    413       1.8621      1.00000
    414       1.8835      1.00000
    415       1.9211      1.00000
    416       1.9754      1.00000
    417       2.0063      1.00000
    418       2.0242      1.00000
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    421       2.0975      1.00000
    422       2.1390      1.00000
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    424       2.2558      1.00000
    425       2.3117      1.00000
    426       2.5634      1.00000
    427       5.5359      0.00000
    428       5.9910      0.00000
    429       6.3408      0.00000
    430       6.3593      0.00000
    431       6.7134      0.00000
    432       6.7525      0.00000
    433       6.7910      0.00000
    434       6.8171      0.00000
    435       6.8519      0.00000
    436       6.8630      0.00000
    437       6.8822      0.00000
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    439       6.9192      0.00000
    440       6.9229      0.00000
    441       6.9516      0.00000
    442       6.9685      0.00000
    443       6.9951      0.00000
    444       7.0238      0.00000
    445       7.0501      0.00000
    446       7.0602      0.00000
    447       7.0664      0.00000
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    452       7.1399      0.00000
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    454       7.1895      0.00000
    455       7.2040      0.00000
    456       7.2184      0.00000
    457       7.2325      0.00000
    458       7.2368      0.00000
    459       7.2504      0.00000
    460       7.2718      0.00000
    461       7.2765      0.00000
    462       7.2947      0.00000
    463       7.3033      0.00000
    464       7.3247      0.00000
    465       7.3473      0.00000
    466       7.3707      0.00000
    467       7.4021      0.00000
    468       7.4131      0.00000
    469       7.4305      0.00000
    470       7.4376      0.00000
    471       7.4560      0.00000
    472       7.4648      0.00000
    473       7.4843      0.00000
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    482       7.6147      0.00000
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    484       7.6561      0.00000
    485       7.6721      0.00000
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    487       7.6943      0.00000
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    491       7.7669      0.00000
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    493       7.7900      0.00000
    494       7.8248      0.00000
    495       7.8408      0.00000
    496       7.8802      0.00000
    497       7.8966      0.00000
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    500       7.9706      0.00000
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    513       8.3166      0.00000
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    522       8.5058      0.00000
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    525       8.5817      0.00000
    526       8.5879      0.00000
    527       8.6533      0.00000
    528       8.6711      0.00000
    529       8.7015      0.00000
    530       8.7576      0.00000
    531       8.8111      0.00000
    532       8.8846      0.00000
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    535       8.9931      0.00000
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    556       9.8093      0.00000
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    558       9.8764      0.00000
    559       9.9086      0.00000
    560       9.9294      0.00000
    561       9.9524      0.00000
    562      10.0158      0.00000
    563      10.0483      0.00000
    564      10.0551      0.00000
    565      10.0925      0.00000
    566      10.1179      0.00000
    567      10.1602      0.00000
    568      10.2159      0.00000
 Fermi energy:         2.7930888225

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7501      1.00000
      2     -58.6316      1.00000
      3     -58.6223      1.00000
      4     -58.6127      1.00000
      5     -58.6090      1.00000
      6     -58.5766      1.00000
      7     -58.5614      1.00000
      8     -58.5447      1.00000
      9     -58.5283      1.00000
     10     -58.4832      1.00000
     11     -58.4827      1.00000
     12     -58.4501      1.00000
     13     -58.4449      1.00000
     14     -58.4374      1.00000
     15     -58.4332      1.00000
     16     -58.4200      1.00000
     17     -58.3989      1.00000
     18     -58.3989      1.00000
     19     -58.3923      1.00000
     20     -58.3875      1.00000
     21     -58.3813      1.00000
     22     -58.3656      1.00000
     23     -58.3580      1.00000
     24     -58.3451      1.00000
     25     -58.3287      1.00000
     26     -58.3270      1.00000
     27     -58.3112      1.00000
     28     -58.2952      1.00000
     29     -58.2719      1.00000
     30     -58.2290      1.00000
     31     -58.2188      1.00000
     32     -58.2147      1.00000
     33     -58.1782      1.00000
     34     -57.8827      1.00000
     35     -57.8028      1.00000
     36     -33.4970      1.00000
     37     -33.4007      1.00000
     38     -33.3989      1.00000
     39     -33.3895      1.00000
     40     -33.3619      1.00000
     41     -33.3337      1.00000
     42     -33.3232      1.00000
     43     -33.3212      1.00000
     44     -33.3158      1.00000
     45     -33.3024      1.00000
     46     -33.2939      1.00000
     47     -33.2905      1.00000
     48     -33.2845      1.00000
     49     -33.2757      1.00000
     50     -33.2669      1.00000
     51     -33.2504      1.00000
     52     -33.2382      1.00000
     53     -33.2314      1.00000
     54     -33.2276      1.00000
     55     -33.2202      1.00000
     56     -33.2147      1.00000
     57     -33.2055      1.00000
     58     -33.1926      1.00000
     59     -33.1843      1.00000
     60     -33.1833      1.00000
     61     -33.1795      1.00000
     62     -33.1685      1.00000
     63     -33.1642      1.00000
     64     -33.1597      1.00000
     65     -33.1496      1.00000
     66     -33.1474      1.00000
     67     -33.1402      1.00000
     68     -33.1349      1.00000
     69     -33.1345      1.00000
     70     -33.1324      1.00000
     71     -33.1300      1.00000
     72     -33.1192      1.00000
     73     -33.1111      1.00000
     74     -33.1025      1.00000
     75     -33.0966      1.00000
     76     -33.0947      1.00000
     77     -33.0861      1.00000
     78     -33.0845      1.00000
     79     -33.0751      1.00000
     80     -33.0678      1.00000
     81     -33.0654      1.00000
     82     -33.0539      1.00000
     83     -33.0490      1.00000
     84     -33.0397      1.00000
     85     -33.0343      1.00000
     86     -33.0250      1.00000
     87     -33.0246      1.00000
     88     -33.0221      1.00000
     89     -33.0112      1.00000
     90     -33.0058      1.00000
     91     -33.0027      1.00000
     92     -32.9976      1.00000
     93     -32.9897      1.00000
     94     -32.9865      1.00000
     95     -32.9807      1.00000
     96     -32.9725      1.00000
     97     -32.9663      1.00000
     98     -32.9587      1.00000
     99     -32.9538      1.00000
    100     -32.9509      1.00000
    101     -32.9445      1.00000
    102     -32.9415      1.00000
    103     -32.9333      1.00000
    104     -32.9311      1.00000
    105     -32.9264      1.00000
    106     -32.9236      1.00000
    107     -32.9216      1.00000
    108     -32.9159      1.00000
    109     -32.9121      1.00000
    110     -32.9068      1.00000
    111     -32.9028      1.00000
    112     -32.8948      1.00000
    113     -32.8867      1.00000
    114     -32.8849      1.00000
    115     -32.8822      1.00000
    116     -32.8766      1.00000
    117     -32.8748      1.00000
    118     -32.8688      1.00000
    119     -32.8657      1.00000
    120     -32.8566      1.00000
    121     -32.8540      1.00000
    122     -32.8451      1.00000
    123     -32.8359      1.00000
    124     -32.8317      1.00000
    125     -32.8276      1.00000
    126     -32.8244      1.00000
    127     -32.8138      1.00000
    128     -32.8083      1.00000
    129     -32.8029      1.00000
    130     -32.7989      1.00000
    131     -32.7844      1.00000
    132     -32.7729      1.00000
    133     -32.7645      1.00000
    134     -32.7293      1.00000
    135     -32.6246      1.00000
    136     -32.5393      1.00000
    137     -32.4684      1.00000
    138     -32.4446      1.00000
    139     -32.4265      1.00000
    140     -32.3423      1.00000
    141     -21.9654      1.00000
    142     -17.1792      1.00000
    143     -16.8629      1.00000
    144     -16.8296      1.00000
    145     -16.7937      1.00000
    146     -16.7072      1.00000
    147     -16.6580      1.00000
    148     -16.5944      1.00000
    149     -16.5754      1.00000
    150     -16.5269      1.00000
    151     -16.4965      1.00000
    152     -16.4842      1.00000
    153     -16.3352      1.00000
    154     -16.2721      1.00000
    155     -16.2250      1.00000
    156     -16.2111      1.00000
    157     -16.1726      1.00000
    158     -16.1660      1.00000
    159     -16.1070      1.00000
    160     -16.0923      1.00000
    161     -16.0433      1.00000
    162     -16.0025      1.00000
    163     -15.9867      1.00000
    164     -15.9761      1.00000
    165     -15.9639      1.00000
    166     -15.9237      1.00000
    167     -15.9188      1.00000
    168     -15.9012      1.00000
    169     -15.8878      1.00000
    170     -15.8798      1.00000
    171     -15.8587      1.00000
    172     -15.8485      1.00000
    173     -15.8423      1.00000
    174     -15.8223      1.00000
    175     -15.8194      1.00000
    176     -15.7819      1.00000
    177     -15.7708      1.00000
    178     -15.7425      1.00000
    179     -15.7166      1.00000
    180     -15.7073      1.00000
    181     -15.6846      1.00000
    182     -15.6724      1.00000
    183     -15.6454      1.00000
    184     -15.6366      1.00000
    185     -15.6034      1.00000
    186     -15.5927      1.00000
    187     -15.5746      1.00000
    188     -15.5531      1.00000
    189     -15.5399      1.00000
    190     -15.5283      1.00000
    191     -15.5082      1.00000
    192     -15.5022      1.00000
    193     -15.4908      1.00000
    194     -15.4774      1.00000
    195     -15.4663      1.00000
    196     -15.4416      1.00000
    197     -15.4175      1.00000
    198     -15.4073      1.00000
    199     -15.4046      1.00000
    200     -15.3795      1.00000
    201     -15.3583      1.00000
    202     -15.3440      1.00000
    203     -15.3328      1.00000
    204     -15.3248      1.00000
    205     -15.2880      1.00000
    206     -15.2647      1.00000
    207     -15.2272      1.00000
    208     -15.0799      1.00000
    209     -14.9800      1.00000
    210     -14.6737      1.00000
    211     -14.5493      1.00000
    212     -13.2285      1.00000
    213      -4.1872      1.00000
    214      -3.6425      1.00000
    215      -3.1261      1.00000
    216      -3.0626      1.00000
    217      -3.0513      1.00000
    218      -3.0267      1.00000
    219      -3.0024      1.00000
    220      -2.9781      1.00000
    221      -2.9545      1.00000
    222      -2.9509      1.00000
    223      -2.9231      1.00000
    224      -2.8839      1.00000
    225      -2.8723      1.00000
    226      -2.8618      1.00000
    227      -2.8525      1.00000
    228      -2.8496      1.00000
    229      -2.8277      1.00000
    230      -2.7928      1.00000
    231      -2.7676      1.00000
    232      -2.7458      1.00000
    233      -2.7370      1.00000
    234      -2.6877      1.00000
    235      -2.6721      1.00000
    236      -2.6179      1.00000
    237      -2.5916      1.00000
    238      -2.5582      1.00000
    239      -2.4119      1.00000
    240      -2.3959      1.00000
    241      -2.3322      1.00000
    242      -2.3021      1.00000
    243      -2.2452      1.00000
    244      -2.1740      1.00000
    245      -2.1524      1.00000
    246      -2.1310      1.00000
    247      -2.0672      1.00000
    248      -2.0377      1.00000
    249      -2.0173      1.00000
    250      -2.0111      1.00000
    251      -1.9556      1.00000
    252      -1.9444      1.00000
    253      -1.9229      1.00000
    254      -1.9105      1.00000
    255      -1.9061      1.00000
    256      -1.8894      1.00000
    257      -1.8819      1.00000
    258      -1.8544      1.00000
    259      -1.8454      1.00000
    260      -1.8331      1.00000
    261      -1.8233      1.00000
    262      -1.7991      1.00000
    263      -1.7934      1.00000
    264      -1.7606      1.00000
    265      -1.7529      1.00000
    266      -1.7520      1.00000
    267      -1.7336      1.00000
    268      -1.7217      1.00000
    269      -1.7103      1.00000
    270      -1.6846      1.00000
    271      -1.6746      1.00000
    272      -1.6499      1.00000
    273      -1.6355      1.00000
    274      -1.5964      1.00000
    275      -1.5850      1.00000
    276      -1.5621      1.00000
    277      -1.5568      1.00000
    278      -1.4913      1.00000
    279      -1.4678      1.00000
    280      -1.4489      1.00000
    281      -1.4292      1.00000
    282      -1.4080      1.00000
    283      -1.3732      1.00000
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    285      -1.3523      1.00000
    286      -1.3302      1.00000
    287      -1.3209      1.00000
    288      -1.2996      1.00000
    289      -1.2912      1.00000
    290      -1.2658      1.00000
    291      -1.2338      1.00000
    292      -1.2334      1.00000
    293      -1.2031      1.00000
    294      -1.1835      1.00000
    295      -1.1682      1.00000
    296      -1.1641      1.00000
    297      -1.1494      1.00000
    298      -1.1450      1.00000
    299      -1.1239      1.00000
    300      -1.1138      1.00000
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    302      -1.0975      1.00000
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    556       9.8150      0.00000
    557       9.8617      0.00000
    558       9.8761      0.00000
    559       9.9126      0.00000
    560       9.9304      0.00000
    561       9.9487      0.00000
    562      10.0134      0.00000
    563      10.0471      0.00000
    564      10.0719      0.00000
    565      10.0962      0.00000
    566      10.1145      0.00000
    567      10.1674      0.00000
    568      10.2377      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.710 -19.491   0.006   0.007  -0.001  -0.000  -0.012   0.001
-19.491   7.410  -0.005   0.009  -0.000   0.001   0.001  -0.000
  0.006  -0.005 -23.532   0.006  -0.008   7.813  -0.004   0.006
  0.007   0.009   0.006 -23.437  -0.006  -0.004   7.747   0.004
 -0.001  -0.000  -0.008  -0.006 -23.437   0.006   0.004   7.748
 -0.000   0.001   7.813  -0.004   0.006   6.268   0.001  -0.001
 -0.012   0.001  -0.004   7.747   0.004   0.001   6.291  -0.001
  0.001  -0.000   0.006   0.004   7.748  -0.001  -0.001   6.288
 -0.005  -0.003   0.001   0.001   0.003  -0.000  -0.001  -0.001
  0.004   0.002   0.012   0.004   0.001  -0.007  -0.001  -0.001
  0.012   0.012   0.004   0.022   0.000  -0.002  -0.012  -0.001
 -0.004  -0.002   0.001  -0.001  -0.002  -0.001   0.000  -0.003
  0.026   0.018   0.007  -0.007  -0.003  -0.003   0.002   0.001
 -0.006  -0.004   0.001   0.002   0.003  -0.000  -0.001  -0.001
  0.005   0.002   0.015   0.004   0.002  -0.009  -0.001  -0.001
  0.015   0.015   0.005   0.027   0.001  -0.002  -0.015  -0.001
 -0.005  -0.003   0.002  -0.001  -0.002  -0.001   0.000  -0.004
  0.033   0.021   0.009  -0.009  -0.003  -0.004   0.002   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.710 -19.496   0.006   0.008  -0.000  -0.000  -0.013   0.000
-19.496   7.414  -0.005   0.009  -0.000   0.001   0.001   0.000
  0.006  -0.005 -23.537   0.005  -0.008   7.815  -0.003   0.006
  0.008   0.009   0.005 -23.441  -0.007  -0.003   7.750   0.004
 -0.000  -0.000  -0.008  -0.007 -23.443   0.006   0.004   7.752
 -0.000   0.001   7.815  -0.003   0.006   6.267   0.001  -0.001
 -0.013   0.001  -0.003   7.750   0.004   0.001   6.290  -0.001
  0.000   0.000   0.006   0.004   7.752  -0.001  -0.001   6.286
 -0.005  -0.003   0.002   0.001   0.002  -0.001  -0.000  -0.000
  0.003   0.002   0.013   0.001   0.001  -0.007   0.001  -0.000
  0.013   0.012   0.003   0.022  -0.000  -0.000  -0.013  -0.000
 -0.004  -0.002   0.001  -0.001  -0.002  -0.000   0.000  -0.003
  0.026   0.018   0.005  -0.007  -0.003  -0.002   0.002   0.002
 -0.006  -0.004   0.002   0.001   0.002  -0.001  -0.000   0.000
  0.004   0.002   0.015   0.001   0.001  -0.009   0.001  -0.000
  0.016   0.015   0.003   0.027  -0.000  -0.001  -0.016  -0.000
 -0.005  -0.002   0.001  -0.001  -0.002  -0.000   0.001  -0.004
  0.032   0.021   0.006  -0.009  -0.003  -0.002   0.002   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.140  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000  -0.001  -0.002   0.032  -0.001   0.024   0.002   0.001  -0.028
 -0.140   1.537  -0.001  -0.004  -0.000   0.065  -0.052   0.005  -0.055  -0.048   0.468  -0.026   0.372   0.038   0.043  -0.308
 -0.000  -0.001   1.962  -0.000   0.000  -0.086  -0.000   0.000  -0.006  -0.034  -0.023  -0.001  -0.037   0.005   0.030   0.021
 -0.000  -0.004  -0.000   1.962   0.000  -0.000  -0.080   0.000  -0.001  -0.002  -0.057   0.002   0.039   0.001   0.002   0.048
 -0.000  -0.000   0.000   0.000   1.961   0.000   0.000  -0.084   0.001  -0.001   0.001   0.045   0.007  -0.002   0.000  -0.001
 -0.000   0.065  -0.086  -0.000   0.000   0.164  -0.001  -0.003  -0.027  -0.218  -0.148   0.004  -0.235   0.019   0.151   0.102
 -0.001  -0.052  -0.000  -0.080   0.000  -0.001   0.248  -0.002   0.001   0.001  -0.264   0.021   0.198  -0.001  -0.005   0.175
 -0.000   0.005   0.000   0.000  -0.084  -0.003  -0.002   0.220   0.031   0.003   0.002   0.288   0.040  -0.022  -0.002  -0.001
 -0.001  -0.055  -0.006  -0.001   0.001  -0.027   0.001   0.031   2.342   0.041   0.124  -0.025   0.143  -1.361  -0.031  -0.084
 -0.002  -0.048  -0.034  -0.002  -0.001  -0.218   0.001   0.003   0.041   3.062   0.453  -0.030   0.421  -0.031  -1.914  -0.313
  0.032   0.468  -0.023  -0.057   0.001  -0.148  -0.264   0.002   0.124   0.453  10.133  -0.073  -0.666  -0.085  -0.313  -6.636
 -0.001  -0.026  -0.001   0.002   0.045   0.004   0.021   0.288  -0.025  -0.030  -0.073   3.750  -0.091   0.019   0.022   0.053
  0.024   0.372  -0.037   0.039   0.007  -0.235   0.198   0.040   0.143   0.421  -0.666  -0.091   8.457  -0.096  -0.303   0.446
  0.002   0.038   0.005   0.001  -0.002   0.019  -0.001  -0.022  -1.361  -0.031  -0.085   0.019  -0.096   0.795   0.024   0.058
  0.001   0.043   0.030   0.002   0.000   0.151  -0.005  -0.002  -0.031  -1.914  -0.313   0.022  -0.303   0.024   1.206   0.216
 -0.028  -0.308   0.021   0.048  -0.001   0.102   0.175  -0.001  -0.084  -0.313  -6.636   0.053   0.446   0.058   0.216   4.403
  0.001   0.017   0.000  -0.002  -0.042  -0.003  -0.013  -0.191   0.019   0.022   0.054  -2.332   0.060  -0.013  -0.016  -0.039
 -0.023  -0.235   0.033  -0.034  -0.006   0.163  -0.142  -0.029  -0.096  -0.303   0.447   0.059  -5.518   0.065   0.217  -0.302
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
 -0.000  -0.003   0.000   0.000   0.000  -0.003   0.001   0.000   0.008   0.007  -0.012   0.000  -0.014  -0.007  -0.007   0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001   0.000   0.001   0.001   0.000  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000   0.000  -0.000  -0.000  -0.002  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.003  -0.000  -0.000  -0.000   0.003  -0.000   0.000  -0.009  -0.010   0.012  -0.001   0.015   0.007   0.008  -0.007
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002   0.001   0.000   0.001   0.000   0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001   0.001   0.002  -0.000   0.001  -0.001
 -0.000   0.008  -0.001   0.000   0.001  -0.009   0.001   0.001   0.004   0.020  -0.030  -0.000  -0.042  -0.011  -0.017   0.020
 -0.000   0.007   0.000   0.002   0.000  -0.010   0.002   0.000   0.020   0.014  -0.036   0.000  -0.049  -0.017  -0.018   0.024
 -0.000  -0.012   0.001   0.000   0.000   0.012   0.001   0.001  -0.030  -0.036   0.035  -0.005   0.044   0.020   0.024  -0.024
 -0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.001  -0.000   0.000  -0.005  -0.003  -0.008  -0.001  -0.003   0.003
  0.001  -0.014   0.001  -0.000   0.000   0.015   0.001   0.002  -0.042  -0.049   0.044  -0.008   0.067   0.029   0.037  -0.029
  0.000  -0.007   0.001  -0.000  -0.001   0.007   0.000  -0.000  -0.011  -0.017   0.020  -0.001   0.029   0.012   0.013  -0.013
  0.000  -0.007   0.000  -0.002  -0.000   0.008   0.000   0.001  -0.017  -0.018   0.024  -0.003   0.037   0.013   0.017  -0.016
  0.000   0.009  -0.001  -0.000  -0.000  -0.007  -0.001  -0.001   0.020   0.024  -0.024   0.003  -0.029  -0.013  -0.016   0.016
  0.000  -0.001  -0.000  -0.000  -0.000   0.001  -0.000  -0.000  -0.001  -0.003   0.003  -0.001   0.007   0.002   0.003  -0.002
 -0.000   0.013  -0.002   0.000  -0.000  -0.011  -0.001  -0.002   0.029   0.036  -0.029   0.007  -0.049  -0.020  -0.026   0.019


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.316   1.628  10.171
    2        2.244   6.324   1.726  10.293
    3        2.248   6.309   1.759  10.316
    4        2.228   6.314   1.598  10.141
    5        2.226   6.306   1.616  10.148
    6        2.232   6.319   1.708  10.259
    7        2.235   6.327   1.639  10.201
    8        2.229   6.317   1.628  10.174
    9        2.250   6.339   1.758  10.347
   10        2.234   6.307   1.663  10.205
   11        2.217   6.291   1.599  10.106
   12        2.235   6.324   1.650  10.208
   13        2.224   6.298   1.607  10.128
   14        2.230   6.317   1.639  10.186
   15        2.225   6.312   1.611  10.149
   16        2.230   6.315   1.630  10.175
   17        2.231   6.320   1.642  10.193
   18        2.227   6.309   1.642  10.178
   19        2.226   6.311   1.620  10.157
   20        2.226   6.305   1.616  10.146
   21        2.235   6.330   1.641  10.206
   22        2.229   6.315   1.625  10.168
   23        2.228   6.314   1.626  10.168
   24        2.228   6.315   1.633  10.176
   25        2.231   6.323   1.625  10.179
   26        2.231   6.314   1.650  10.194
   27        2.240   6.327   1.712  10.280
   28        2.230   6.319   1.628  10.177
   29        2.234   6.325   1.643  10.202
   30        2.225   6.299   1.648  10.172
   31        2.224   6.306   1.603  10.133
   32        2.231   6.321   1.627  10.178
   33        2.230   6.309   1.664  10.204
   34        2.229   6.317   1.627  10.173
   35        2.230   6.314   1.645  10.188
   36        1.592   3.531   0.000   5.123
   37        1.579   3.531   0.000   5.110
   38        1.574   3.532   0.000   5.105
   39        1.577   3.559   0.000   5.136
   40        1.574   3.536   0.000   5.109
   41        1.576   3.534   0.000   5.110
   42        1.576   3.551   0.000   5.127
   43        1.577   3.550   0.000   5.126
   44        1.578   3.560   0.000   5.138
   45        1.594   3.271   0.000   4.865
   46        1.600   3.302   0.000   4.902
   47        1.581   3.567   0.000   5.148
   48        1.575   3.542   0.000   5.117
   49        1.575   3.537   0.000   5.112
   50        1.576   3.533   0.000   5.110
   51        1.579   3.559   0.000   5.138
   52        1.576   3.541   0.000   5.117
   53        1.578   3.551   0.000   5.129
   54        1.594   3.537   0.000   5.131
   55        1.577   3.551   0.000   5.129
   56        1.579   3.557   0.000   5.137
   57        1.576   3.529   0.000   5.105
   58        1.577   3.549   0.000   5.126
   59        1.575   3.534   0.000   5.109
   60        1.578   3.526   0.000   5.104
   61        1.575   3.539   0.000   5.114
   62        1.577   3.555   0.000   5.132
   63        1.593   3.277   0.000   4.871
   64        1.575   3.544   0.000   5.120
   65        1.575   3.542   0.000   5.116
   66        1.584   3.564   0.000   5.148
   67        1.575   3.541   0.000   5.116
   68        1.578   3.560   0.000   5.138
   69        1.595   3.473   0.000   5.068
   70        1.577   3.545   0.000   5.122
   71        1.575   3.530   0.000   5.105
   72        1.578   3.536   0.000   5.113
   73        1.577   3.545   0.000   5.122
   74        1.577   3.550   0.000   5.127
   75        1.575   3.538   0.000   5.113
   76        1.576   3.548   0.000   5.124
   77        1.579   3.556   0.000   5.135
   78        1.576   3.545   0.000   5.121
   79        1.577   3.554   0.000   5.132
   80        1.578   3.551   0.000   5.128
   81        1.579   3.574   0.000   5.153
   82        1.574   3.534   0.000   5.108
   83        1.577   3.550   0.000   5.127
   84        1.577   3.559   0.000   5.137
   85        1.578   3.548   0.000   5.126
   86        1.576   3.542   0.000   5.118
   87        1.578   3.553   0.000   5.131
   88        1.577   3.540   0.000   5.117
   89        1.577   3.529   0.000   5.107
   90        1.577   3.547   0.000   5.124
   91        1.577   3.556   0.000   5.133
   92        1.578   3.547   0.000   5.124
   93        1.576   3.552   0.000   5.128
   94        1.575   3.530   0.000   5.104
   95        1.577   3.544   0.000   5.121
   96        1.578   3.557   0.000   5.135
   97        1.576   3.558   0.000   5.135
   98        1.575   3.536   0.000   5.111
   99        1.580   3.564   0.000   5.144
  100        1.577   3.547   0.000   5.124
  101        1.573   3.531   0.000   5.104
  102        1.577   3.550   0.000   5.126
  103        1.577   3.541   0.000   5.119
  104        1.577   3.555   0.000   5.133
  105        1.577   3.547   0.000   5.124
  106        1.577   3.543   0.000   5.120
  107        1.578   3.563   0.000   5.141
--------------------------------------------------
tot        191.719 475.490  57.575 724.784



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.002  -0.009  -0.007
    2        0.000  -0.000   0.002   0.002
    3       -0.000  -0.001  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.001   0.001
    6       -0.000  -0.000  -0.003  -0.003
    7       -0.000  -0.000  -0.000  -0.001
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.000  -0.006  -0.006
   10       -0.001  -0.000  -0.040  -0.042
   11        0.000   0.001  -0.001   0.000
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17        0.000   0.000  -0.000  -0.000
   18        0.000  -0.000   0.000   0.000
   19       -0.000   0.000  -0.001  -0.001
   20        0.000  -0.000   0.000   0.000
   21       -0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.001  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.001   0.003   0.004
   28       -0.000  -0.000  -0.000  -0.000
   29        0.000  -0.000   0.000   0.000
   30       -0.000   0.000   0.000   0.000
   31       -0.000   0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.002
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000   0.000  -0.000
   36        0.001   0.039   0.000   0.040
   37        0.001   0.032   0.000   0.033
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.000   0.000   0.000
   44        0.000   0.000   0.000   0.000
   45       -0.009  -0.376   0.000  -0.385
   46        0.014   0.568   0.000   0.582
   47        0.000   0.005   0.000   0.005
   48       -0.000  -0.003   0.000  -0.003
   49       -0.000   0.000   0.000   0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000   0.000
   53        0.000   0.001   0.000   0.001
   54       -0.000  -0.005   0.000  -0.005
   55        0.000   0.002   0.000   0.002
   56        0.000   0.002   0.000   0.002
   57        0.000   0.001   0.000   0.001
   58        0.000   0.000   0.000   0.000
   59        0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.002  -0.224   0.000  -0.226
   64        0.000   0.002   0.000   0.002
   65       -0.000  -0.004   0.000  -0.004
   66       -0.000  -0.001   0.000  -0.002
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69       -0.002  -0.012   0.000  -0.014
   70        0.000   0.013   0.000   0.014
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75        0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.001   0.000   0.001
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82       -0.000  -0.000   0.000  -0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85       -0.000   0.000   0.000   0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000   0.000   0.000   0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.000   0.000  -0.000
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.001   0.000   0.001
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.006   0.000   0.006
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.001   0.000   0.001
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.003   0.052  -0.054   0.001
 
    CHARGE:  cpu time    0.1180: real time    0.1189
    FORLOC:  cpu time    0.0334: real time    0.0335
    FORHF :  cpu time  114.3364: real time  116.4645
    FORNL :  cpu time    0.8274: real time    0.8487
    STRESS:  cpu time    2.3631: real time    2.4339
    FORCOR:  cpu time    0.3446: real time    0.3453
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21351.26262-21544.16440-15287.89486    72.32307   441.85645   213.05273
  Hartree  7308.78112  7210.48740 11301.60650    17.80290   258.38529   150.71955
  E(xc)   -3308.63834 -3309.03190 -3308.01837     0.22391     0.45926     0.10637
  Local    -249.61773    54.13113-10256.52780   -78.58435  -693.29075  -357.60673
  n-local -1033.39911 -1025.25762 -1028.00332     0.16941    -5.14153     1.92112
  augment  2314.66173  2308.66623  2306.74193    -1.50102     1.80990    -1.29643
  Kinetic 15822.64990 15798.98529 15771.67684   -13.82403    -0.27432    -9.02968
  Fock    -2682.24765 -2677.32565 -2677.70689     0.60207    -2.31010     0.79690
  -------------------------------------------------------------------------------------
  Total      -9.82947   -14.26629    -8.88273    -2.78804     1.49420    -1.33617
  in kB     -12.82636   -18.61591   -11.59097    -3.63808     1.94976    -1.74356
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.164E+02 0.169E+03 0.826E+01   0.165E+02 -.168E+03 -.765E+01   0.657E-01 0.701E+00 -.984E+00   0.133E-01 0.496E-01 0.419E-02
   -.275E+02 -.233E+03 0.659E+02   0.272E+02 0.229E+03 -.657E+02   -.496E+00 -.189E+01 0.477E-01   0.801E-02 0.127E-01 -.242E-02
   0.225E+03 -.295E+01 0.606E+01   -.221E+03 0.362E+01 -.549E+01   0.215E+01 0.366E+00 0.167E+01   -.142E-01 -.177E-02 0.240E-02
   0.212E+02 0.345E+02 0.176E+02   -.211E+02 -.345E+02 -.177E+02   -.145E+00 -.439E+00 -.163E+00   0.300E-02 0.342E-02 0.302E-02
   0.651E+02 -.853E+02 -.814E+01   -.647E+02 0.838E+02 0.729E+01   0.178E+00 -.107E+01 -.202E+00   -.609E-02 -.357E-02 0.273E-02
   -.434E+02 -.269E+02 -.923E+01   0.462E+02 0.271E+02 0.102E+02   0.236E+01 -.388E+00 0.401E+00   -.128E-01 -.124E-01 -.936E-03
   -.213E+02 0.598E+02 -.180E+02   0.215E+02 -.599E+02 0.170E+02   -.221E+00 0.657E+00 -.374E+00   -.139E-01 0.215E-01 0.306E-02
   -.412E+02 -.252E+02 -.109E+02   0.410E+02 0.249E+02 0.119E+02   -.766E+00 -.228E+00 -.343E+00   -.230E-02 -.118E-01 -.537E-02
   -.168E+02 0.318E+02 -.291E+03   0.167E+02 -.308E+02 0.289E+03   -.459E+00 0.189E+01 -.180E+01   0.100E-01 -.152E-01 0.192E-01
   -.269E+02 -.174E+02 -.168E+03   0.266E+02 0.139E+02 0.168E+03   -.204E+00 -.200E+01 0.779E+00   0.154E-01 -.175E-02 -.430E-01
   -.109E+02 0.349E+01 -.206E+01   0.103E+02 -.365E+01 -.176E+00   0.195E+00 -.506E+00 -.401E+00   0.276E-02 0.141E-01 -.491E-02
   0.825E+02 0.480E+00 -.232E+02   -.819E+02 -.101E+01 0.239E+02   0.230E+00 0.111E+01 0.892E+00   -.871E-02 -.123E-02 0.651E-02
   0.343E+02 -.180E+02 -.971E+02   -.342E+02 0.180E+02 0.965E+02   -.679E+00 -.149E+00 -.107E+01   0.910E-03 0.322E-02 -.170E-02
   0.290E+02 0.617E+01 -.482E+02   -.286E+02 -.580E+01 0.486E+02   -.116E+00 0.752E+00 -.718E+00   -.612E-03 -.150E-02 -.672E-02
   -.455E+02 -.143E+02 -.208E+02   0.454E+02 0.152E+02 0.207E+02   0.394E+00 -.189E+00 0.460E+00   0.841E-03 -.163E-01 -.177E-02
   0.170E+00 -.218E+02 -.570E+01   0.293E+00 0.217E+02 0.693E+01   0.562E+00 -.724E+00 0.773E+00   -.147E-01 0.672E-02 -.104E-01
   -.209E+02 0.329E+01 -.373E+02   0.213E+02 -.486E+01 0.373E+02   0.560E+00 0.176E+00 -.699E+00   -.291E-03 0.831E-02 -.513E-02
   0.346E+01 -.235E-01 0.363E+02   -.195E+01 -.573E+00 -.357E+02   0.336E+00 -.317E+00 0.630E+00   -.518E-03 -.365E-02 -.164E-02
   -.240E+00 -.118E+02 0.851E+00   -.761E+00 0.130E+02 -.108E+01   -.476E+00 -.408E+00 0.235E+00   0.114E-01 0.552E-02 -.720E-03
   0.465E+02 -.996E+01 -.418E+02   -.473E+02 0.938E+01 0.407E+02   0.433E+00 -.749E+00 -.641E+00   0.386E-02 -.116E-02 0.386E-02
   0.416E+02 -.633E+01 0.249E+02   -.411E+02 0.630E+01 -.248E+02   0.490E-01 -.232E+00 0.352E+00   -.286E-02 -.923E-02 -.100E-02
   0.333E+02 -.988E+01 0.665E+01   -.324E+02 0.972E+01 -.637E+01   0.841E+00 -.735E+00 0.420E+00   -.833E-02 0.126E-01 -.540E-02
   0.296E+01 -.388E+02 0.311E+01   -.340E+01 0.380E+02 -.214E+01   -.596E-01 -.126E+01 0.791E-01   -.336E-02 -.677E-02 -.239E-02
   -.470E+02 0.157E+02 0.909E+01   0.446E+02 -.154E+02 -.106E+02   -.215E+00 0.111E+01 -.247E+00   0.298E-02 -.126E-01 0.517E-02
   -.168E+02 -.340E+01 -.221E+02   0.168E+02 0.346E+01 0.220E+02   0.333E+00 0.517E+00 -.173E+00   -.152E-02 0.964E-02 -.271E-02
   -.776E+02 -.847E+01 -.529E+02   0.781E+02 0.863E+01 0.524E+02   -.686E+00 0.126E+01 -.123E+01   -.419E-02 0.170E-02 0.378E-02
   -.175E+02 0.521E+01 0.284E+03   0.160E+02 -.581E+01 -.280E+03   -.179E+01 0.294E+00 0.122E+01   0.128E-01 -.131E-01 -.190E-01
   0.169E+02 0.604E+02 0.246E+02   -.171E+02 -.605E+02 -.246E+02   0.812E+00 0.219E+00 -.186E+00   0.153E-01 0.876E-02 0.744E-02
   0.438E+02 -.271E+02 0.402E+02   -.431E+02 0.277E+02 -.400E+02   0.106E+01 0.767E+00 0.349E+00   0.542E-02 0.289E-02 -.442E-02
   0.100E+03 0.208E+02 0.291E+02   -.964E+02 -.210E+02 -.283E+02   0.174E+01 0.638E+00 -.398E-02   -.175E-01 0.384E-02 0.624E-03
   0.306E+02 0.426E+02 0.407E+02   -.300E+02 -.431E+02 -.410E+02   0.803E+00 0.413E+00 0.365E+00   -.466E-02 0.990E-02 0.984E-02
   0.318E+02 -.281E+02 0.202E+02   -.316E+02 0.291E+02 -.208E+02   0.501E+00 0.149E-01 0.491E+00   -.686E-02 -.109E-01 0.368E-02
   -.312E+02 -.173E+01 0.134E+03   0.324E+02 0.119E+01 -.136E+03   0.235E+01 0.269E+00 -.864E+00   0.579E-02 -.928E-02 0.988E-02
   -.136E+02 0.716E+00 0.364E+02   0.138E+02 -.173E+01 -.369E+02   0.508E+00 -.617E+00 0.289E+00   -.970E-02 0.152E-01 0.109E-01
   -.351E+02 -.219E+02 0.163E+01   0.347E+02 0.232E+02 -.194E+01   0.347E+00 0.664E+00 -.605E+00   0.359E-02 -.770E-02 -.621E-03
   0.218E+02 -.140E+02 -.100E+03   -.242E+02 0.154E+02 0.101E+03   0.215E+01 -.339E+00 -.640E+00   0.866E-02 -.127E-01 0.507E-04
   -.164E+02 0.726E+02 0.130E+03   0.174E+02 -.779E+02 -.141E+03   -.103E+01 0.521E+01 0.849E+01   0.738E-02 0.150E-01 -.140E-01
   -.160E+02 -.323E+02 0.689E+02   0.168E+02 0.308E+02 -.769E+02   -.692E+00 0.137E+01 0.759E+01   0.265E-02 0.929E-03 -.307E-02
   0.349E+02 -.314E+02 0.413E+02   -.346E+02 0.336E+02 -.464E+02   -.353E+00 -.162E+01 0.447E+01   -.501E-02 -.737E-03 0.288E-02
   0.359E+02 0.127E+02 0.829E+02   -.369E+02 -.112E+02 -.897E+02   0.855E+00 -.175E+01 0.609E+01   0.554E-03 0.182E-02 -.367E-02
   0.394E+02 -.467E+02 0.825E+02   -.409E+02 0.511E+02 -.893E+02   0.143E+01 -.393E+01 0.624E+01   -.387E-02 -.773E-03 0.187E-02
   0.947E+00 0.154E+02 0.822E+02   -.321E+01 -.173E+02 -.905E+02   0.200E+01 0.120E+01 0.715E+01   -.476E-02 -.439E-02 -.421E-02
   0.385E+01 0.331E+02 0.976E+02   -.571E+01 -.354E+02 -.105E+03   0.174E+01 0.212E+01 0.594E+01   -.440E-02 0.914E-02 -.204E-02
   0.994E+01 -.175E+02 0.956E+02   -.124E+02 0.187E+02 -.103E+03   0.221E+01 -.542E+00 0.659E+01   0.123E-02 -.454E-02 -.191E-02
   0.103E+03 0.536E+02 -.151E+02   -.129E+03 -.759E+02 0.146E+02   0.248E+02 0.208E+02 0.476E+00   0.823E-02 -.122E-01 0.369E-02
   -.134E+02 0.146E+03 -.180E+03   0.718E+01 -.154E+03 0.194E+03   0.550E+01 0.788E+01 -.120E+02   -.791E-03 -.978E-02 0.900E-02
   0.200E+02 0.362E+02 -.665E+02   -.230E+02 -.409E+02 0.714E+02   0.274E+01 0.317E+01 -.452E+01   0.172E-02 0.907E-02 -.121E-02
   0.335E+02 -.807E+01 -.142E+03   -.301E+02 0.597E+01 0.151E+03   -.365E+01 0.212E+01 -.744E+01   -.256E-02 0.239E-02 -.210E-02
   0.803E+02 0.390E+02 -.717E+02   -.836E+02 -.390E+02 0.760E+02   0.293E+01 -.337E+00 -.424E+01   -.194E-03 -.252E-02 0.558E-02
   -.244E+02 0.287E+02 -.687E+02   0.287E+02 -.315E+02 0.739E+02   -.416E+01 0.232E+01 -.513E+01   0.805E-03 0.119E-02 0.407E-02
   -.359E+02 -.237E+02 -.119E+03   0.376E+02 0.245E+02 0.128E+03   -.195E+01 -.973E+00 -.838E+01   -.123E-02 -.927E-02 -.139E-02
   -.661E+02 0.112E+02 -.127E+03   0.713E+02 -.102E+02 0.136E+03   -.515E+01 -.119E+01 -.768E+01   -.907E-02 0.493E-02 -.308E-02
   -.179E+02 -.187E+01 -.796E+02   0.182E+02 0.198E+01 0.853E+02   -.904E-01 0.219E+00 -.535E+01   -.324E-02 0.784E-02 0.171E-02
   -.135E+02 -.314E+02 0.110E+03   0.136E+02 0.351E+02 -.115E+03   0.460E-01 -.361E+01 0.404E+01   0.606E-02 -.113E-01 -.325E-02
   -.226E+02 0.257E+02 -.727E+02   0.246E+02 -.248E+02 0.795E+02   -.186E+01 -.106E+01 -.596E+01   0.381E-02 0.106E-01 0.518E-02
   -.376E+02 -.496E+02 -.102E+03   0.410E+02 0.516E+02 0.112E+03   -.263E+01 -.193E+01 -.777E+01   0.247E-02 0.307E-02 -.550E-02
   0.439E+02 0.188E+01 -.895E+02   -.438E+02 -.172E+01 0.101E+03   -.925E-01 -.162E+00 -.109E+02   -.252E-02 0.952E-03 0.862E-03
   -.271E+02 0.266E+02 -.782E+02   0.308E+02 -.273E+02 0.847E+02   -.257E+01 0.682E+00 -.565E+01   0.297E-02 0.201E-02 0.431E-02
   -.196E+02 -.119E+02 -.756E+02   0.233E+02 0.104E+02 0.820E+02   -.324E+01 0.147E+01 -.606E+01   -.285E-02 -.379E-02 0.342E-02
   -.761E+02 0.123E+01 -.752E+02   0.831E+02 -.193E+01 0.812E+02   -.620E+01 0.749E+00 -.497E+01   -.552E-02 -.133E-02 -.475E-03
   -.253E+02 0.128E+02 -.806E+02   0.279E+02 -.137E+02 0.868E+02   -.267E+01 0.981E+00 -.541E+01   -.606E-02 0.678E-02 0.769E-02
   -.193E+02 0.125E+02 -.728E+02   0.202E+02 -.147E+02 0.787E+02   -.925E+00 0.203E+01 -.538E+01   -.976E-03 -.739E-02 0.654E-04
   -.715E+02 -.115E+03 0.446E+02   0.924E+02 0.142E+03 -.465E+02   -.199E+02 -.253E+02 0.159E+01   0.114E-01 -.224E-01 -.515E-02
   0.119E+02 0.353E+02 0.115E+03   -.115E+02 -.352E+02 -.122E+03   -.512E+00 0.488E-01 0.624E+01   0.743E-02 0.790E-02 0.158E-02
   0.189E+02 -.119E+02 0.112E+03   -.197E+02 0.782E+01 -.120E+03   0.909E+00 0.433E+01 0.656E+01   -.149E-02 -.102E-03 -.116E-02
   -.421E+02 -.220E+02 0.785E+02   0.509E+02 0.229E+02 -.831E+02   -.861E+01 -.727E+00 0.375E+01   -.117E-01 -.249E-02 0.609E-03
   0.276E+02 0.344E+02 0.923E+02   -.292E+02 -.344E+02 -.991E+02   0.915E+00 -.329E+00 0.655E+01   -.237E-02 0.804E-02 0.341E-02
   0.162E+02 -.411E+02 0.721E+02   -.174E+02 0.440E+02 -.760E+02   0.156E+01 -.266E+01 0.319E+01   -.199E-02 -.491E-02 -.114E-02
   -.258E+03 0.382E+02 0.152E+03   0.277E+03 -.421E+02 -.163E+03   -.169E+02 0.373E+01 0.104E+02   -.107E-02 -.145E-01 0.431E-02
   -.244E+02 0.348E+02 0.979E+02   0.241E+02 -.351E+02 -.104E+03   0.110E+01 0.188E+00 0.522E+01   -.641E-02 0.186E-01 0.477E-02
   -.213E+01 -.810E+02 0.133E+03   -.129E+01 0.849E+02 -.142E+03   0.273E+01 -.345E+01 0.817E+01   0.477E-02 -.347E-02 -.209E-03
   0.155E+02 -.303E+02 0.115E+03   -.173E+02 0.312E+02 -.121E+03   0.175E+01 -.113E+01 0.561E+01   -.337E-04 0.105E-02 -.957E-02
   0.104E+02 -.460E+01 0.149E+03   -.129E+02 0.617E+01 -.157E+03   0.279E+01 -.618E+00 0.698E+01   0.764E-02 -.353E-02 0.847E-03
   0.216E+02 -.145E+02 0.112E+03   -.225E+02 0.163E+02 -.121E+03   0.676E+00 -.178E+01 0.782E+01   0.583E-02 -.105E-02 0.143E-02
   0.271E+02 -.322E+02 0.114E+03   -.274E+02 0.338E+02 -.122E+03   0.826E-01 -.124E+01 0.661E+01   -.586E-02 -.497E-02 -.426E-03
   0.200E+02 -.110E+02 0.108E+03   -.202E+02 0.131E+02 -.115E+03   0.125E-01 -.163E+01 0.584E+01   -.676E-02 0.348E-02 0.272E-02
   0.928E+01 0.934E+00 0.105E+03   -.921E+01 -.425E+00 -.113E+03   -.202E+00 -.761E+00 0.738E+01   -.132E-02 -.272E-02 0.171E-02
   -.157E+02 -.461E+02 0.127E+03   0.142E+02 0.501E+02 -.134E+03   0.155E+01 -.346E+01 0.628E+01   0.299E-02 -.946E-02 0.108E-02
   0.176E+02 0.426E+02 0.138E+03   -.214E+02 -.447E+02 -.146E+03   0.354E+01 0.140E+01 0.651E+01   -.575E-02 0.657E-02 0.978E-02
   -.533E+02 -.457E+01 0.119E+03   0.583E+02 0.474E+01 -.128E+03   -.481E+01 -.471E+00 0.809E+01   -.104E-02 0.591E-02 0.235E-03
   -.332E+02 0.633E+01 -.838E+02   0.355E+02 -.681E+01 0.912E+02   -.203E+01 0.679E+00 -.575E+01   0.359E-02 -.449E-02 -.279E-02
   0.347E+01 0.321E+02 -.113E+03   -.236E+01 -.348E+02 0.120E+03   -.109E+01 0.250E+01 -.696E+01   0.572E-02 0.387E-02 0.181E-02
   0.175E+02 0.241E+02 -.109E+03   -.176E+02 -.278E+02 0.117E+03   0.305E-02 0.322E+01 -.656E+01   0.180E-02 -.116E-02 -.885E-03
   0.316E+02 0.328E+01 -.757E+02   -.323E+02 -.471E+01 0.823E+02   0.455E+00 0.180E+01 -.593E+01   -.486E-02 0.130E-02 -.101E-02
   0.418E+02 0.567E+02 -.930E+02   -.459E+02 -.614E+02 0.100E+03   0.389E+01 0.382E+01 -.648E+01   -.397E-02 0.758E-02 0.434E-03
   -.242E+02 0.278E+02 -.111E+03   0.281E+02 -.305E+02 0.120E+03   -.377E+01 0.156E+01 -.817E+01   0.486E-03 -.470E-02 0.820E-03
   0.401E+01 -.235E+02 -.629E+02   -.548E+01 0.263E+02 0.676E+02   0.145E+01 -.231E+01 -.384E+01   0.186E-03 -.262E-02 0.159E-02
   -.231E+02 -.183E+02 -.123E+03   0.233E+02 0.210E+02 0.133E+03   -.204E+00 -.220E+01 -.898E+01   -.341E-02 0.630E-02 0.584E-02
   0.304E+02 -.403E+02 -.747E+02   -.367E+02 0.445E+02 0.796E+02   0.615E+01 -.333E+01 -.445E+01   -.309E-02 -.372E-02 0.341E-02
   0.221E+02 -.201E+02 -.156E+03   -.228E+02 0.221E+02 0.165E+03   0.523E+00 -.206E+01 -.842E+01   -.451E-03 -.786E-03 0.826E-02
   0.334E+02 0.447E+01 -.145E+03   -.355E+02 -.512E+01 0.151E+03   0.212E+01 0.719E+00 -.526E+01   0.958E-02 0.265E-03 -.518E-02
   0.234E+02 -.160E+02 -.912E+02   -.239E+02 0.184E+02 0.971E+02   0.211E+00 -.233E+01 -.537E+01   0.387E-03 0.343E-02 -.953E-03
   -.373E+01 0.826E+01 -.112E+03   0.509E+01 -.961E+01 0.120E+03   -.894E+00 0.123E+01 -.720E+01   -.285E-03 -.455E-02 0.825E-03
   0.209E+02 -.204E+02 -.137E+03   -.218E+02 0.225E+02 0.147E+03   0.368E+00 -.192E+01 -.866E+01   -.467E-02 0.426E-02 -.251E-02
   -.981E+01 0.180E+02 -.120E+03   0.114E+02 -.201E+02 0.129E+03   -.881E+00 0.217E+01 -.840E+01   -.104E-02 -.829E-03 -.298E-02
   -.281E+02 0.324E+02 -.147E+03   0.281E+02 -.359E+02 0.155E+03   -.570E+00 0.316E+01 -.634E+01   0.112E-02 -.104E-01 0.405E-03
   -.422E+02 -.124E+02 -.121E+03   0.435E+02 0.125E+02 0.127E+03   -.852E+00 0.239E+00 -.493E+01   -.405E-02 0.233E-02 -.133E-01
   -.353E+02 -.992E+00 -.854E+02   0.362E+02 0.621E+00 0.907E+02   -.502E+00 0.546E+00 -.483E+01   -.359E-02 0.412E-02 0.961E-03
   0.183E+01 0.505E+02 0.140E+03   -.248E+01 -.538E+02 -.153E+03   0.453E+00 0.298E+01 0.108E+02   0.298E-02 -.626E-02 0.191E-02
   -.320E+01 -.182E+02 0.505E+02   0.246E+01 0.172E+02 -.543E+02   0.773E+00 0.124E+01 0.299E+01   0.290E-02 0.291E-02 -.288E-02
   0.109E+02 0.570E+01 0.867E+02   -.120E+02 -.732E+01 -.942E+02   0.563E+00 0.170E+01 0.659E+01   0.442E-02 -.530E-03 0.228E-02
   0.939E+01 0.133E+02 0.912E+02   -.856E+01 -.150E+02 -.970E+02   -.804E+00 0.163E+01 0.509E+01   -.391E-02 -.270E-02 -.674E-04
   -.247E+01 0.564E+01 0.120E+03   0.381E+01 -.536E+01 -.130E+03   -.104E+01 -.335E+00 0.969E+01   0.143E-02 0.567E-02 -.714E-02
   0.397E+01 -.143E+02 0.102E+03   -.239E+01 0.146E+02 -.110E+03   -.160E+01 0.521E-01 0.747E+01   0.446E-02 -.490E-02 -.368E-02
   -.117E+02 -.461E+02 0.881E+02   0.114E+02 0.505E+02 -.951E+02   0.368E+00 -.417E+01 0.644E+01   0.113E-02 -.633E-02 0.258E-02
   -.237E+02 -.608E+01 0.788E+02   0.258E+02 0.616E+01 -.852E+02   -.188E+01 -.120E-01 0.581E+01   -.595E-02 0.602E-02 -.588E-02
   -.155E+01 0.496E+02 0.101E+03   0.116E+01 -.544E+02 -.109E+03   -.323E+00 0.447E+01 0.654E+01   -.185E-02 -.647E-03 -.226E-02
 -----------------------------------------------------------------------------------------------
   0.370E+02 -.246E+02 -.105E+02   0.169E-12 0.185E-12 0.112E-11   -.128E+02 0.159E+02 0.595E+01   -.310E-01 0.201E-01 -.250E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01664      5.68668      2.41762        -0.036639     -0.544963      0.951861
      0.01875      9.33587      2.40964         0.070519     -0.102348      0.013069
      3.98851      1.95737      2.41948         0.588874     -0.166172     -0.540972
      3.80718      5.66913      2.36469         0.156937      0.271131      0.074444
      3.81803      9.41136      2.41475        -0.089263     -0.285694     -0.390454
      7.64409      1.89461      2.35002         1.610597      0.326057      0.871708
      7.58171      5.73044      2.41899         0.124923     -0.667640     -0.227067
      7.47621      9.44455      2.35253         0.337440      0.036486      0.804956
     11.31365      0.00940      9.39519         0.216345      0.157722      0.493526
     11.28745      3.56490      0.06888        -0.211275     -0.902813     -0.551582
      0.05039      7.48804      0.02810        -0.291133      0.374186     -0.657333
      3.79006      0.12925      0.04320         0.110910     -0.935723     -0.211887
      3.68610      3.82386      9.47458         0.580974      0.372533      0.447336
      3.78559      7.63513     -0.06007         0.414164     -0.020622      1.032814
      7.57902     -0.02312      0.00951        -0.202628      0.567482     -0.365976
      7.58418      3.77091      0.02424        -0.213340      0.414038      0.185959
      7.60829      7.55484      9.54587        -0.025036     -1.051435      0.660891
      1.92680     11.28441      7.18864         0.734394     -0.360445     -0.261995
      1.83065      3.64768      7.13088        -0.404930      0.961156     -0.377489
      1.95913      7.47857      7.15180        -0.753256     -0.051055     -0.228236
      5.66921      0.00302      7.23502         0.191641     -0.065961     -0.337834
      5.69345      3.72384      7.22545         0.183158      0.291718     -0.032655
      5.73197      7.48754      7.19786        -0.199968      0.296709      0.438816
      9.41530      0.08632      7.15256        -1.053700     -0.210990     -0.503962
      9.45057      3.80462      7.16430        -0.058460     -0.026989     -0.052137
      9.45627      7.65380      7.13968         0.888912     -0.179650      0.698143
      1.73044      1.86804      4.73886        -0.493103     -0.302765      0.033222
      1.96493      5.64995      4.78460        -0.453172     -0.269983      0.189906
      1.97165      9.45476      4.78246        -0.210030      0.064073     -0.283984
      5.67625      1.93405      4.81624         0.903124     -0.450425      0.060769
      5.72904      5.69742      4.81314         0.068841     -0.473416     -0.565627
      5.76209      9.44720      4.89167        -0.247261      0.822251     -0.641697
      9.52273      1.96682      4.69850        -0.595024     -0.518515     -0.899151
      9.52210      5.70665      4.86405        -0.213697     -0.194342     -0.325138
      9.47278      9.51587      4.70226        -0.118001      0.191654      0.500564
     11.20543      1.77022     -0.01125         0.067750      1.092735      0.220447
      0.04975      5.61456      0.56413        -0.121390      0.627604     -0.933744
      0.06032      9.51760      0.49695         0.053115      0.000026      0.710428
      3.81128      1.95680      0.39357        -0.075196      0.302322      0.013915
      3.69888      5.70380      0.39879        -0.042132     -0.540420      0.107936
      3.73371      9.45432      0.41164         0.127392     -0.094416      0.306948
      7.50548      1.91428      0.37907         0.028366     -0.531318     -0.128580
      7.52736      5.70655      0.47739         0.126769      0.174528     -0.461138
      7.46105      9.38962      0.39299         0.039163      0.576759     -0.051569
      0.36077      0.57175      2.24131         2.674884      1.590602      0.008663
     -0.03198      3.58323      1.95418         0.062481      1.131026      0.115429
     11.25083      7.58750      2.06397         0.177547     -1.004050     -0.222753
      3.94182      0.04016      1.93341        -0.828436      0.317706      0.612299
      3.69341      3.80456      2.04839         0.069162     -0.431497     -0.556971
      3.97419      7.58325      2.05007        -0.419748     -0.099670     -0.638785
      7.59725     -0.00279      1.93482        -0.496528     -0.330326     -0.334720
      7.77992      3.81500      1.93634        -0.649811     -0.366307      0.171797
      7.57073      7.58067      2.06238         0.187815      0.369892     -0.406663
     11.28301      2.06594      4.55459         0.166292     -0.376769      0.330579
      0.04029      5.71109      4.40064        -0.058105     -0.263982     -0.034612
      0.00369      9.50482      4.30765         0.406780     -0.259917      0.482028
      3.64528      1.92626      4.24353         0.062841     -0.036446     -0.823122
      3.77618      5.64835      4.36835         0.746533      0.091381     -0.052726
      3.80846      9.39118      4.47960         0.043132      0.213300     -0.564857
      7.45674      1.91177      4.36897        -0.076392      0.147491      0.315739
      7.58948      5.70107      4.44238        -0.507686      0.274199      0.062050
      7.59563      9.37420      4.35804        -0.196047      0.044781     -0.228767
      1.27956      1.55513      2.43042        -1.964846     -2.216858     -0.088892
      1.90300      5.68850      2.79542        -0.200914      0.156201     -0.062861
      1.92934      9.26913      2.77715         0.285966      0.843813      0.193028
      5.71602      1.97510      2.78961        -1.041822      0.087332     -0.258357
      5.72213      5.67146      2.77905        -0.561739     -0.384626      0.689791
      5.65999      9.54133      2.87774         0.621018     -0.122124     -0.205940
      9.35811      1.71248      2.83106        -0.583130      0.381951      0.573086
      9.45044      5.70336      2.85306         0.920216     -0.054328      0.011238
      9.47821      9.59483      2.73980        -0.316217     -0.102774      0.080195
      1.81319     -0.00831      5.00707         0.264946     -0.402529      0.719198
      1.77785      3.73268      5.13843         0.672469      0.904262      0.441019
      1.91698      7.53375      5.22498        -0.173162     -0.293683      0.182762
      5.67152      0.00429      5.20144        -0.225337      0.164524      0.234198
      5.67163      3.78525      5.21496        -0.200254      0.182912      0.137448
      5.73582      7.57000      5.20171        -0.181489     -0.386085      0.490236
      9.42446      0.00154      5.19915         0.275808      0.026153      0.076908
      9.36217      3.86040      5.19916         0.309880     -0.513173     -0.038771
      9.65765      7.62681      5.25690        -0.511451     -0.369886     -0.214952
      1.91437      1.79398      6.62114        -0.007367      0.303313      0.858977
      1.96536      5.61056      6.78367        -0.130071      0.132138     -0.057732
      1.93573      9.45280      6.72145        -0.091403      0.022630      0.276823
      5.62892      1.87400      6.79684        -0.186567      0.649116     -0.221985
      5.56982      5.68755      6.78221         0.390954     -0.350008     -0.135878
      5.86928      9.47789      6.83968        -0.352824     -0.944298     -0.207120
      9.40841      1.89140      6.73531         0.189032      0.127838      0.306036
      9.48584      5.67490      6.84337         0.019401      0.184998     -0.599559
      9.19839      9.44570      6.81286         0.681191      0.372696     -0.208377
      1.92194      0.10665      9.15087        -0.078828     -0.333079     -0.541894
      1.83823      3.66834      9.10476         0.342258      0.185660      0.439566
      1.91003      7.62171      9.21272        -0.229450     -0.336688     -0.260789
      5.64716     11.31071      9.18857         0.357676      0.045940     -0.157646
      5.67144      3.85075      9.16999        -0.536833     -0.148633     -0.278944
      5.65096      7.49192      9.15616         0.650068      0.319219     -0.406063
      9.43250     11.19343      9.14661        -0.586291      0.080613      0.048678
      9.42047      3.74443      9.14730         0.313408      0.410735      0.038934
      9.48317      7.55804      9.24499         0.290095      0.267773     -0.182184
      0.01760     11.20751      7.55694        -0.138421      0.062912     -0.543202
     -0.00585      3.67149      7.55098         0.158878      0.385589     -0.290640
      0.06919      7.49557      7.65196        -0.470860      0.349328      0.077935
      3.78220     11.27876      7.57309        -0.105601      0.160536     -0.008580
      3.73410      3.73425      7.55533         0.154302     -0.089145      0.557436
      3.81457      7.56087      7.57020        -0.254638      0.298324      0.045907
      7.54300      0.18649      7.59702         0.191808     -0.376765      0.439238
      7.53797      3.77810      7.53564        -0.049519      0.073201      0.327872
      7.62687      7.39448      7.63822        -0.790730      0.260496     -0.298203
 -----------------------------------------------------------------------------------
    total drift:                               -0.029019     -0.096637      0.130937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.09169395 eV

  energy  without entropy=    -1172.09169395  energy(sigma->0) =    -1172.09169395
 
 d Force = 0.1025238E+00[-0.624E-02, 0.211E+00]  d Energy = 0.1017370E+00 0.787E-03
 d Force =-0.4848460E+01[-0.713E+01,-0.256E+01]  d Ewald  =-0.4850673E+01 0.221E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.9708: real time    3.0096


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0376: real time    0.0510
    FEWALD:  cpu time    0.0038: real time    0.0040

 real space projection operators:
  total allocation   :      26266.44 KBytes
  max/ min on nodes  :       2198.25       2180.08

    ORTHCH:  cpu time    0.3227: real time    0.3311
     LOOP+:  cpu time  683.4314: real time  692.8767


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3199
    SETDIJ:  cpu time    2.4397: real time    2.4517
     EDDAV:  cpu time   58.2695: real time   59.0250
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1205: real time    0.1206
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.1500: real time   61.9197

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.5426144E+01  (-0.3221222E+02)
 number of electron     852.0000012 magnetization      -0.0000004
 augmentation part      164.2102078 magnetization      -0.0176743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25875.74014956
  -exchange      EXHF   =      2654.42859890
  -V(xc)+E(xc)   XCENC  =      3212.61211432
  PAW double counting   =    103626.64992404  -102672.44410678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.23414356
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1166.66554307 eV

  energy without entropy =    -1166.66554307  energy(sigma->0) =    -1166.66554307
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3202
    SETDIJ:  cpu time    2.4433: real time    2.4519
     EDDAV:  cpu time   59.5126: real time   60.0175
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1174: real time    0.1174
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3944: real time   62.9093

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.6361487E+01  (-0.3106503E+01)
 number of electron     852.0000009 magnetization      -0.0000001
 augmentation part      164.1311732 magnetization      -0.0083088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25870.79636129
  -exchange      EXHF   =      2654.94155702
  -V(xc)+E(xc)   XCENC  =      3212.32906082
  PAW double counting   =    103702.81101734  -102748.73937955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.63514427
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02703034 eV

  energy without entropy =    -1173.02703034  energy(sigma->0) =    -1173.02703034
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3174
    SETDIJ:  cpu time    2.4465: real time    2.4469
     EDDAV:  cpu time   58.8230: real time   59.6920
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1169: real time    0.1169
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7055: real time   62.5754

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.4171373E+00  (-0.3182318E+00)
 number of electron     852.0000007 magnetization      -0.0000003
 augmentation part      164.1572191 magnetization      -0.0093429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25878.18643378
  -exchange      EXHF   =      2656.65783823
  -V(xc)+E(xc)   XCENC  =      3212.63834887
  PAW double counting   =    103738.89144747  -102784.52714612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13533.98044191
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.44416765 eV

  energy without entropy =    -1173.44416765  energy(sigma->0) =    -1173.44416765
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3181
    SETDIJ:  cpu time    2.4212: real time    2.4414
     EDDAV:  cpu time   60.1456: real time   60.9879
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1279: real time    0.1286
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   63.0172: real time   63.8810

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.2466711E-01  (-0.5115895E-01)
 number of electron     852.0000006 magnetization      -0.0000002
 augmentation part      164.1078447 magnetization      -0.0127221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25882.88558003
  -exchange      EXHF   =      2656.18719269
  -V(xc)+E(xc)   XCENC  =      3212.75541313
  PAW double counting   =    103741.87516545  -102787.47869159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.93521977
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.41950055 eV

  energy without entropy =    -1173.41950055  energy(sigma->0) =    -1173.41950055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3233: real time    0.3245
    SETDIJ:  cpu time    2.4490: real time    2.4732
     EDDAV:  cpu time   58.6016: real time   60.1336
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1198: real time    0.1215
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4960: real time   63.0550

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1912054E-01  (-0.1571305E-01)
 number of electron     852.0000005 magnetization      -0.0000002
 augmentation part      164.0807149 magnetization      -0.0139928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25885.19950546
  -exchange      EXHF   =      2655.83531301
  -V(xc)+E(xc)   XCENC  =      3212.76123984
  PAW double counting   =    103750.98123542  -102796.13466947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13526.70621292
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.40038001 eV

  energy without entropy =    -1173.40038001  energy(sigma->0) =    -1173.40038001
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3184
    SETDIJ:  cpu time    2.4361: real time    2.4455
     EDDAV:  cpu time   60.2478: real time   61.1338
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1217
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.1246: real time   64.0216

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1067386E-01  (-0.4371697E-02)
 number of electron     852.0000005 magnetization      -0.0000002
 augmentation part      164.0884514 magnetization      -0.0120602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.36100221
  -exchange      EXHF   =      2655.87129102
  -V(xc)+E(xc)   XCENC  =      3212.76826260
  PAW double counting   =    103764.32459476  -102809.11961822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.93545368
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.38970614 eV

  energy without entropy =    -1173.38970614  energy(sigma->0) =    -1173.38970614
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3248: real time    0.3254
    SETDIJ:  cpu time    2.4502: real time    2.4524
     EDDAV:  cpu time   58.1391: real time   59.4988
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1210
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0374: real time   62.4001

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2267448E-02  (-0.2321913E-02)
 number of electron     852.0000005 magnetization      -0.0000002
 augmentation part      164.0912135 magnetization      -0.0121154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.95770750
  -exchange      EXHF   =      2655.89953483
  -V(xc)+E(xc)   XCENC  =      3212.78109787
  PAW double counting   =    103769.33495761  -102814.01290130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.49463978
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.38743870 eV

  energy without entropy =    -1173.38743870  energy(sigma->0) =    -1173.38743870
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3225: real time    0.3266
    SETDIJ:  cpu time    2.4058: real time    2.4541
     EDDAV:  cpu time   59.5132: real time   60.2701
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1292: real time    0.1305
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3730: real time   63.1836

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3078640E-02  (-0.2741981E-02)
 number of electron     852.0000005 magnetization      -0.0000002
 augmentation part      164.0946643 magnetization      -0.0125642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25887.16158438
  -exchange      EXHF   =      2655.90068048
  -V(xc)+E(xc)   XCENC  =      3212.79123674
  PAW double counting   =    103771.41635043  -102816.07257259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.32684759
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39051734 eV

  energy without entropy =    -1173.39051734  energy(sigma->0) =    -1173.39051734
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3243: real time    0.3304
    SETDIJ:  cpu time    2.4236: real time    2.4490
     EDDAV:  cpu time   58.4325: real time   59.9260
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3036: real time   62.8305

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3883693E-02  (-0.2889725E-02)
 number of electron     852.0000005 magnetization      -0.0000002
 augmentation part      164.0974739 magnetization      -0.0127291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25887.13163113
  -exchange      EXHF   =      2655.92020000
  -V(xc)+E(xc)   XCENC  =      3212.80149548
  PAW double counting   =    103771.36365573  -102816.05509287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.35524782
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39440103 eV

  energy without entropy =    -1173.39440103  energy(sigma->0) =    -1173.39440103
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3264: real time    0.3329
    SETDIJ:  cpu time    2.4523: real time    2.4760
     EDDAV:  cpu time   59.1232: real time   59.9905
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0266: real time   62.9246

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) :-0.2173529E-02  (-0.2087697E-02)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0996600 magnetization      -0.0129939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.94728776
  -exchange      EXHF   =      2655.94465691
  -V(xc)+E(xc)   XCENC  =      3212.80987231
  PAW double counting   =    103770.14708026  -102814.90179461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.51132125
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39657456 eV

  energy without entropy =    -1173.39657456  energy(sigma->0) =    -1173.39657456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3244
    SETDIJ:  cpu time    2.4357: real time    2.4499
     EDDAV:  cpu time   59.0106: real time   59.6587
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1236: real time    0.1267
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8930: real time   62.5621

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.3327814E-03  (-0.9799463E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.1010721 magnetization      -0.0131343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.70959884
  -exchange      EXHF   =      2655.96118008
  -V(xc)+E(xc)   XCENC  =      3212.81487395
  PAW double counting   =    103768.29555258  -102813.11450192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.70663276
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39690734 eV

  energy without entropy =    -1173.39690734  energy(sigma->0) =    -1173.39690734
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3242
    SETDIJ:  cpu time    2.4441: real time    2.4737
     EDDAV:  cpu time   58.7736: real time   59.3479
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1230
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6636: real time   62.2710

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4152492E-03  (-0.3285513E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.1011231 magnetization      -0.0134025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.50370847
  -exchange      EXHF   =      2655.96815256
  -V(xc)+E(xc)   XCENC  =      3212.81661978
  PAW double counting   =    103766.52580760  -102811.39286879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.87271436
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39649209 eV

  energy without entropy =    -1173.39649209  energy(sigma->0) =    -1173.39649209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3266
    SETDIJ:  cpu time    2.4884: real time    2.5063
     EDDAV:  cpu time   58.5058: real time   59.1352
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1230
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.4420: real time   62.0940

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.2130167E-03  (-0.1290840E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.1003729 magnetization      -0.0134953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.38340597
  -exchange      EXHF   =      2655.96835587
  -V(xc)+E(xc)   XCENC  =      3212.81658164
  PAW double counting   =    103765.27298247  -102810.15880130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.97421137
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39627907 eV

  energy without entropy =    -1173.39627907  energy(sigma->0) =    -1173.39627907
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3268: real time    0.3273
    SETDIJ:  cpu time    2.4512: real time    2.4582
     EDDAV:  cpu time   57.7250: real time   59.2692
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1229
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   60.6277: real time   62.1804

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.2023986E-03  (-0.1653997E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0995649 magnetization      -0.0133346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.34073796
  -exchange      EXHF   =      2655.96453887
  -V(xc)+E(xc)   XCENC  =      3212.81530950
  PAW double counting   =    103764.80556664  -102809.68906111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13526.01431699
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39648147 eV

  energy without entropy =    -1173.39648147  energy(sigma->0) =    -1173.39648147
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3225
    SETDIJ:  cpu time    2.4477: real time    2.4662
     EDDAV:  cpu time   58.1809: real time   58.9687
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1645: real time    0.1645
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1164: real time   61.9241

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) :-0.3670625E-03  (-0.2213682E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0987264 magnetization      -0.0132144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.34629707
  -exchange      EXHF   =      2655.95620237
  -V(xc)+E(xc)   XCENC  =      3212.81288344
  PAW double counting   =    103764.76863597  -102809.63933728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13526.01115554
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39684854 eV

  energy without entropy =    -1173.39684854  energy(sigma->0) =    -1173.39684854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3210
    SETDIJ:  cpu time    2.4376: real time    2.4441
     EDDAV:  cpu time   58.3973: real time   59.1233
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2787: real time   62.0116

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.2998569E-03  (-0.1932084E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0980835 magnetization      -0.0131035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.39525631
  -exchange      EXHF   =      2655.94767206
  -V(xc)+E(xc)   XCENC  =      3212.81046853
  PAW double counting   =    103765.04749882  -102809.89799414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.97175693
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39714839 eV

  energy without entropy =    -1173.39714839  energy(sigma->0) =    -1173.39714839
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3251
    SETDIJ:  cpu time    2.4361: real time    2.4694
     EDDAV:  cpu time   58.5402: real time   59.1372
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1198
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.4232: real time   62.0539

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.1649870E-03  (-0.1120424E-03)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0976290 magnetization      -0.0129471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.46500878
  -exchange      EXHF   =      2655.94261397
  -V(xc)+E(xc)   XCENC  =      3212.80888467
  PAW double counting   =    103765.53718255  -102810.36672785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.91647751
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39731338 eV

  energy without entropy =    -1173.39731338  energy(sigma->0) =    -1173.39731338
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3167
    SETDIJ:  cpu time    2.4309: real time    2.4315
     EDDAV:  cpu time   58.0168: real time   58.5250
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1234
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8882: real time   61.3989

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.6851413E-04  (-0.4953988E-04)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0975132 magnetization      -0.0128060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.53211034
  -exchange      EXHF   =      2655.94036361
  -V(xc)+E(xc)   XCENC  =      3212.80819040
  PAW double counting   =    103766.07321297  -102810.88597966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.86327845
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39738189 eV

  energy without entropy =    -1173.39738189  energy(sigma->0) =    -1173.39738189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3232
    SETDIJ:  cpu time    2.4209: real time    2.4543
     EDDAV:  cpu time   58.4410: real time   59.1797
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1177: real time    0.1191
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.2987: real time   62.0788

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.4332024E-04  (-0.2008853E-04)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0975965 magnetization      -0.0126493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.58162587
  -exchange      EXHF   =      2655.93915599
  -V(xc)+E(xc)   XCENC  =      3212.80797890
  PAW double counting   =    103766.47046444  -102811.27360146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.82201679
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39742521 eV

  energy without entropy =    -1173.39742521  energy(sigma->0) =    -1173.39742521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3250
    SETDIJ:  cpu time    2.4357: real time    2.4428
     EDDAV:  cpu time   57.8417: real time   59.5122
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1216
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.7235: real time   62.4037

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.5283525E-04  (-0.1093858E-04)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0977270 magnetization      -0.0126174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.60882754
  -exchange      EXHF   =      2655.93885803
  -V(xc)+E(xc)   XCENC  =      3212.80798599
  PAW double counting   =    103766.71310105  -102811.51339874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.79741641
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39747805 eV

  energy without entropy =    -1173.39747805  energy(sigma->0) =    -1173.39747805
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3196: real time    0.3212
    SETDIJ:  cpu time    2.4545: real time    2.4614
     EDDAV:  cpu time   57.1290: real time   57.7994
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1247
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.0301: real time   60.7091

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5979805E-04  (-0.1053328E-04)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0979581 magnetization      -0.0125950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.61996013
  -exchange      EXHF   =      2655.93951229
  -V(xc)+E(xc)   XCENC  =      3212.80825112
  PAW double counting   =    103766.78745598  -102811.58858465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.78643203
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39753785 eV

  energy without entropy =    -1173.39753785  energy(sigma->0) =    -1173.39753785
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3264
    SETDIJ:  cpu time    2.4277: real time    2.4412
     EDDAV:  cpu time   57.0883: real time   58.6633
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1203
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.9631: real time   61.5535

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5369438E-04  (-0.9985577E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0980738 magnetization      -0.0125911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.62059306
  -exchange      EXHF   =      2655.94106521
  -V(xc)+E(xc)   XCENC  =      3212.80870762
  PAW double counting   =    103766.77660626  -102811.58079770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.78479944
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39759154 eV

  energy without entropy =    -1173.39759154  energy(sigma->0) =    -1173.39759154
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3199
    SETDIJ:  cpu time    2.4622: real time    2.4686
     EDDAV:  cpu time   58.2756: real time   58.8794
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1790: real time   61.7912

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4069899E-04  (-0.6904722E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0982140 magnetization      -0.0125773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.61171905
  -exchange      EXHF   =      2655.94241897
  -V(xc)+E(xc)   XCENC  =      3212.80906993
  PAW double counting   =    103766.70617012  -102811.51457284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.79121895
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39763224 eV

  energy without entropy =    -1173.39763224  energy(sigma->0) =    -1173.39763224
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3666: real time    0.3682
    SETDIJ:  cpu time    2.4238: real time    2.4478
     EDDAV:  cpu time   58.4874: real time   59.1304
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3996: real time   62.0681

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2892863E-04  (-0.3561595E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0982894 magnetization      -0.0125718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.60085387
  -exchange      EXHF   =      2655.94302250
  -V(xc)+E(xc)   XCENC  =      3212.80926132
  PAW double counting   =    103766.59746839  -102811.40980686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.79897223
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39766117 eV

  energy without entropy =    -1173.39766117  energy(sigma->0) =    -1173.39766117
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3174
    SETDIJ:  cpu time    2.4363: real time    2.4370
     EDDAV:  cpu time   56.7837: real time   57.8531
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.6621: real time   60.7325

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.2179871E-04  (-0.1922663E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0983166 magnetization      -0.0125587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.59173085
  -exchange      EXHF   =      2655.94314655
  -V(xc)+E(xc)   XCENC  =      3212.80927688
  PAW double counting   =    103766.50602987  -102811.32110233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.80552267
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39768297 eV

  energy without entropy =    -1173.39768297  energy(sigma->0) =    -1173.39768297
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3245
    SETDIJ:  cpu time    2.4538: real time    2.4744
     EDDAV:  cpu time   57.6857: real time   58.4318
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1206
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.5845: real time   61.3536

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1829691E-04  (-0.1562716E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0982704 magnetization      -0.0125302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.58676668
  -exchange      EXHF   =      2655.94304024
  -V(xc)+E(xc)   XCENC  =      3212.80920048
  PAW double counting   =    103766.44884457  -102811.26526297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.80897647
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39770126 eV

  energy without entropy =    -1173.39770126  energy(sigma->0) =    -1173.39770126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3189
    SETDIJ:  cpu time    2.4397: real time    2.4401
     EDDAV:  cpu time   56.3326: real time   57.5294
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1211
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.2141: real time   60.4120

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1585286E-04  (-0.1743068E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0982337 magnetization      -0.0124991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.58522930
  -exchange      EXHF   =      2655.94267708
  -V(xc)+E(xc)   XCENC  =      3212.80904386
  PAW double counting   =    103766.42904152  -102811.24566932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.80980053
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39771712 eV

  energy without entropy =    -1173.39771712  energy(sigma->0) =    -1173.39771712
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3207
    SETDIJ:  cpu time    2.4625: real time    2.4646
     EDDAV:  cpu time   56.7238: real time   58.1892
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1177: real time    0.1190
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.6251: real time   61.0959

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1339558E-04  (-0.1832480E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0981737 magnetization      -0.0124812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.58780940
  -exchange      EXHF   =      2655.94215492
  -V(xc)+E(xc)   XCENC  =      3212.80888474
  PAW double counting   =    103766.43214789  -102811.24811072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.80721751
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39773051 eV

  energy without entropy =    -1173.39773051  energy(sigma->0) =    -1173.39773051
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3156: real time    0.3186
    SETDIJ:  cpu time    2.4262: real time    2.4309
     EDDAV:  cpu time   57.2293: real time   57.9901
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1241
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.0974: real time   60.8659

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1096375E-04  (-0.1438117E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0981364 magnetization      -0.0124567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.59232501
  -exchange      EXHF   =      2655.94166680
  -V(xc)+E(xc)   XCENC  =      3212.80873354
  PAW double counting   =    103766.45946714  -102811.27420891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.80329460
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39774148 eV

  energy without entropy =    -1173.39774148  energy(sigma->0) =    -1173.39774148
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3209: real time    0.3216
    SETDIJ:  cpu time    2.4802: real time    2.4904
     EDDAV:  cpu time   56.8619: real time   58.0408
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.6639: real time   60.8538

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8795920E-05  (-0.1094939E-05)
 number of electron     852.0000004 magnetization      -0.0000002
 augmentation part      164.0981364 magnetization      -0.0124567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58115.75490330
  -Hartree energ DENC   =    -25886.59762608
  -exchange      EXHF   =      2655.94144864
  -V(xc)+E(xc)   XCENC  =      3212.80865358
  PAW double counting   =    103766.49482010  -102811.30837693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13525.79888915
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.39775027 eV

  energy without entropy =    -1173.39775027  energy(sigma->0) =    -1173.39775027
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.3144       2 -72.4710       3 -72.2338       4 -72.4376       5 -72.4720
       6 -71.8618       7 -72.4308       8 -72.5832       9 -72.3208      10 -71.8360
      11 -72.6254      12 -72.4703      13 -72.4341      14 -72.3666      15 -72.4710
      16 -72.3811      17 -72.5467      18 -72.6059      19 -72.3844      20 -72.5954
      21 -72.3625      22 -72.3954      23 -72.6095      24 -72.4460      25 -72.4136
      26 -72.4129      27 -72.2439      28 -72.3499      29 -72.4254      30 -72.4887
      31 -72.4967      32 -72.4700      33 -72.0330      34 -72.3844      35 -72.5698
      36 -64.0267      37 -64.0535      38 -64.3934      39 -64.2681      40 -63.9850
      41 -64.0767      42 -64.0490      43 -64.1492      44 -64.3657      45 -67.7249
      46 -63.7436      47 -64.8509      48 -64.1656      49 -64.1387      50 -64.0734
      51 -64.2279      52 -63.9619      53 -64.3377      54 -63.8697      55 -63.9613
      56 -64.1992      57 -64.3286      58 -64.0229      59 -64.2083      60 -63.9011
      61 -64.1130      62 -64.1747      63 -67.9482      64 -64.0602      65 -64.4006
      66 -64.7061      67 -64.0261      68 -64.1687      69 -63.5145      70 -63.9872
      71 -64.1715      72 -64.2528      73 -64.0611      74 -64.0849      75 -64.1582
      76 -64.1536      77 -64.1748      78 -64.2284      79 -64.1002      80 -64.1905
      81 -64.4546      82 -64.2275      83 -64.2446      84 -64.1788      85 -64.2624
      86 -64.2236      87 -63.9736      88 -64.0906      89 -64.0867      90 -64.3647
      91 -64.0029      92 -64.1840      93 -64.0621      94 -63.9743      95 -64.1272
      96 -64.2480      97 -64.0257      98 -64.1118      99 -64.5496     100 -63.9900
     101 -64.2681     102 -64.1737     103 -64.0734     104 -64.2712     105 -64.0827
     106 -64.0204     107 -64.3111
 
 
 
 E-fermi :   3.0016     XC(G=0):  -8.7493     alpha+bet :-12.3988

 Fermi energy:         3.0015573967

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5831      1.00000
      2     -58.5766      1.00000
      3     -58.5674      1.00000
      4     -58.5487      1.00000
      5     -58.5468      1.00000
      6     -58.5249      1.00000
      7     -58.5067      1.00000
      8     -58.4926      1.00000
      9     -58.4593      1.00000
     10     -58.4528      1.00000
     11     -58.4472      1.00000
     12     -58.4394      1.00000
     13     -58.4356      1.00000
     14     -58.4309      1.00000
     15     -58.4130      1.00000
     16     -58.3999      1.00000
     17     -58.3995      1.00000
     18     -58.3907      1.00000
     19     -58.3865      1.00000
     20     -58.3854      1.00000
     21     -58.3720      1.00000
     22     -58.3590      1.00000
     23     -58.3528      1.00000
     24     -58.3429      1.00000
     25     -58.3356      1.00000
     26     -58.3351      1.00000
     27     -58.3346      1.00000
     28     -58.3336      1.00000
     29     -58.3136      1.00000
     30     -58.2760      1.00000
     31     -58.2739      1.00000
     32     -58.2597      1.00000
     33     -58.0122      1.00000
     34     -57.8684      1.00000
     35     -57.8094      1.00000
     36     -33.4091      1.00000
     37     -33.3519      1.00000
     38     -33.3362      1.00000
     39     -33.3213      1.00000
     40     -33.3054      1.00000
     41     -33.2943      1.00000
     42     -33.2842      1.00000
     43     -33.2779      1.00000
     44     -33.2714      1.00000
     45     -33.2604      1.00000
     46     -33.2549      1.00000
     47     -33.2524      1.00000
     48     -33.2453      1.00000
     49     -33.2284      1.00000
     50     -33.2185      1.00000
     51     -33.2004      1.00000
     52     -33.1994      1.00000
     53     -33.1951      1.00000
     54     -33.1874      1.00000
     55     -33.1837      1.00000
     56     -33.1753      1.00000
     57     -33.1653      1.00000
     58     -33.1643      1.00000
     59     -33.1555      1.00000
     60     -33.1452      1.00000
     61     -33.1389      1.00000
     62     -33.1348      1.00000
     63     -33.1207      1.00000
     64     -33.1203      1.00000
     65     -33.1152      1.00000
     66     -33.1148      1.00000
     67     -33.1054      1.00000
     68     -33.1018      1.00000
     69     -33.0987      1.00000
     70     -33.0957      1.00000
     71     -33.0890      1.00000
     72     -33.0808      1.00000
     73     -33.0771      1.00000
     74     -33.0744      1.00000
     75     -33.0653      1.00000
     76     -33.0648      1.00000
     77     -33.0619      1.00000
     78     -33.0579      1.00000
     79     -33.0545      1.00000
     80     -33.0468      1.00000
     81     -33.0433      1.00000
     82     -33.0392      1.00000
     83     -33.0323      1.00000
     84     -33.0271      1.00000
     85     -33.0220      1.00000
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     96     -32.9728      1.00000
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    561      10.0128      0.00000
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    563      10.0640      0.00000
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    565      10.1081      0.00000
    566      10.1432      0.00000
    567      10.1812      0.00000
    568      10.2384      0.00000
 Fermi energy:         3.0015573967

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5851      1.00000
      2     -58.5768      1.00000
      3     -58.5674      1.00000
      4     -58.5488      1.00000
      5     -58.5469      1.00000
      6     -58.5248      1.00000
      7     -58.5068      1.00000
      8     -58.4904      1.00000
      9     -58.4589      1.00000
     10     -58.4528      1.00000
     11     -58.4470      1.00000
     12     -58.4394      1.00000
     13     -58.4355      1.00000
     14     -58.4307      1.00000
     15     -58.4131      1.00000
     16     -58.4003      1.00000
     17     -58.3996      1.00000
     18     -58.3913      1.00000
     19     -58.3869      1.00000
     20     -58.3855      1.00000
     21     -58.3724      1.00000
     22     -58.3592      1.00000
     23     -58.3536      1.00000
     24     -58.3461      1.00000
     25     -58.3436      1.00000
     26     -58.3352      1.00000
     27     -58.3347      1.00000
     28     -58.3340      1.00000
     29     -58.3143      1.00000
     30     -58.2859      1.00000
     31     -58.2743      1.00000
     32     -58.2569      1.00000
     33     -58.0094      1.00000
     34     -57.8710      1.00000
     35     -57.8552      1.00000
     36     -33.4088      1.00000
     37     -33.3519      1.00000
     38     -33.3375      1.00000
     39     -33.3215      1.00000
     40     -33.3059      1.00000
     41     -33.2953      1.00000
     42     -33.2846      1.00000
     43     -33.2782      1.00000
     44     -33.2718      1.00000
     45     -33.2608      1.00000
     46     -33.2548      1.00000
     47     -33.2524      1.00000
     48     -33.2448      1.00000
     49     -33.2285      1.00000
     50     -33.2187      1.00000
     51     -33.2006      1.00000
     52     -33.2000      1.00000
     53     -33.1952      1.00000
     54     -33.1878      1.00000
     55     -33.1839      1.00000
     56     -33.1754      1.00000
     57     -33.1664      1.00000
     58     -33.1653      1.00000
     59     -33.1560      1.00000
     60     -33.1466      1.00000
     61     -33.1396      1.00000
     62     -33.1353      1.00000
     63     -33.1211      1.00000
     64     -33.1206      1.00000
     65     -33.1155      1.00000
     66     -33.1151      1.00000
     67     -33.1057      1.00000
     68     -33.1021      1.00000
     69     -33.0990      1.00000
     70     -33.0962      1.00000
     71     -33.0896      1.00000
     72     -33.0813      1.00000
     73     -33.0777      1.00000
     74     -33.0746      1.00000
     75     -33.0659      1.00000
     76     -33.0648      1.00000
     77     -33.0620      1.00000
     78     -33.0584      1.00000
     79     -33.0551      1.00000
     80     -33.0474      1.00000
     81     -33.0438      1.00000
     82     -33.0396      1.00000
     83     -33.0328      1.00000
     84     -33.0274      1.00000
     85     -33.0233      1.00000
     86     -33.0185      1.00000
     87     -33.0126      1.00000
     88     -33.0080      1.00000
     89     -33.0055      1.00000
     90     -33.0026      1.00000
     91     -32.9964      1.00000
     92     -32.9931      1.00000
     93     -32.9898      1.00000
     94     -32.9775      1.00000
     95     -32.9752      1.00000
     96     -32.9740      1.00000
     97     -32.9714      1.00000
     98     -32.9602      1.00000
     99     -32.9557      1.00000
    100     -32.9515      1.00000
    101     -32.9485      1.00000
    102     -32.9464      1.00000
    103     -32.9426      1.00000
    104     -32.9350      1.00000
    105     -32.9328      1.00000
    106     -32.9292      1.00000
    107     -32.9259      1.00000
    108     -32.9219      1.00000
    109     -32.9199      1.00000
    110     -32.9192      1.00000
    111     -32.9131      1.00000
    112     -32.9051      1.00000
    113     -32.9008      1.00000
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    284      -1.3447      1.00000
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    287      -1.3000      1.00000
    288      -1.2637      1.00000
    289      -1.2557      1.00000
    290      -1.2365      1.00000
    291      -1.2347      1.00000
    292      -1.2164      1.00000
    293      -1.2040      1.00000
    294      -1.1992      1.00000
    295      -1.1588      1.00000
    296      -1.1554      1.00000
    297      -1.1363      1.00000
    298      -1.0941      1.00000
    299      -1.0926      1.00000
    300      -1.0883      1.00000
    301      -1.0693      1.00000
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    303      -1.0534      1.00000
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    320      -0.7231      1.00000
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    324      -0.5702      1.00000
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    335      -0.1125      1.00000
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    337      -0.0869      1.00000
    338      -0.0639      1.00000
    339      -0.0408      1.00000
    340      -0.0313      1.00000
    341      -0.0149      1.00000
    342      -0.0041      1.00000
    343       0.0200      1.00000
    344       0.0355      1.00000
    345       0.0817      1.00000
    346       0.1077      1.00000
    347       0.1640      1.00000
    348       0.2189      1.00000
    349       0.2308      1.00000
    350       0.2845      1.00000
    351       0.3466      1.00000
    352       0.3765      1.00000
    353       0.3938      1.00000
    354       0.4029      1.00000
    355       0.4499      1.00000
    356       0.4623      1.00000
    357       0.4642      1.00000
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    360       0.5402      1.00000
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    362       0.6068      1.00000
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    365       0.6688      1.00000
    366       0.6904      1.00000
    367       0.6997      1.00000
    368       0.7505      1.00000
    369       0.7684      1.00000
    370       0.7868      1.00000
    371       0.8218      1.00000
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    373       0.8576      1.00000
    374       0.9022      1.00000
    375       0.9491      1.00000
    376       0.9814      1.00000
    377       1.0240      1.00000
    378       1.0619      1.00000
    379       1.0894      1.00000
    380       1.1183      1.00000
    381       1.1476      1.00000
    382       1.1863      1.00000
    383       1.1991      1.00000
    384       1.2148      1.00000
    385       1.2210      1.00000
    386       1.2552      1.00000
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    388       1.2807      1.00000
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    390       1.3238      1.00000
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    394       1.3782      1.00000
    395       1.4022      1.00000
    396       1.4106      1.00000
    397       1.4276      1.00000
    398       1.4344      1.00000
    399       1.4486      1.00000
    400       1.4599      1.00000
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    402       1.5219      1.00000
    403       1.5451      1.00000
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    405       1.5702      1.00000
    406       1.6212      1.00000
    407       1.6548      1.00000
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    409       1.7168      1.00000
    410       1.7620      1.00000
    411       1.8023      1.00000
    412       1.8241      1.00000
    413       1.9037      1.00000
    414       1.9359      1.00000
    415       1.9541      1.00000
    416       1.9842      1.00000
    417       1.9875      1.00000
    418       2.0172      1.00000
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    420       2.0576      1.00000
    421       2.0608      1.00000
    422       2.1311      1.00000
    423       2.1860      1.00000
    424       2.2047      1.00000
    425       2.4042      1.00000
    426       2.7667      1.00000
    427       4.1406      0.00000
    428       6.0208      0.00000
    429       6.3584      0.00000
    430       6.3953      0.00000
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    432       6.8300      0.00000
    433       6.8452      0.00000
    434       6.8759      0.00000
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    530       8.7807      0.00000
    531       8.8106      0.00000
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    538       9.0891      0.00000
    539       9.1027      0.00000
    540       9.1881      0.00000
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    555       9.8221      0.00000
    556       9.8306      0.00000
    557       9.8750      0.00000
    558       9.9137      0.00000
    559       9.9488      0.00000
    560       9.9809      0.00000
    561      10.0140      0.00000
    562      10.0250      0.00000
    563      10.0662      0.00000
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    565      10.1052      0.00000
    566      10.1459      0.00000
    567      10.1955      0.00000
    568      10.2398      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.771 -19.289  -0.009   0.001  -0.000   0.015  -0.004   0.000
-19.289   7.243  -0.011   0.003   0.000  -0.001  -0.000  -0.000
 -0.009  -0.011 -23.305   0.012  -0.005   7.654  -0.008   0.003
  0.001   0.003   0.012 -23.243  -0.005  -0.008   7.611   0.003
 -0.000   0.000  -0.005  -0.005 -23.250   0.003   0.003   7.616
  0.015  -0.001   7.654  -0.008   0.003   6.338   0.002  -0.001
 -0.004  -0.000  -0.008   7.611   0.003   0.002   6.353  -0.001
  0.000  -0.000   0.003   0.003   7.616  -0.001  -0.001   6.349
 -0.003  -0.002   0.001   0.001  -0.010  -0.000  -0.001   0.007
  0.007   0.004   0.007  -0.010   0.001  -0.002   0.007  -0.001
  0.009   0.008   0.010   0.012  -0.000  -0.006  -0.006  -0.000
 -0.003  -0.002   0.001  -0.000  -0.008  -0.001  -0.000   0.001
  0.014   0.011   0.017  -0.008  -0.001  -0.012   0.002   0.000
 -0.004  -0.002   0.001   0.001  -0.012  -0.000  -0.001   0.008
  0.009   0.005   0.009  -0.012   0.001  -0.003   0.009  -0.001
  0.012   0.010   0.012   0.015  -0.000  -0.008  -0.008  -0.000
 -0.003  -0.002   0.001  -0.000  -0.010  -0.001  -0.000   0.001
  0.018   0.013   0.021  -0.009  -0.001  -0.014   0.002   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.772 -19.293  -0.009   0.001  -0.000   0.015  -0.004  -0.000
-19.293   7.246  -0.012   0.003   0.000  -0.001  -0.000  -0.000
 -0.009  -0.012 -23.311   0.011  -0.005   7.658  -0.008   0.004
  0.001   0.003   0.011 -23.247  -0.006  -0.008   7.614   0.004
 -0.000   0.000  -0.005  -0.006 -23.256   0.004   0.004   7.620
  0.015  -0.001   7.658  -0.008   0.004   6.336   0.002  -0.001
 -0.004  -0.000  -0.008   7.614   0.004   0.002   6.352  -0.001
 -0.000  -0.000   0.004   0.004   7.620  -0.001  -0.001   6.348
 -0.003  -0.002   0.002   0.001  -0.011  -0.001  -0.000   0.007
  0.006   0.004   0.007  -0.011   0.001  -0.003   0.008  -0.000
  0.010   0.009   0.008   0.012  -0.000  -0.005  -0.006   0.000
 -0.003  -0.002   0.001  -0.000  -0.008  -0.000   0.000   0.001
  0.014   0.011   0.015  -0.008  -0.001  -0.010   0.002   0.001
 -0.004  -0.002   0.002   0.001  -0.013  -0.001  -0.000   0.009
  0.008   0.005   0.009  -0.014   0.001  -0.004   0.010  -0.000
  0.012   0.011   0.010   0.015  -0.001  -0.007  -0.008   0.000
 -0.004  -0.002   0.001  -0.001  -0.010  -0.000   0.000   0.001
  0.018   0.013   0.019  -0.009  -0.001  -0.012   0.002   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.140   0.000   0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000   0.024  -0.001   0.019   0.001  -0.001  -0.021
 -0.140   1.553   0.003  -0.001   0.000   0.045  -0.042  -0.002  -0.041  -0.032   0.319  -0.024   0.329   0.029   0.037  -0.208
  0.000   0.003   1.961  -0.000   0.000  -0.086  -0.001   0.000  -0.005  -0.034  -0.017  -0.001  -0.027   0.005   0.031   0.014
  0.000  -0.001  -0.000   1.962   0.000  -0.000  -0.081   0.000  -0.001   0.008  -0.041   0.001   0.042   0.000  -0.005   0.036
  0.000   0.000   0.000   0.000   1.961   0.000   0.000  -0.083   0.010  -0.001   0.001   0.052   0.004  -0.007   0.000  -0.001
  0.001   0.045  -0.086  -0.000   0.000   0.179  -0.000  -0.002  -0.038  -0.249  -0.106   0.003  -0.167   0.026   0.165   0.080
 -0.000  -0.042  -0.001  -0.081   0.000  -0.000   0.239  -0.002   0.001   0.031  -0.204   0.006   0.213  -0.001  -0.024   0.132
  0.000  -0.002   0.000   0.000  -0.083  -0.002  -0.002   0.224   0.051   0.003   0.008   0.308   0.022  -0.035  -0.002  -0.005
 -0.001  -0.041  -0.005  -0.001   0.010  -0.038   0.001   0.051   2.476   0.057   0.097   0.025   0.135  -1.459  -0.043  -0.066
 -0.000  -0.032  -0.034   0.008  -0.001  -0.249   0.031   0.003   0.057   3.115   0.224  -0.021   0.316  -0.043  -1.949  -0.172
  0.024   0.319  -0.017  -0.041   0.001  -0.106  -0.204   0.008   0.097   0.224   9.980  -0.009  -0.613  -0.067  -0.173  -6.533
 -0.001  -0.024  -0.001   0.001   0.052   0.003   0.006   0.308   0.025  -0.021  -0.009   3.735  -0.138  -0.015   0.016   0.008
  0.019   0.329  -0.027   0.042   0.004  -0.167   0.213   0.022   0.135   0.316  -0.613  -0.138   8.982  -0.094  -0.248   0.424
  0.001   0.029   0.005   0.000  -0.007   0.026  -0.001  -0.035  -1.459  -0.043  -0.067  -0.015  -0.094   0.863   0.032   0.046
 -0.001   0.037   0.031  -0.005   0.000   0.165  -0.024  -0.002  -0.043  -1.949  -0.173   0.016  -0.248   0.032   1.232   0.127
 -0.021  -0.208   0.014   0.036  -0.001   0.080   0.132  -0.005  -0.066  -0.172  -6.533   0.008   0.424   0.046   0.127   4.333
  0.001   0.015   0.000  -0.001  -0.047  -0.002  -0.003  -0.206  -0.015   0.015   0.009  -2.337   0.094   0.010  -0.011  -0.007
 -0.018  -0.220   0.023  -0.037  -0.003   0.126  -0.152  -0.016  -0.094  -0.250   0.424   0.094  -5.891   0.065   0.187  -0.292
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.003   0.000  -0.000   0.009   0.010  -0.011   0.001  -0.015  -0.007  -0.009   0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001   0.001   0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.003  -0.000  -0.000  -0.000   0.002   0.000   0.000  -0.008  -0.010   0.009  -0.001   0.013   0.006   0.008  -0.006
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.002   0.001   0.001  -0.001
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.002   0.000   0.002   0.000   0.001  -0.001
  0.000   0.009  -0.001   0.000   0.001  -0.008  -0.000   0.001   0.007   0.021  -0.024   0.001  -0.037  -0.013  -0.018   0.016
 -0.000   0.010  -0.000   0.001   0.000  -0.010   0.000  -0.000   0.021   0.024  -0.033   0.003  -0.048  -0.018  -0.025   0.023
 -0.000  -0.011   0.001   0.000   0.000   0.009   0.001   0.002  -0.024  -0.033   0.024  -0.005   0.034   0.016   0.023  -0.016
  0.000   0.001   0.000   0.000   0.000  -0.001   0.000   0.000   0.001   0.003  -0.005  -0.002  -0.008  -0.002  -0.004   0.003
  0.000  -0.015   0.001   0.000   0.000   0.013   0.002   0.002  -0.037  -0.048   0.034  -0.008   0.056   0.025   0.036  -0.022
 -0.000  -0.007   0.001  -0.000  -0.001   0.006   0.001   0.000  -0.013  -0.018   0.016  -0.002   0.025   0.012   0.013  -0.010
 -0.000  -0.009   0.000  -0.001  -0.000   0.008   0.001   0.001  -0.018  -0.025   0.023  -0.004   0.036   0.013   0.020  -0.015
  0.000   0.008  -0.001  -0.000  -0.000  -0.006  -0.001  -0.001   0.016   0.023  -0.016   0.003  -0.022  -0.010  -0.015   0.011
 -0.000  -0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.002  -0.004   0.003  -0.001   0.007   0.002   0.004  -0.002
 -0.000   0.012  -0.001  -0.000  -0.000  -0.009  -0.002  -0.002   0.025   0.035  -0.022   0.006  -0.040  -0.017  -0.024   0.013


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.230   6.322   1.630  10.182
    2        2.246   6.321   1.738  10.305
    3        2.252   6.316   1.777  10.345
    4        2.229   6.316   1.603  10.148
    5        2.230   6.316   1.632  10.178
    6        2.233   6.323   1.713  10.269
    7        2.229   6.316   1.619  10.164
    8        2.228   6.314   1.617  10.159
    9        2.246   6.326   1.736  10.307
   10        2.239   6.313   1.694  10.245
   11        2.222   6.297   1.623  10.141
   12        2.231   6.316   1.632  10.178
   13        2.228   6.307   1.618  10.153
   14        2.231   6.321   1.637  10.189
   15        2.230   6.321   1.628  10.179
   16        2.228   6.313   1.617  10.157
   17        2.228   6.316   1.624  10.168
   18        2.227   6.311   1.643  10.182
   19        2.230   6.319   1.636  10.184
   20        2.226   6.305   1.613  10.144
   21        2.235   6.330   1.640  10.205
   22        2.230   6.319   1.625  10.174
   23        2.226   6.312   1.611  10.148
   24        2.230   6.318   1.635  10.183
   25        2.227   6.314   1.608  10.150
   26        2.231   6.317   1.641  10.190
   27        2.239   6.320   1.730  10.289
   28        2.229   6.319   1.628  10.177
   29        2.235   6.329   1.647  10.211
   30        2.226   6.300   1.647  10.173
   31        2.227   6.312   1.612  10.150
   32        2.231   6.322   1.626  10.180
   33        2.233   6.317   1.655  10.204
   34        2.230   6.319   1.624  10.172
   35        2.224   6.303   1.614  10.141
   36        1.593   3.543   0.000   5.136
   37        1.579   3.525   0.000   5.104
   38        1.575   3.537   0.000   5.112
   39        1.577   3.558   0.000   5.135
   40        1.574   3.538   0.000   5.112
   41        1.576   3.543   0.000   5.119
   42        1.576   3.550   0.000   5.125
   43        1.578   3.554   0.000   5.131
   44        1.578   3.555   0.000   5.133
   45        1.600   3.340   0.000   4.939
   46        1.592   3.356   0.000   4.947
   47        1.582   3.567   0.000   5.148
   48        1.574   3.537   0.000   5.111
   49        1.575   3.546   0.000   5.121
   50        1.576   3.543   0.000   5.120
   51        1.579   3.563   0.000   5.142
   52        1.576   3.544   0.000   5.120
   53        1.578   3.556   0.000   5.133
   54        1.593   3.535   0.000   5.128
   55        1.577   3.552   0.000   5.129
   56        1.578   3.553   0.000   5.131
   57        1.576   3.526   0.000   5.102
   58        1.576   3.546   0.000   5.122
   59        1.576   3.545   0.000   5.121
   60        1.577   3.533   0.000   5.110
   61        1.575   3.544   0.000   5.119
   62        1.576   3.549   0.000   5.124
   63        1.602   3.323   0.000   4.926
   64        1.576   3.547   0.000   5.122
   65        1.576   3.555   0.000   5.130
   66        1.584   3.563   0.000   5.148
   67        1.575   3.539   0.000   5.113
   68        1.577   3.557   0.000   5.134
   69        1.596   3.481   0.000   5.077
   70        1.577   3.548   0.000   5.124
   71        1.573   3.525   0.000   5.098
   72        1.578   3.549   0.000   5.127
   73        1.577   3.550   0.000   5.127
   74        1.576   3.543   0.000   5.119
   75        1.576   3.550   0.000   5.127
   76        1.576   3.552   0.000   5.129
   77        1.577   3.547   0.000   5.124
   78        1.577   3.553   0.000   5.129
   79        1.577   3.554   0.000   5.131
   80        1.577   3.548   0.000   5.125
   81        1.577   3.561   0.000   5.139
   82        1.576   3.545   0.000   5.121
   83        1.577   3.550   0.000   5.127
   84        1.577   3.554   0.000   5.130
   85        1.577   3.553   0.000   5.130
   86        1.576   3.545   0.000   5.121
   87        1.578   3.553   0.000   5.131
   88        1.577   3.545   0.000   5.122
   89        1.577   3.536   0.000   5.113
   90        1.576   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.577   3.549   0.000   5.126
   93        1.575   3.547   0.000   5.123
   94        1.575   3.536   0.000   5.111
   95        1.577   3.546   0.000   5.123
   96        1.577   3.554   0.000   5.131
   97        1.576   3.554   0.000   5.130
   98        1.575   3.540   0.000   5.115
   99        1.578   3.548   0.000   5.126
  100        1.578   3.554   0.000   5.132
  101        1.575   3.546   0.000   5.122
  102        1.577   3.552   0.000   5.129
  103        1.577   3.544   0.000   5.121
  104        1.576   3.549   0.000   5.125
  105        1.577   3.554   0.000   5.131
  106        1.576   3.543   0.000   5.119
  107        1.577   3.552   0.000   5.128
--------------------------------------------------
tot        191.729 475.792  57.573 725.094



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.001  -0.009  -0.008
    2        0.000   0.000   0.002   0.002
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.002  -0.003
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.001  -0.009  -0.010
   10       -0.001  -0.000  -0.039  -0.041
   11        0.000   0.001  -0.002  -0.001
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15       -0.000   0.000  -0.000  -0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.001  -0.001
   20       -0.000  -0.000   0.000  -0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000  -0.000
   25        0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.001   0.002   0.003
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.000
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.003
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000   0.000  -0.000
   36        0.001   0.036   0.000   0.037
   37        0.001   0.019   0.000   0.020
   38       -0.000  -0.003   0.000  -0.004
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.005  -0.210   0.000  -0.215
   46        0.010   0.362   0.000   0.372
   47        0.000   0.003   0.000   0.003
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000   0.000   0.000  -0.000
   53        0.000   0.001   0.000   0.001
   54       -0.000  -0.010   0.000  -0.010
   55        0.000   0.001   0.000   0.001
   56        0.000   0.003   0.000   0.003
   57        0.000   0.003   0.000   0.003
   58        0.000   0.000   0.000   0.000
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.132   0.000  -0.132
   64        0.000   0.002   0.000   0.002
   65       -0.000  -0.000   0.000  -0.001
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.011   0.000  -0.012
   70        0.000   0.008   0.000   0.008
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79        0.000   0.000   0.000   0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000  -0.000   0.000  -0.000
   86        0.000  -0.000   0.000  -0.000
   87        0.000  -0.000   0.000  -0.000
   88       -0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.001   0.000   0.001
   92        0.000   0.001   0.000   0.001
   93       -0.000  -0.000   0.000  -0.000
   94        0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.003   0.000   0.003
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.004   0.076  -0.058   0.022
 
    CHARGE:  cpu time    0.1212: real time    0.1239
    FORLOC:  cpu time    0.0343: real time    0.0347
    FORHF :  cpu time  117.6486: real time  119.4681
    FORNL :  cpu time    0.8780: real time    0.8817
    STRESS:  cpu time    2.5859: real time    2.6110
    FORCOR:  cpu time    0.3457: real time    0.3480
    FORHAR:  cpu time    0.0451: real time    0.0455
    MIXING:  cpu time    0.0020: real time    0.0021
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21498.80230-21480.71623-15136.75494   110.42651   385.97105   309.75423
  Hartree  7235.84361  7251.54546 11399.23446    33.64948   224.66388   203.64865
  E(xc)   -3309.37254 -3309.54238 -3308.48279     0.22752     0.37213     0.23070
  Local     -31.07862   -48.27208-10502.10778  -126.54550  -602.02356  -506.17917
  n-local -1034.87753 -1028.70353 -1030.07902    -0.49610    -4.02902     0.15597
  augment  2313.22880  2308.05556  2306.53756    -1.78334     1.04857    -0.62779
  Kinetic 15827.28985 15807.88210 15774.82796   -16.42730    -2.49716    -8.21934
  Fock    -2681.71224 -2678.06028 -2678.91381     0.30978    -1.75764     0.09930
  -------------------------------------------------------------------------------------
  Total     -10.23774    -8.56814    -6.49513    -0.63893     1.74825    -1.13745
  in kB     -13.35911   -11.18047    -8.47542    -0.83373     2.28127    -1.48425
  external pressure =      -11.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.222E+02 0.162E+03 0.106E+02   0.221E+02 -.164E+03 -.111E+02   -.187E-01 0.656E+00 -.717E+00   0.302E-02 0.115E-01 0.541E-02
   -.752E+01 -.226E+03 0.409E+02   0.666E+01 0.221E+03 -.411E+02   -.246E+00 -.189E+01 -.619E+00   0.290E-02 0.159E-01 0.805E-03
   0.222E+03 0.284E+00 0.306E+01   -.218E+03 0.373E+00 -.232E+01   0.203E+01 0.450E+00 0.167E+01   -.785E-02 -.693E-02 0.579E-03
   0.223E+02 0.299E+02 0.119E+02   -.224E+02 -.302E+02 -.120E+02   -.704E-01 -.513E+00 -.412E-01   0.277E-02 -.543E-03 0.409E-03
   0.423E+02 -.757E+02 -.313E+01   -.414E+02 0.747E+02 0.227E+01   -.183E+00 -.108E+01 -.174E+00   -.278E-02 0.709E-02 0.323E-03
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 -----------------------------------------------------------------------------------------------
   0.355E+02 -.296E+02 -.669E+01   -.533E-12 -.149E-12 -.124E-11   -.133E+02 0.171E+02 0.339E+01   -.473E-02 0.196E-01 -.765E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02377      5.66528      2.42245         0.008887     -1.816839      0.085591
      0.03017      9.30686      2.40724        -0.385452     -0.862134      0.201105
      3.99813      1.96473      2.39770         0.726648     -0.227335     -0.461837
      3.80454      5.66016      2.37638         0.032264      0.218890      0.065722
      3.80597      9.40245      2.41497         0.563503     -0.034815     -0.472806
      7.65996      1.89914      2.35606         1.031512      0.229670      0.590223
      7.59728      5.72036      2.41530         0.043562     -0.807838      0.124877
      7.49979      9.44438      2.35531         0.076542      0.285526      0.707345
     11.31780      0.01521      9.40024        -0.105346      0.208865     -0.722607
     11.28855      3.54922      0.05619         0.075287      0.643345      1.217422
      0.05206      7.48959      0.01091        -0.229761     -0.408087      0.036001
      3.78922      0.10665      0.04335         0.447944     -0.619967     -0.182096
      3.70404      3.82433      9.48539         0.038566      0.381979      0.245247
      3.79156      7.63115     -0.03420         0.228336     -0.368057      0.540715
      7.58437     -0.01784      0.01756        -0.410657      0.550571     -0.498301
      7.57774      3.77929      0.02182        -0.060388     -0.005891     -0.057381
      7.60155      7.54076      0.00215         0.011868     -0.498021     -0.239539
      1.94201     11.26463      7.17688         0.398254      0.098524     -0.177712
      1.81475      3.68608      7.12754         0.185583      0.434718      0.149921
      1.93874      7.47520      7.15526        -0.185062      0.152317     -0.262124
      5.67223     -0.01087      7.21416         0.160218      0.221160      0.134122
      5.68730      3.74587      7.21722        -0.064444      0.074347      0.142550
      5.72956      7.49464      7.20037        -0.155301      0.174467      0.173091
      9.39011      0.07730      7.13554        -0.587505     -0.008515      0.067153
      9.45487      3.80437      7.15914        -0.137936     -0.182756      0.201859
      9.47738      7.64927      7.16182         0.148047     -0.305320      0.447072
      1.71889      1.84829      4.75262        -0.006964      0.351420      1.134756
      1.94902      5.63134      4.79043        -0.164839      0.072679     -0.168791
      1.97351      9.46360      4.76414        -0.300790     -0.611519      0.272311
      5.68126      1.92501      4.81638         0.540759     -0.055863      0.117261
      5.73196      5.67827      4.81255        -0.388321     -0.065019     -0.497080
      5.73731      9.46718      4.87393         0.043541     -0.045728     -0.598103
      9.49673      1.95357      4.70121        -0.179768     -0.212974     -0.717988
      9.50482      5.69795      4.86604         0.132868     -0.103042     -0.581422
      9.47590      9.51203      4.72594        -0.262792     -0.073445      0.248480
     11.20694      1.79274     -0.01011         0.061937     -0.548996      0.274315
      0.04107      5.64511      0.54533        -0.003414      1.052919     -1.136187
      0.06021      9.52826      0.54094         0.116539      0.430168      0.331588
      3.81143      1.95286      0.39032        -0.114369     -0.236942      0.080085
      3.69926      5.70237      0.40608         0.074051     -0.399616      0.069208
      3.74316      9.44698      0.42080         0.041804      0.275932      0.169245
      7.50635      1.90336      0.38694         0.093209     -0.108315     -0.142677
      7.52934      5.70586      0.45542         0.125475     -0.080710     -0.083689
      7.46165      9.40916      0.38763         0.110819      0.024009      0.170745
      0.42625      0.57511      2.23568         0.933434      0.286377     -0.256412
     -0.03132      3.64418      1.94881         0.292707      1.100378     -0.549117
     11.25656      7.56234      2.05911         0.221598      0.089226     -0.059511
      3.90115      0.02932      1.96092        -0.770763      0.450872      0.185726
      3.69808      3.79998      2.01899         0.026453     -0.329769     -0.255229
      3.95635      7.58659      2.01570        -0.325465     -0.195920     -0.292368
      7.57786      0.00552      1.92406        -0.351723     -0.447875      0.122365
      7.74958      3.79510      1.94877        -0.507003      0.156847      0.120270
      7.58128      7.56536      2.04588         0.124223      0.458141     -0.349287
     11.30043      2.05203      4.57773         0.036512     -0.436270      0.090055
      0.03880      5.69822      4.40453        -0.081420     -0.192592      0.174326
      0.01839      9.49420      4.32806        -0.001558     -0.146231      0.202159
      3.63193      1.92072      4.20924        -0.112401     -0.034431     -0.573128
      3.78919      5.65090      4.36749         0.354217      0.100397      0.018524
      3.81822      9.40098      4.44759        -0.164823      0.187314     -0.281012
      7.45948      1.91886      4.38254         0.094568      0.038726      0.242174
      7.57850      5.71288      4.43554        -0.035166      0.114720     -0.130826
      7.58780      9.37910      4.35596         0.203044      0.131958     -0.117401
      1.25276      1.51070      2.43086        -0.633844     -0.540351      0.077691
      1.90718      5.69703      2.79517         0.035521      0.139306      0.152803
      1.94249      9.31110      2.78284        -0.200661      0.665806      0.068286
      5.71615      1.98171      2.78654        -0.691912      0.010779     -0.194109
      5.70145      5.65078      2.79237         0.131041     -0.234576      0.366413
      5.66860      9.53896      2.88133         0.553017     -0.133738     -0.393356
      9.36569      1.72134      2.84544        -0.319432      0.206282      0.425752
      9.47409      5.70093      2.84951        -0.190942      0.007847      0.083618
      9.46485      9.59512      2.73258         0.125712     -0.123915      0.378466
      1.82423     -0.02299      5.03653         0.252516     -0.023341      0.493900
      1.80585      3.76255      5.15589         0.511399      0.228254      0.080673
      1.90764      7.54482      5.22687        -0.109623     -0.255866      0.181775
      5.66782      0.01774      5.21283        -0.214638     -0.044526      0.025883
      5.66878      3.78978      5.21347        -0.158982     -0.133821     -0.041978
      5.72722      7.57477      5.21025        -0.193199     -0.392448      0.405314
      9.43628      0.02354      5.20024         0.132600     -0.468986     -0.138379
      9.38010      3.82497      5.18163         0.115930     -0.018531      0.195220
      9.63706      7.60202      5.26032        -0.457676      0.209471     -0.342387
      1.91255      1.81519      6.64125        -0.030529     -0.061165      0.349388
      1.95995      5.61225      6.78340        -0.170382      0.408901      0.055618
      1.92863      9.45169      6.72962        -0.035942     -0.020412      0.126272
      5.62596      1.88337      6.78633        -0.115370      0.427776     -0.268054
      5.58707      5.65742      6.77889         0.273948      0.229692     -0.029528
      5.85432      9.45607      6.82881        -0.361585     -0.427758     -0.134840
      9.41731      1.89257      6.73768         0.065152      0.241033      0.408380
      9.49113      5.68529      6.81188        -0.066094     -0.226286     -0.255732
      9.22978      9.45350      6.80650         0.549665      0.275965     -0.420004
      1.91657      0.09184      9.12575        -0.075544     -0.324162     -0.124168
      1.83899      3.67618      9.11465         0.403864      0.195727      0.280541
      1.91409      7.60436      9.20759        -0.366162     -0.125027     -0.286376
      5.64491     11.31329      9.17740         0.155129      0.011367     -0.037520
      5.66128      3.84734      9.16145        -0.128930     -0.090967     -0.035845
      5.66603      7.50528      9.15198         0.410053      0.241000     -0.143336
      9.42497     11.20041      9.14744        -0.155896      0.084147      0.053510
      9.42474      3.76364      9.16130        -0.089164      0.338482     -0.364401
      9.50671      7.56929      9.22654        -0.511683      0.290288     -0.038947
      0.01189     11.21252      7.54365        -0.173839      0.086023      0.004643
      0.00759      3.68844      7.53948        -0.449414      0.384241     -0.351897
      0.03548      7.51198      7.64523         0.166908      0.293813     -0.105142
      3.79342     11.28512      7.57336        -0.235259      0.059345     -0.061340
      3.73419      3.73057      7.58916         0.283876      0.009855      0.054867
      3.78921      7.57714      7.58338         0.110460      0.116973     -0.047349
      7.53428      0.17373      7.60293         0.309122     -0.329351      0.114115
      7.54228      3.78422      7.55833         0.121596      0.045426      0.173111
      7.60755      7.40850      7.63417        -0.282155      0.241795     -0.030529
 -----------------------------------------------------------------------------------
    total drift:                                0.076625     -0.103027      0.051114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.39775027 eV

  energy  without entropy=    -1173.39775027  energy(sigma->0) =    -1173.39775027
 
 d Force = 0.1299803E+01[ 0.704E+00, 0.190E+01]  d Energy = 0.1306056E+01-0.625E-02
 d Force =-0.6715290E+02[-0.812E+02,-0.531E+02]  d Ewald  =-0.6704943E+02-0.103E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7877: real time    2.7946


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -1.306056  1 .order   -1.299803   -1.895387   -0.704219
  (g-gl).g = 0.168E+01      g.g   = 0.147E+01  gl.gl    = 0.368E+01
 g(Force)  = 0.147E+01   g(Stress)= 0.000E+00 ortho     =-0.200E-01
 gamma     =   0.45798
 trial     =   1.29351
 opt step  =   2.02234  (harmonic =   2.05823) maximal distance =0.10237742
 next E    = -1173.597266   (d E  =  -1.50557)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0503
    FEWALD:  cpu time    0.0030: real time    0.0030

 real space projection operators:
  total allocation   :      26259.33 KBytes
  max/ min on nodes  :       2196.03       2180.55

    ORTHCH:  cpu time    0.3211: real time    0.3236
     LOOP+:  cpu time 1960.6647: real time 1991.2723


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3272
    SETDIJ:  cpu time    2.4406: real time    2.4426
     EDDAV:  cpu time   58.5520: real time   59.3427
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1292: real time    0.1293
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4422: real time   62.2441

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1944753E+01  (-0.1029999E+02)
 number of electron     852.0000010 magnetization       0.0000004
 augmentation part      164.1674931 magnetization      -0.0129868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25927.65133881
  -exchange      EXHF   =      2655.75490618
  -V(xc)+E(xc)   XCENC  =      3213.16431490
  PAW double counting   =    103766.52668133  -102811.33928446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13533.28620803
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.45298833 eV

  energy without entropy =    -1171.45298833  energy(sigma->0) =    -1171.45298833
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3288: real time    0.3312
    SETDIJ:  cpu time    2.4461: real time    2.4649
     EDDAV:  cpu time   59.1931: real time   59.7754
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1180
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0883: real time   62.6919

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2022388E+01  (-0.9914203E+00)
 number of electron     852.0000014 magnetization       0.0000000
 augmentation part      164.1234417 magnetization      -0.0093419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25928.01685665
  -exchange      EXHF   =      2656.22740077
  -V(xc)+E(xc)   XCENC  =      3213.15615895
  PAW double counting   =    103833.85079690  -102878.51608636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.55473096
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.47537679 eV

  energy without entropy =    -1173.47537679  energy(sigma->0) =    -1173.47537679
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3180
    SETDIJ:  cpu time    2.4499: real time    2.4507
     EDDAV:  cpu time   60.1325: real time   61.0031
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1263: real time    0.1273
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.0286: real time   63.9014

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1288065E+00  (-0.1100464E+00)
 number of electron     852.0000016 magnetization       0.0000002
 augmentation part      164.1092687 magnetization      -0.0083264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25932.80108167
  -exchange      EXHF   =      2656.81742914
  -V(xc)+E(xc)   XCENC  =      3213.30418825
  PAW double counting   =    103890.30091011  -102934.56981816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13532.03375154
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.60418330 eV

  energy without entropy =    -1173.60418330  energy(sigma->0) =    -1173.60418330
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3208: real time    0.3284
    SETDIJ:  cpu time    2.4304: real time    2.4466
     EDDAV:  cpu time   59.0769: real time   59.8398
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1238
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.9547: real time   62.7413

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1250835E-01  (-0.1388920E-01)
 number of electron     852.0000017 magnetization       0.0000001
 augmentation part      164.0957636 magnetization      -0.0072710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25935.64180465
  -exchange      EXHF   =      2656.65484166
  -V(xc)+E(xc)   XCENC  =      3213.35956293
  PAW double counting   =    103920.94250258  -102964.86177684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.42294119
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.59167495 eV

  energy without entropy =    -1173.59167495  energy(sigma->0) =    -1173.59167495
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3235
    SETDIJ:  cpu time    2.4292: real time    2.4299
     EDDAV:  cpu time   58.4299: real time   58.9397
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1210
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3030: real time   61.8164

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.8316223E-02  (-0.3051762E-02)
 number of electron     852.0000018 magnetization       0.0000002
 augmentation part      164.0897124 magnetization      -0.0066751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.10874966
  -exchange      EXHF   =      2656.56277244
  -V(xc)+E(xc)   XCENC  =      3213.37588381
  PAW double counting   =    103942.53712581  -102986.15407361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.17425808
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58335872 eV

  energy without entropy =    -1173.58335872  energy(sigma->0) =    -1173.58335872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3158: real time    0.3204
    SETDIJ:  cpu time    2.4379: real time    2.4508
     EDDAV:  cpu time   59.9375: real time   60.7062
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.1267: real time    0.1271
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.8209: real time   63.6077

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2741143E-02  (-0.9646337E-03)
 number of electron     852.0000018 magnetization       0.0000001
 augmentation part      164.0929947 magnetization      -0.0064635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.70773240
  -exchange      EXHF   =      2656.57696262
  -V(xc)+E(xc)   XCENC  =      3213.38521278
  PAW double counting   =    103956.30961424  -102999.78181561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.74079978
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58061758 eV

  energy without entropy =    -1173.58061758  energy(sigma->0) =    -1173.58061758
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3235: real time    0.3264
    SETDIJ:  cpu time    2.4254: real time    2.4384
     EDDAV:  cpu time   58.6935: real time   59.5506
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1248
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.5678: real time   62.4425

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.2871957E-03  (-0.5691712E-03)
 number of electron     852.0000018 magnetization       0.0000001
 augmentation part      164.0951524 magnetization      -0.0067728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.96060834
  -exchange      EXHF   =      2656.57304884
  -V(xc)+E(xc)   XCENC  =      3213.39102560
  PAW double counting   =    103963.19767517  -103006.63073575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.52867647
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58033039 eV

  energy without entropy =    -1173.58033039  energy(sigma->0) =    -1173.58033039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3270
    SETDIJ:  cpu time    2.4302: real time    2.4437
     EDDAV:  cpu time   58.7939: real time   59.2985
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1222
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6720: real time   62.1937

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.6024627E-03  (-0.4664587E-03)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0967117 magnetization      -0.0068732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25938.04393050
  -exchange      EXHF   =      2656.56037255
  -V(xc)+E(xc)   XCENC  =      3213.39400752
  PAW double counting   =    103966.63479568  -103010.06905773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.43506094
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58093285 eV

  energy without entropy =    -1173.58093285  energy(sigma->0) =    -1173.58093285
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3180
    SETDIJ:  cpu time    2.4387: real time    2.4407
     EDDAV:  cpu time   58.8221: real time   59.5276
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1210
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7013: real time   62.4098

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) :-0.6088318E-03  (-0.3491524E-03)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976593 magnetization      -0.0070013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25938.02061950
  -exchange      EXHF   =      2656.55673998
  -V(xc)+E(xc)   XCENC  =      3213.39591502
  PAW double counting   =    103968.09310987  -103011.55108277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.43354485
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58154168 eV

  energy without entropy =    -1173.58154168  energy(sigma->0) =    -1173.58154168
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3169: real time    0.3181
    SETDIJ:  cpu time    2.4366: real time    2.4391
     EDDAV:  cpu time   59.3332: real time   60.0444
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1184: real time    0.1203
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.2072: real time   62.9241

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.3978252E-03  (-0.1891070E-03)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0981818 magnetization      -0.0070971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.94178830
  -exchange      EXHF   =      2656.55499125
  -V(xc)+E(xc)   XCENC  =      3213.39672374
  PAW double counting   =    103968.47880946  -103011.96553358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.48308263
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58193951 eV

  energy without entropy =    -1173.58193951  energy(sigma->0) =    -1173.58193951
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3137: real time    0.3251
    SETDIJ:  cpu time    2.4252: real time    2.4419
     EDDAV:  cpu time   59.7396: real time   60.3871
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1269: real time    0.1278
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   62.6090: real time   63.2854

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1927150E-03  (-0.9028403E-04)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0984264 magnetization      -0.0071851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.85713432
  -exchange      EXHF   =      2656.55244667
  -V(xc)+E(xc)   XCENC  =      3213.39667029
  PAW double counting   =    103968.36495132  -103011.87472038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.54228637
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58213222 eV

  energy without entropy =    -1173.58213222  energy(sigma->0) =    -1173.58213222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3253: real time    0.3274
    SETDIJ:  cpu time    2.4633: real time    2.4726
     EDDAV:  cpu time   58.3430: real time   59.1830
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1247: real time    0.1252
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.2592: real time   62.1113

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.8853640E-04  (-0.3923184E-04)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0983625 magnetization      -0.0072584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.79620549
  -exchange      EXHF   =      2656.55196246
  -V(xc)+E(xc)   XCENC  =      3213.39667213
  PAW double counting   =    103968.12850868  -103011.65246672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.58863237
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58222076 eV

  energy without entropy =    -1173.58222076  energy(sigma->0) =    -1173.58222076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3216
    SETDIJ:  cpu time    2.4303: real time    2.4423
     EDDAV:  cpu time   57.9983: real time   59.1112
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1258: real time    0.1264
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8768: real time   62.0039

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.6286823E-04  (-0.1504461E-04)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0982896 magnetization      -0.0072753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.75468324
  -exchange      EXHF   =      2656.55274587
  -V(xc)+E(xc)   XCENC  =      3213.39670100
  PAW double counting   =    103967.92657478  -103011.45753290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62402969
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58228363 eV

  energy without entropy =    -1173.58228363  energy(sigma->0) =    -1173.58228363
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3222
    SETDIJ:  cpu time    2.4376: real time    2.4500
     EDDAV:  cpu time   57.8943: real time   58.6531
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1248
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7762: real time   61.5525

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6700288E-04  (-0.8602045E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0981576 magnetization      -0.0072541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.73031511
  -exchange      EXHF   =      2656.55346799
  -V(xc)+E(xc)   XCENC  =      3213.39662735
  PAW double counting   =    103967.79708719  -103011.33048101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.64667760
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58235063 eV

  energy without entropy =    -1173.58235063  energy(sigma->0) =    -1173.58235063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3309
    SETDIJ:  cpu time    2.4200: real time    2.4432
     EDDAV:  cpu time   57.4558: real time   57.9837
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1280: real time    0.1290
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.3276: real time   60.8893

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7208477E-04  (-0.7872883E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0980371 magnetization      -0.0071940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.72100595
  -exchange      EXHF   =      2656.55382480
  -V(xc)+E(xc)   XCENC  =      3213.39646826
  PAW double counting   =    103967.74594159  -103011.27850358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.65708840
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58242271 eV

  energy without entropy =    -1173.58242271  energy(sigma->0) =    -1173.58242271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3268: real time    0.3290
    SETDIJ:  cpu time    2.4527: real time    2.4626
     EDDAV:  cpu time   58.7041: real time   59.5108
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1189: real time    0.1192
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6047: real time   62.4239

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.6983947E-04  (-0.7424366E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0979076 magnetization      -0.0071356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.72379358
  -exchange      EXHF   =      2656.55415768
  -V(xc)+E(xc)   XCENC  =      3213.39635041
  PAW double counting   =    103967.77267747  -103011.30234707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.65747802
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58249255 eV

  energy without entropy =    -1173.58249255  energy(sigma->0) =    -1173.58249255
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3261
    SETDIJ:  cpu time    2.4454: real time    2.4560
     EDDAV:  cpu time   56.5876: real time   57.2496
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1202
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.4749: real time   60.1542

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6231215E-04  (-0.6116552E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977996 magnetization      -0.0070753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.73282168
  -exchange      EXHF   =      2656.55441907
  -V(xc)+E(xc)   XCENC  =      3213.39627260
  PAW double counting   =    103967.83485464  -103011.36088160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.65233845
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58255486 eV

  energy without entropy =    -1173.58255486  energy(sigma->0) =    -1173.58255486
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3228: real time    0.3233
    SETDIJ:  cpu time    2.4386: real time    2.4455
     EDDAV:  cpu time   57.0949: real time   57.8515
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1274: real time    0.1274
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.9860: real time   60.7500

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5376643E-04  (-0.4610198E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977254 magnetization      -0.0070254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.74375011
  -exchange      EXHF   =      2656.55473028
  -V(xc)+E(xc)   XCENC  =      3213.39625092
  PAW double counting   =    103967.92055844  -103011.44309409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.64524464
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58260863 eV

  energy without entropy =    -1173.58260863  energy(sigma->0) =    -1173.58260863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3184
    SETDIJ:  cpu time    2.4331: real time    2.4351
     EDDAV:  cpu time   57.4266: real time   58.0349
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1231
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   60.3048: real time   60.9163

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4643279E-04  (-0.3442019E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976778 magnetization      -0.0069816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.75422386
  -exchange      EXHF   =      2656.55489530
  -V(xc)+E(xc)   XCENC  =      3213.39626134
  PAW double counting   =    103967.99760611  -103011.51728033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.63785420
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58265506 eV

  energy without entropy =    -1173.58265506  energy(sigma->0) =    -1173.58265506
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3247
    SETDIJ:  cpu time    2.4482: real time    2.4499
     EDDAV:  cpu time   57.5315: real time   58.2781
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1234
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.4287: real time   61.1786

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4063410E-04  (-0.2637947E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976702 magnetization      -0.0069365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.76231978
  -exchange      EXHF   =      2656.55497486
  -V(xc)+E(xc)   XCENC  =      3213.39627607
  PAW double counting   =    103968.06108148  -103011.57871138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.63193752
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58269570 eV

  energy without entropy =    -1173.58269570  energy(sigma->0) =    -1173.58269570
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3207
    SETDIJ:  cpu time    2.4256: real time    2.4347
     EDDAV:  cpu time   56.9908: real time   57.5021
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1262: real time    0.1263
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.8643: real time   60.3863

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.3596141E-04  (-0.2189364E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976586 magnetization      -0.0069056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.76810446
  -exchange      EXHF   =      2656.55499110
  -V(xc)+E(xc)   XCENC  =      3213.39629247
  PAW double counting   =    103968.09975863  -103011.61622641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62738355
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58273166 eV

  energy without entropy =    -1173.58273166  energy(sigma->0) =    -1173.58273166
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3284: real time    0.3301
    SETDIJ:  cpu time    2.4562: real time    2.4654
     EDDAV:  cpu time   56.1913: real time   56.8722
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1205
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.0986: real time   59.7904

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.3193437E-04  (-0.1911233E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976801 magnetization      -0.0068795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77135024
  -exchange      EXHF   =      2656.55500178
  -V(xc)+E(xc)   XCENC  =      3213.39629468
  PAW double counting   =    103968.12548331  -103011.64138371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62474997
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58276359 eV

  energy without entropy =    -1173.58276359  energy(sigma->0) =    -1173.58276359
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3183
    SETDIJ:  cpu time    2.4517: real time    2.4547
     EDDAV:  cpu time   57.8357: real time   58.6250
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1211
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7288: real time   61.5215

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2838374E-04  (-0.1683288E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976850 magnetization      -0.0068587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77339786
  -exchange      EXHF   =      2656.55499752
  -V(xc)+E(xc)   XCENC  =      3213.39630052
  PAW double counting   =    103968.13312913  -103011.64890872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62285314
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58279198 eV

  energy without entropy =    -1173.58279198  energy(sigma->0) =    -1173.58279198
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3182
    SETDIJ:  cpu time    2.4464: real time    2.4495
     EDDAV:  cpu time   57.5661: real time   58.6712
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1199
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.4524: real time   61.5612

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2514174E-04  (-0.1472306E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976951 magnetization      -0.0068385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77421445
  -exchange      EXHF   =      2656.55501782
  -V(xc)+E(xc)   XCENC  =      3213.39629499
  PAW double counting   =    103968.13738111  -103011.65318816
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62204899
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58281712 eV

  energy without entropy =    -1173.58281712  energy(sigma->0) =    -1173.58281712
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3241
    SETDIJ:  cpu time    2.4319: real time    2.4415
     EDDAV:  cpu time   57.7273: real time   58.4393
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1223
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   60.6063: real time   61.3310

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2225309E-04  (-0.1333040E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976987 magnetization      -0.0068175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77464326
  -exchange      EXHF   =      2656.55501271
  -V(xc)+E(xc)   XCENC  =      3213.39628278
  PAW double counting   =    103968.13374939  -103011.64970124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62148032
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58283937 eV

  energy without entropy =    -1173.58283937  energy(sigma->0) =    -1173.58283937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3287: real time    0.3325
    SETDIJ:  cpu time    2.4281: real time    2.4409
     EDDAV:  cpu time   57.3974: real time   58.0745
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1192
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.2756: real time   60.9692

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1969119E-04  (-0.1200996E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977069 magnetization      -0.0067991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77481238
  -exchange      EXHF   =      2656.55505156
  -V(xc)+E(xc)   XCENC  =      3213.39626928
  PAW double counting   =    103968.13188625  -103011.64794043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62125390
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58285906 eV

  energy without entropy =    -1173.58285906  energy(sigma->0) =    -1173.58285906
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3240
    SETDIJ:  cpu time    2.4233: real time    2.4608
     EDDAV:  cpu time   56.5362: real time   57.0611
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.4050: real time   59.9679

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1744299E-04  (-0.1082911E-05)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977044 magnetization      -0.0067812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77525484
  -exchange      EXHF   =      2656.55506517
  -V(xc)+E(xc)   XCENC  =      3213.39625624
  PAW double counting   =    103968.12814353  -103011.64431385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62071333
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58287651 eV

  energy without entropy =    -1173.58287651  energy(sigma->0) =    -1173.58287651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3176
    SETDIJ:  cpu time    2.4369: real time    2.4376
     EDDAV:  cpu time   57.0337: real time   57.7827
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1273: real time    0.1286
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.9170: real time   60.6687

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1543571E-04  (-0.9712275E-06)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977063 magnetization      -0.0067632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77566222
  -exchange      EXHF   =      2656.55509988
  -V(xc)+E(xc)   XCENC  =      3213.39623994
  PAW double counting   =    103968.12817659  -103011.64435358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.62033313
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58289194 eV

  energy without entropy =    -1173.58289194  energy(sigma->0) =    -1173.58289194
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3227: real time    0.3252
    SETDIJ:  cpu time    2.4718: real time    2.5045
     EDDAV:  cpu time   56.0944: real time   57.5033
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1194
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.0090: real time   60.4546

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1368241E-04  (-0.8936797E-06)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977017 magnetization      -0.0067461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77639270
  -exchange      EXHF   =      2656.55511504
  -V(xc)+E(xc)   XCENC  =      3213.39622653
  PAW double counting   =    103968.12749883  -103011.64366845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.61962544
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58290562 eV

  energy without entropy =    -1173.58290562  energy(sigma->0) =    -1173.58290562
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3145: real time    0.3179
    SETDIJ:  cpu time    2.4257: real time    2.4351
     EDDAV:  cpu time   56.1275: real time   56.7250
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1197
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   58.9896: real time   59.6000

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1213583E-04  (-0.8044866E-06)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0977024 magnetization      -0.0067292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77708244
  -exchange      EXHF   =      2656.55516032
  -V(xc)+E(xc)   XCENC  =      3213.39621536
  PAW double counting   =    103968.12984518  -103011.64593677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.61905997
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58291776 eV

  energy without entropy =    -1173.58291776  energy(sigma->0) =    -1173.58291776
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3842: real time    0.3973
    SETDIJ:  cpu time    2.4591: real time    2.4760
     EDDAV:  cpu time   56.4081: real time   56.8258
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1209
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.3746: real time   59.8223

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1076910E-04  (-0.7151600E-06)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976963 magnetization      -0.0067140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77799635
  -exchange      EXHF   =      2656.55518068
  -V(xc)+E(xc)   XCENC  =      3213.39620811
  PAW double counting   =    103968.13159737  -103011.64762224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.61823666
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58292853 eV

  energy without entropy =    -1173.58292853  energy(sigma->0) =    -1173.58292853
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3243: real time    0.3247
    SETDIJ:  cpu time    2.4358: real time    2.4498
     EDDAV:  cpu time   55.4993: real time   57.0255
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.2604: real time   59.8010

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.9536583E-05  (-0.6265962E-06)
 number of electron     852.0000019 magnetization       0.0000001
 augmentation part      164.0976963 magnetization      -0.0067140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58065.43918231
  -Hartree energ DENC   =    -25937.77872420
  -exchange      EXHF   =      2656.55520423
  -V(xc)+E(xc)   XCENC  =      3213.39619643
  PAW double counting   =    103968.13513822  -103011.65105476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.61763854
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.58293807 eV

  energy without entropy =    -1173.58293807  energy(sigma->0) =    -1173.58293807
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0419       2 -72.4832       3 -72.1785       4 -72.3695       5 -72.4645
       6 -71.8975       7 -72.5199       8 -72.6115       9 -72.4293      10 -71.6012
      11 -72.4919      12 -72.5103      13 -72.2999      14 -72.3223      15 -72.4011
      16 -72.4005      17 -72.5756      18 -72.5863      19 -72.2760      20 -72.5735
      21 -72.3658      22 -72.3387      23 -72.5618      24 -72.4574      25 -72.4654
      26 -72.4100      27 -72.2567      28 -72.2852      29 -72.4752      30 -72.5210
      31 -72.4238      32 -72.4740      33 -72.0913      34 -72.3664      35 -72.6824
      36 -64.0686      37 -63.7929      38 -64.4964      39 -64.2266      40 -63.8997
      41 -64.1101      42 -64.0174      43 -64.2469      44 -64.3212      45 -68.7862
      46 -63.0927      47 -64.7853      48 -64.1540      49 -64.1250      50 -64.1071
      51 -64.2335      52 -64.0086      53 -64.4413      54 -63.9339      55 -63.8753
      56 -64.2503      57 -64.3084      58 -63.9271      59 -64.2926      60 -63.9985
      61 -64.1509      62 -64.1715      63 -68.9742      64 -63.9542      65 -64.5557
      66 -64.6928      67 -63.9857      68 -64.1383      69 -63.6251      70 -63.9213
      71 -64.1990      72 -64.3948      73 -64.0675      74 -64.0103      75 -64.2803
      76 -64.1479      77 -64.0532      78 -64.3288      79 -64.1129      80 -64.1565
      81 -64.3521      82 -64.2543      83 -64.2423      84 -64.1143      85 -64.2249
      86 -64.2245      87 -63.9782      88 -64.1330      89 -64.1573      90 -64.4196
      91 -63.8112      92 -64.1290      93 -64.0077      94 -63.9463      95 -64.1143
      96 -64.2430      97 -63.9499      98 -64.0967      99 -64.4910     100 -64.0080
     101 -64.3397     102 -64.1858     103 -63.9611     104 -64.1633     105 -64.1094
     106 -64.0085     107 -64.1946
 
 
 
 E-fermi :   3.0191     XC(G=0):  -8.7467     alpha+bet :-12.3988

 Fermi energy:         3.0191096093

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6286      1.00000
      2     -58.5702      1.00000
      3     -58.5600      1.00000
      4     -58.5369      1.00000
      5     -58.5288      1.00000
      6     -58.5156      1.00000
      7     -58.5129      1.00000
      8     -58.4910      1.00000
      9     -58.4726      1.00000
     10     -58.4723      1.00000
     11     -58.4598      1.00000
     12     -58.4550      1.00000
     13     -58.4445      1.00000
     14     -58.4420      1.00000
     15     -58.4299      1.00000
     16     -58.4234      1.00000
     17     -58.4158      1.00000
     18     -58.3830      1.00000
     19     -58.3823      1.00000
     20     -58.3739      1.00000
     21     -58.3554      1.00000
     22     -58.3381      1.00000
     23     -58.3276      1.00000
     24     -58.3262      1.00000
     25     -58.3048      1.00000
     26     -58.2914      1.00000
     27     -58.2849      1.00000
     28     -58.2652      1.00000
     29     -58.2564      1.00000
     30     -58.2402      1.00000
     31     -58.2239      1.00000
     32     -58.0724      1.00000
     33     -58.0131      1.00000
     34     -57.9061      1.00000
     35     -57.5929      1.00000
     36     -33.4035      1.00000
     37     -33.3673      1.00000
     38     -33.3600      1.00000
     39     -33.3415      1.00000
     40     -33.3262      1.00000
     41     -33.2910      1.00000
     42     -33.2847      1.00000
     43     -33.2798      1.00000
     44     -33.2751      1.00000
     45     -33.2621      1.00000
     46     -33.2533      1.00000
     47     -33.2483      1.00000
     48     -33.2420      1.00000
     49     -33.2343      1.00000
     50     -33.2073      1.00000
     51     -33.1984      1.00000
     52     -33.1969      1.00000
     53     -33.1925      1.00000
     54     -33.1842      1.00000
     55     -33.1820      1.00000
     56     -33.1773      1.00000
     57     -33.1736      1.00000
     58     -33.1683      1.00000
     59     -33.1488      1.00000
     60     -33.1396      1.00000
     61     -33.1327      1.00000
     62     -33.1279      1.00000
     63     -33.1236      1.00000
     64     -33.1221      1.00000
     65     -33.1104      1.00000
     66     -33.1060      1.00000
     67     -33.0992      1.00000
     68     -33.0963      1.00000
     69     -33.0927      1.00000
     70     -33.0891      1.00000
     71     -33.0833      1.00000
     72     -33.0764      1.00000
     73     -33.0712      1.00000
     74     -33.0663      1.00000
     75     -33.0640      1.00000
     76     -33.0614      1.00000
     77     -33.0550      1.00000
     78     -33.0514      1.00000
     79     -33.0475      1.00000
     80     -33.0437      1.00000
     81     -33.0371      1.00000
     82     -33.0356      1.00000
     83     -33.0290      1.00000
     84     -33.0239      1.00000
     85     -33.0188      1.00000
     86     -33.0123      1.00000
     87     -33.0097      1.00000
     88     -32.9988      1.00000
     89     -32.9967      1.00000
     90     -32.9934      1.00000
     91     -32.9871      1.00000
     92     -32.9808      1.00000
     93     -32.9790      1.00000
     94     -32.9720      1.00000
     95     -32.9660      1.00000
     96     -32.9612      1.00000
     97     -32.9585      1.00000
     98     -32.9541      1.00000
     99     -32.9517      1.00000
    100     -32.9442      1.00000
    101     -32.9426      1.00000
    102     -32.9410      1.00000
    103     -32.9303      1.00000
    104     -32.9288      1.00000
    105     -32.9262      1.00000
    106     -32.9202      1.00000
    107     -32.9159      1.00000
    108     -32.9129      1.00000
    109     -32.9052      1.00000
    110     -32.9002      1.00000
    111     -32.8914      1.00000
    112     -32.8809      1.00000
    113     -32.8767      1.00000
    114     -32.8686      1.00000
    115     -32.8596      1.00000
    116     -32.8564      1.00000
    117     -32.8502      1.00000
    118     -32.8417      1.00000
    119     -32.8392      1.00000
    120     -32.8343      1.00000
    121     -32.8283      1.00000
    122     -32.8191      1.00000
    123     -32.8016      1.00000
    124     -32.7951      1.00000
    125     -32.7890      1.00000
    126     -32.7710      1.00000
    127     -32.7591      1.00000
    128     -32.7484      1.00000
    129     -32.7167      1.00000
    130     -32.6899      1.00000
    131     -32.6731      1.00000
    132     -32.6300      1.00000
    133     -32.6183      1.00000
    134     -32.5910      1.00000
    135     -32.5460      1.00000
    136     -32.5409      1.00000
    137     -32.4669      1.00000
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    567      10.2295      0.00000
    568      10.2645      0.00000
 Fermi energy:         3.0191096093

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6286      1.00000
      2     -58.5702      1.00000
      3     -58.5603      1.00000
      4     -58.5369      1.00000
      5     -58.5288      1.00000
      6     -58.5136      1.00000
      7     -58.5129      1.00000
      8     -58.4904      1.00000
      9     -58.4731      1.00000
     10     -58.4721      1.00000
     11     -58.4604      1.00000
     12     -58.4568      1.00000
     13     -58.4521      1.00000
     14     -58.4420      1.00000
     15     -58.4298      1.00000
     16     -58.4250      1.00000
     17     -58.4161      1.00000
     18     -58.3831      1.00000
     19     -58.3823      1.00000
     20     -58.3739      1.00000
     21     -58.3556      1.00000
     22     -58.3381      1.00000
     23     -58.3280      1.00000
     24     -58.3265      1.00000
     25     -58.3048      1.00000
     26     -58.2915      1.00000
     27     -58.2811      1.00000
     28     -58.2651      1.00000
     29     -58.2565      1.00000
     30     -58.2406      1.00000
     31     -58.2244      1.00000
     32     -58.0694      1.00000
     33     -58.0202      1.00000
     34     -57.9083      1.00000
     35     -57.6245      1.00000
     36     -33.4028      1.00000
     37     -33.3674      1.00000
     38     -33.3616      1.00000
     39     -33.3416      1.00000
     40     -33.3263      1.00000
     41     -33.2934      1.00000
     42     -33.2848      1.00000
     43     -33.2796      1.00000
     44     -33.2751      1.00000
     45     -33.2625      1.00000
     46     -33.2532      1.00000
     47     -33.2483      1.00000
     48     -33.2420      1.00000
     49     -33.2348      1.00000
     50     -33.2081      1.00000
     51     -33.1990      1.00000
     52     -33.1975      1.00000
     53     -33.1928      1.00000
     54     -33.1840      1.00000
     55     -33.1827      1.00000
     56     -33.1780      1.00000
     57     -33.1739      1.00000
     58     -33.1685      1.00000
     59     -33.1485      1.00000
     60     -33.1397      1.00000
     61     -33.1329      1.00000
     62     -33.1283      1.00000
     63     -33.1237      1.00000
     64     -33.1226      1.00000
     65     -33.1105      1.00000
     66     -33.1062      1.00000
     67     -33.0996      1.00000
     68     -33.0966      1.00000
     69     -33.0934      1.00000
     70     -33.0893      1.00000
     71     -33.0846      1.00000
     72     -33.0765      1.00000
     73     -33.0743      1.00000
     74     -33.0675      1.00000
     75     -33.0646      1.00000
     76     -33.0617      1.00000
     77     -33.0567      1.00000
     78     -33.0515      1.00000
     79     -33.0479      1.00000
     80     -33.0444      1.00000
     81     -33.0382      1.00000
     82     -33.0361      1.00000
     83     -33.0291      1.00000
     84     -33.0243      1.00000
     85     -33.0189      1.00000
     86     -33.0133      1.00000
     87     -33.0100      1.00000
     88     -32.9994      1.00000
     89     -32.9970      1.00000
     90     -32.9948      1.00000
     91     -32.9870      1.00000
     92     -32.9809      1.00000
     93     -32.9772      1.00000
     94     -32.9707      1.00000
     95     -32.9660      1.00000
     96     -32.9622      1.00000
     97     -32.9597      1.00000
     98     -32.9543      1.00000
     99     -32.9517      1.00000
    100     -32.9443      1.00000
    101     -32.9429      1.00000
    102     -32.9410      1.00000
    103     -32.9309      1.00000
    104     -32.9291      1.00000
    105     -32.9261      1.00000
    106     -32.9199      1.00000
    107     -32.9159      1.00000
    108     -32.9131      1.00000
    109     -32.9052      1.00000
    110     -32.9001      1.00000
    111     -32.8911      1.00000
    112     -32.8810      1.00000
    113     -32.8767      1.00000
    114     -32.8687      1.00000
    115     -32.8602      1.00000
    116     -32.8568      1.00000
    117     -32.8503      1.00000
    118     -32.8419      1.00000
    119     -32.8395      1.00000
    120     -32.8344      1.00000
    121     -32.8284      1.00000
    122     -32.8192      1.00000
    123     -32.8014      1.00000
    124     -32.7952      1.00000
    125     -32.7876      1.00000
    126     -32.7710      1.00000
    127     -32.7591      1.00000
    128     -32.7487      1.00000
    129     -32.7171      1.00000
    130     -32.6869      1.00000
    131     -32.6717      1.00000
    132     -32.6349      1.00000
    133     -32.6262      1.00000
    134     -32.5989      1.00000
    135     -32.5474      1.00000
    136     -32.5423      1.00000
    137     -32.4682      1.00000
    138     -32.4183      1.00000
    139     -32.2347      1.00000
    140     -32.1746      1.00000
    141     -26.5659      1.00000
    142     -17.1781      1.00000
    143     -16.8454      1.00000
    144     -16.8092      1.00000
    145     -16.7522      1.00000
    146     -16.7223      1.00000
    147     -16.6031      1.00000
    148     -16.5947      1.00000
    149     -16.5655      1.00000
    150     -16.5113      1.00000
    151     -16.4733      1.00000
    152     -16.3735      1.00000
    153     -16.3003      1.00000
    154     -16.2596      1.00000
    155     -16.2556      1.00000
    156     -16.1503      1.00000
    157     -16.1301      1.00000
    158     -16.1142      1.00000
    159     -16.0561      1.00000
    160     -16.0392      1.00000
    161     -16.0244      1.00000
    162     -16.0093      1.00000
    163     -15.9959      1.00000
    164     -15.9603      1.00000
    165     -15.9522      1.00000
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    182     -15.6462      1.00000
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    208     -15.1286      1.00000
    209     -15.1064      1.00000
    210     -14.8737      1.00000
    211     -13.9526      1.00000
    212     -13.6267      1.00000
    213      -6.5588      1.00000
    214      -6.3231      1.00000
    215      -4.7600      1.00000
    216      -3.0912      1.00000
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    218      -3.0295      1.00000
    219      -3.0218      1.00000
    220      -2.9956      1.00000
    221      -2.9804      1.00000
    222      -2.9707      1.00000
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    224      -2.9324      1.00000
    225      -2.9119      1.00000
    226      -2.8673      1.00000
    227      -2.8443      1.00000
    228      -2.8148      1.00000
    229      -2.8092      1.00000
    230      -2.8030      1.00000
    231      -2.7750      1.00000
    232      -2.7593      1.00000
    233      -2.7115      1.00000
    234      -2.6861      1.00000
    235      -2.6045      1.00000
    236      -2.5927      1.00000
    237      -2.5688      1.00000
    238      -2.4748      1.00000
    239      -2.4111      1.00000
    240      -2.3782      1.00000
    241      -2.3582      1.00000
    242      -2.3071      1.00000
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    245      -2.1377      1.00000
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    262      -1.7928      1.00000
    263      -1.7830      1.00000
    264      -1.7583      1.00000
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    266      -1.7186      1.00000
    267      -1.7102      1.00000
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    270      -1.6677      1.00000
    271      -1.6553      1.00000
    272      -1.6327      1.00000
    273      -1.6171      1.00000
    274      -1.5998      1.00000
    275      -1.5773      1.00000
    276      -1.5605      1.00000
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    279      -1.4571      1.00000
    280      -1.4462      1.00000
    281      -1.4024      1.00000
    282      -1.3696      1.00000
    283      -1.3585      1.00000
    284      -1.3508      1.00000
    285      -1.3192      1.00000
    286      -1.3030      1.00000
    287      -1.2767      1.00000
    288      -1.2561      1.00000
    289      -1.2378      1.00000
    290      -1.2300      1.00000
    291      -1.2229      1.00000
    292      -1.2059      1.00000
    293      -1.1920      1.00000
    294      -1.1697      1.00000
    295      -1.1585      1.00000
    296      -1.1440      1.00000
    297      -1.1345      1.00000
    298      -1.0910      1.00000
    299      -1.0722      1.00000
    300      -1.0710      1.00000
    301      -1.0546      1.00000
    302      -1.0521      1.00000
    303      -1.0348      1.00000
    304      -1.0242      1.00000
    305      -1.0110      1.00000
    306      -0.9960      1.00000
    307      -0.9883      1.00000
    308      -0.9659      1.00000
    309      -0.9364      1.00000
    310      -0.9332      1.00000
    311      -0.9141      1.00000
    312      -0.9049      1.00000
    313      -0.8830      1.00000
    314      -0.8554      1.00000
    315      -0.8194      1.00000
    316      -0.7993      1.00000
    317      -0.7655      1.00000
    318      -0.7498      1.00000
    319      -0.7433      1.00000
    320      -0.7310      1.00000
    321      -0.7033      1.00000
    322      -0.6674      1.00000
    323      -0.6053      1.00000
    324      -0.5918      1.00000
    325      -0.5428      1.00000
    326      -0.4603      1.00000
    327      -0.3895      1.00000
    328      -0.3257      1.00000
    329      -0.2749      1.00000
    330      -0.2221      1.00000
    331      -0.1872      1.00000
    332      -0.1517      1.00000
    333      -0.1309      1.00000
    334      -0.1204      1.00000
    335      -0.1147      1.00000
    336      -0.0931      1.00000
    337      -0.0841      1.00000
    338      -0.0681      1.00000
    339      -0.0581      1.00000
    340      -0.0273      1.00000
    341      -0.0151      1.00000
    342      -0.0079      1.00000
    343       0.0288      1.00000
    344       0.0423      1.00000
    345       0.0947      1.00000
    346       0.1379      1.00000
    347       0.1700      1.00000
    348       0.2133      1.00000
    349       0.2401      1.00000
    350       0.2834      1.00000
    351       0.3359      1.00000
    352       0.3727      1.00000
    353       0.4077      1.00000
    354       0.4111      1.00000
    355       0.4430      1.00000
    356       0.4641      1.00000
    357       0.4707      1.00000
    358       0.4998      1.00000
    359       0.5230      1.00000
    360       0.5546      1.00000
    361       0.5553      1.00000
    362       0.5877      1.00000
    363       0.6038      1.00000
    364       0.6464      1.00000
    365       0.6623      1.00000
    366       0.6729      1.00000
    367       0.7003      1.00000
    368       0.7458      1.00000
    369       0.7625      1.00000
    370       0.7755      1.00000
    371       0.8311      1.00000
    372       0.8378      1.00000
    373       0.8530      1.00000
    374       0.9030      1.00000
    375       0.9462      1.00000
    376       0.9743      1.00000
    377       1.0055      1.00000
    378       1.0288      1.00000
    379       1.0904      1.00000
    380       1.1271      1.00000
    381       1.1589      1.00000
    382       1.1876      1.00000
    383       1.1928      1.00000
    384       1.2159      1.00000
    385       1.2281      1.00000
    386       1.2680      1.00000
    387       1.2730      1.00000
    388       1.3003      1.00000
    389       1.3076      1.00000
    390       1.3201      1.00000
    391       1.3428      1.00000
    392       1.3650      1.00000
    393       1.3803      1.00000
    394       1.3831      1.00000
    395       1.4066      1.00000
    396       1.4163      1.00000
    397       1.4300      1.00000
    398       1.4647      1.00000
    399       1.4781      1.00000
    400       1.4838      1.00000
    401       1.4988      1.00000
    402       1.5282      1.00000
    403       1.5373      1.00000
    404       1.5638      1.00000
    405       1.5987      1.00000
    406       1.6187      1.00000
    407       1.6558      1.00000
    408       1.6725      1.00000
    409       1.7204      1.00000
    410       1.7526      1.00000
    411       1.7982      1.00000
    412       1.8398      1.00000
    413       1.9101      1.00000
    414       1.9297      1.00000
    415       1.9476      1.00000
    416       1.9832      1.00000
    417       2.0102      1.00000
    418       2.0263      1.00000
    419       2.0582      1.00000
    420       2.0650      1.00000
    421       2.0764      1.00000
    422       2.1381      1.00000
    423       2.1886      1.00000
    424       2.2032      1.00000
    425       2.6114      1.00000
    426       2.7611      1.00000
    427       4.2054      0.00000
    428       6.0343      0.00000
    429       6.3646      0.00000
    430       6.4114      0.00000
    431       6.7209      0.00000
    432       6.8445      0.00000
    433       6.8625      0.00000
    434       6.8739      0.00000
    435       6.8895      0.00000
    436       6.8954      0.00000
    437       6.9231      0.00000
    438       6.9499      0.00000
    439       6.9592      0.00000
    440       6.9723      0.00000
    441       6.9806      0.00000
    442       6.9981      0.00000
    443       7.0157      0.00000
    444       7.0436      0.00000
    445       7.0492      0.00000
    446       7.0649      0.00000
    447       7.0933      0.00000
    448       7.1051      0.00000
    449       7.1194      0.00000
    450       7.1371      0.00000
    451       7.1691      0.00000
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    454       7.1981      0.00000
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    456       7.2191      0.00000
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    460       7.2806      0.00000
    461       7.2938      0.00000
    462       7.3516      0.00000
    463       7.3556      0.00000
    464       7.3718      0.00000
    465       7.3805      0.00000
    466       7.4019      0.00000
    467       7.4112      0.00000
    468       7.4477      0.00000
    469       7.4526      0.00000
    470       7.4725      0.00000
    471       7.4917      0.00000
    472       7.4963      0.00000
    473       7.5077      0.00000
    474       7.5252      0.00000
    475       7.5298      0.00000
    476       7.5400      0.00000
    477       7.5643      0.00000
    478       7.5703      0.00000
    479       7.5837      0.00000
    480       7.5897      0.00000
    481       7.6208      0.00000
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    493       7.8482      0.00000
    494       7.8784      0.00000
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    497       7.9338      0.00000
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    520       8.4989      0.00000
    521       8.5169      0.00000
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    529       8.7756      0.00000
    530       8.7980      0.00000
    531       8.8354      0.00000
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    534       9.0036      0.00000
    535       9.0319      0.00000
    536       9.0571      0.00000
    537       9.0643      0.00000
    538       9.1012      0.00000
    539       9.1685      0.00000
    540       9.2053      0.00000
    541       9.2188      0.00000
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    555       9.8407      0.00000
    556       9.8573      0.00000
    557       9.9146      0.00000
    558       9.9314      0.00000
    559       9.9730      0.00000
    560      10.0051      0.00000
    561      10.0633      0.00000
    562      10.0779      0.00000
    563      10.0884      0.00000
    564      10.1117      0.00000
    565      10.1228      0.00000
    566      10.1755      0.00000
    567      10.2320      0.00000
    568      10.2484      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.821 -19.126  -0.017  -0.002  -0.001   0.024   0.001   0.000
-19.126   7.107  -0.015   0.000   0.000  -0.003  -0.001  -0.000
 -0.017  -0.015 -23.124   0.018  -0.002   7.527  -0.013   0.002
 -0.002   0.000   0.018 -23.087  -0.004  -0.013   7.501   0.002
 -0.001   0.000  -0.002  -0.004 -23.099   0.002   0.002   7.510
  0.024  -0.003   7.527  -0.013   0.002   6.395   0.004  -0.000
  0.001  -0.001  -0.013   7.501   0.002   0.004   6.405  -0.001
  0.000  -0.000   0.002   0.002   7.510  -0.000  -0.001   6.400
 -0.001  -0.001   0.000   0.001  -0.017   0.000  -0.000   0.011
  0.011   0.007   0.005  -0.017   0.001   0.000   0.012  -0.000
  0.007   0.006   0.013   0.007  -0.000  -0.009  -0.003   0.000
 -0.002  -0.001   0.001  -0.000  -0.012  -0.000  -0.000   0.004
  0.005   0.006   0.022  -0.008  -0.000  -0.016   0.002  -0.000
 -0.002  -0.001   0.001   0.001  -0.021   0.000  -0.000   0.013
  0.013   0.008   0.006  -0.021   0.001  -0.000   0.014  -0.000
  0.008   0.007   0.015   0.009  -0.000  -0.011  -0.004   0.000
 -0.002  -0.002   0.001  -0.000  -0.014  -0.000  -0.000   0.004
  0.006   0.007   0.027  -0.010  -0.000  -0.019   0.002  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.822 -19.128  -0.017  -0.002  -0.000   0.024   0.001  -0.000
-19.128   7.109  -0.016   0.000   0.000  -0.003  -0.001  -0.000
 -0.017  -0.016 -23.129   0.017  -0.003   7.530  -0.012   0.002
 -0.002   0.000   0.017 -23.090  -0.004  -0.012   7.503   0.003
 -0.000   0.000  -0.003  -0.004 -23.103   0.002   0.003   7.513
  0.024  -0.003   7.530  -0.012   0.002   6.394   0.003  -0.000
  0.001  -0.001  -0.012   7.503   0.003   0.003   6.404  -0.001
 -0.000  -0.000   0.002   0.003   7.513  -0.000  -0.001   6.399
 -0.001  -0.001   0.001   0.000  -0.018  -0.000  -0.000   0.012
  0.010   0.007   0.005  -0.018   0.000  -0.000   0.012  -0.000
  0.007   0.006   0.012   0.007  -0.001  -0.008  -0.003   0.000
 -0.003  -0.001   0.000  -0.000  -0.012  -0.000   0.000   0.004
  0.005   0.006   0.021  -0.008  -0.000  -0.015   0.002  -0.000
 -0.002  -0.001   0.001   0.001  -0.021  -0.001  -0.000   0.014
  0.013   0.008   0.006  -0.022   0.001  -0.001   0.015  -0.000
  0.009   0.007   0.014   0.008  -0.001  -0.010  -0.004   0.000
 -0.003  -0.002   0.001  -0.000  -0.014  -0.000   0.000   0.004
  0.007   0.007   0.026  -0.010  -0.000  -0.018   0.002  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.140   0.001   0.000   0.000   0.001   0.000   0.000  -0.001   0.002   0.018  -0.001   0.014   0.001  -0.003  -0.016
 -0.140   1.566   0.005   0.001   0.000   0.029  -0.037  -0.006  -0.031  -0.007   0.230  -0.024   0.294   0.023   0.026  -0.151
  0.001   0.005   1.961  -0.000   0.000  -0.085  -0.000   0.000  -0.005  -0.035  -0.013  -0.000  -0.020   0.005   0.034   0.010
  0.000   0.001  -0.000   1.962   0.000  -0.000  -0.081   0.000  -0.000   0.013  -0.032   0.001   0.044   0.000  -0.009   0.028
  0.000   0.000   0.000   0.000   1.961   0.000   0.000  -0.083   0.015  -0.000   0.002   0.056   0.002  -0.011   0.000  -0.002
  0.001   0.029  -0.085  -0.000   0.000   0.189   0.001  -0.001  -0.046  -0.273  -0.081   0.003  -0.122   0.031   0.177   0.067
  0.000  -0.037  -0.000  -0.081   0.000   0.001   0.233  -0.002   0.000   0.042  -0.169  -0.001   0.224  -0.001  -0.031   0.108
  0.000  -0.006   0.000   0.000  -0.083  -0.001  -0.002   0.226   0.060   0.002   0.012   0.318   0.012  -0.043  -0.001  -0.009
 -0.001  -0.031  -0.005  -0.000   0.015  -0.046   0.000   0.060   2.581   0.074   0.078   0.064   0.122  -1.531  -0.053  -0.055
  0.002  -0.007  -0.035   0.013  -0.000  -0.273   0.042   0.002   0.074   3.200   0.099  -0.017   0.231  -0.053  -2.000  -0.099
  0.018   0.230  -0.013  -0.032   0.002  -0.081  -0.169   0.012   0.078   0.099   9.924   0.023  -0.573  -0.056  -0.101  -6.503
 -0.001  -0.024  -0.000   0.001   0.056   0.003  -0.001   0.318   0.064  -0.017   0.023   3.734  -0.170  -0.041   0.013  -0.014
  0.014   0.294  -0.020   0.044   0.002  -0.122   0.224   0.012   0.122   0.231  -0.573  -0.170   9.330  -0.087  -0.204   0.406
  0.001   0.023   0.005   0.000  -0.011   0.031  -0.001  -0.043  -1.531  -0.053  -0.056  -0.041  -0.087   0.913   0.038   0.039
 -0.003   0.026   0.034  -0.009   0.000   0.177  -0.031  -0.001  -0.053  -2.000  -0.101   0.013  -0.204   0.038   1.265   0.082
 -0.016  -0.151   0.010   0.028  -0.002   0.067   0.108  -0.009  -0.055  -0.099  -6.503  -0.014   0.406   0.039   0.082   4.317
  0.001   0.016   0.000  -0.000  -0.049  -0.002   0.002  -0.214  -0.040   0.013  -0.014  -2.349   0.117   0.026  -0.009   0.009
 -0.013  -0.207   0.015  -0.039  -0.002   0.103  -0.159  -0.009  -0.087  -0.208   0.406   0.117  -6.140   0.062   0.164  -0.283
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.001   0.000   0.000   0.000  -0.002   0.000  -0.000   0.007   0.009  -0.008   0.001  -0.012  -0.005  -0.007   0.005
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.000   0.001   0.000   0.001   0.001   0.000  -0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
  0.000  -0.002  -0.000  -0.000  -0.000   0.002   0.000   0.000  -0.005  -0.007   0.006  -0.001   0.009   0.004   0.005  -0.004
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.002   0.001   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001   0.001   0.000   0.002   0.000   0.001  -0.001
  0.000   0.007  -0.001   0.000   0.001  -0.005  -0.000   0.000   0.006   0.016  -0.016   0.001  -0.025  -0.010  -0.013   0.010
  0.000   0.009  -0.000   0.001   0.000  -0.007  -0.000  -0.001   0.016   0.020  -0.023   0.003  -0.035  -0.013  -0.020   0.015
 -0.000  -0.008   0.001   0.000   0.000   0.006   0.001   0.001  -0.016  -0.023   0.014  -0.004   0.022   0.010   0.015  -0.009
  0.000   0.001   0.000   0.000   0.000  -0.001   0.000   0.000   0.001   0.003  -0.004  -0.001  -0.006  -0.002  -0.003   0.002
 -0.000  -0.012   0.001   0.000   0.000   0.009   0.002   0.002  -0.025  -0.035   0.022  -0.006   0.038   0.017   0.025  -0.013
 -0.000  -0.005   0.001  -0.000  -0.001   0.004   0.001   0.000  -0.010  -0.013   0.010  -0.002   0.017   0.009   0.010  -0.006
 -0.000  -0.007   0.000  -0.001  -0.000   0.005   0.001   0.001  -0.013  -0.020   0.015  -0.003   0.025   0.010   0.016  -0.010
  0.000   0.005  -0.001  -0.000  -0.000  -0.004  -0.001  -0.001   0.010   0.015  -0.009   0.002  -0.013  -0.006  -0.010   0.005
 -0.000  -0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.003   0.002  -0.001   0.005   0.002   0.003  -0.001
  0.000   0.009  -0.001  -0.000  -0.000  -0.006  -0.002  -0.001   0.017   0.025  -0.013   0.005  -0.025  -0.011  -0.017   0.008


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.325   1.639  10.196
    2        2.247   6.320   1.751  10.318
    3        2.254   6.320   1.788  10.362
    4        2.229   6.316   1.607  10.153
    5        2.232   6.322   1.642  10.197
    6        2.234   6.325   1.716  10.275
    7        2.226   6.310   1.609  10.145
    8        2.227   6.313   1.613  10.152
    9        2.243   6.318   1.726  10.287
   10        2.241   6.317   1.713  10.272
   11        2.224   6.301   1.640  10.165
   12        2.229   6.311   1.623  10.163
   13        2.230   6.313   1.626  10.169
   14        2.232   6.323   1.638  10.194
   15        2.232   6.326   1.639  10.198
   16        2.227   6.312   1.611  10.149
   17        2.227   6.315   1.618  10.161
   18        2.228   6.313   1.646  10.188
   19        2.232   6.324   1.647  10.203
   20        2.226   6.305   1.612  10.143
   21        2.235   6.331   1.641  10.207
   22        2.231   6.321   1.629  10.180
   23        2.226   6.311   1.605  10.142
   24        2.231   6.320   1.638  10.188
   25        2.225   6.309   1.599  10.134
   26        2.232   6.320   1.642  10.194
   27        2.239   6.316   1.746  10.301
   28        2.230   6.320   1.632  10.182
   29        2.236   6.331   1.652  10.219
   30        2.227   6.301   1.647  10.174
   31        2.229   6.315   1.618  10.162
   32        2.231   6.323   1.628  10.182
   33        2.234   6.323   1.654  10.212
   34        2.230   6.320   1.624  10.174
   35        2.221   6.297   1.599  10.117
   36        1.594   3.552   0.000   5.145
   37        1.580   3.521   0.000   5.100
   38        1.576   3.540   0.000   5.115
   39        1.577   3.557   0.000   5.134
   40        1.574   3.540   0.000   5.114
   41        1.577   3.547   0.000   5.124
   42        1.576   3.549   0.000   5.125
   43        1.578   3.556   0.000   5.134
   44        1.578   3.553   0.000   5.130
   45        1.607   3.383   0.000   4.991
   46        1.587   3.390   0.000   4.977
   47        1.583   3.565   0.000   5.148
   48        1.573   3.534   0.000   5.107
   49        1.576   3.551   0.000   5.127
   50        1.577   3.549   0.000   5.126
   51        1.579   3.565   0.000   5.144
   52        1.576   3.546   0.000   5.122
   53        1.578   3.558   0.000   5.136
   54        1.593   3.534   0.000   5.127
   55        1.576   3.553   0.000   5.129
   56        1.577   3.551   0.000   5.128
   57        1.575   3.525   0.000   5.100
   58        1.576   3.545   0.000   5.120
   59        1.577   3.552   0.000   5.129
   60        1.577   3.536   0.000   5.114
   61        1.576   3.547   0.000   5.122
   62        1.575   3.545   0.000   5.120
   63        1.611   3.360   0.000   4.971
   64        1.576   3.548   0.000   5.124
   65        1.577   3.562   0.000   5.138
   66        1.584   3.563   0.000   5.147
   67        1.574   3.538   0.000   5.112
   68        1.577   3.555   0.000   5.132
   69        1.596   3.486   0.000   5.082
   70        1.577   3.548   0.000   5.125
   71        1.572   3.523   0.000   5.095
   72        1.578   3.557   0.000   5.135
   73        1.578   3.553   0.000   5.131
   74        1.576   3.540   0.000   5.115
   75        1.577   3.558   0.000   5.135
   76        1.577   3.555   0.000   5.132
   77        1.576   3.543   0.000   5.118
   78        1.577   3.557   0.000   5.134
   79        1.577   3.553   0.000   5.130
   80        1.577   3.547   0.000   5.123
   81        1.577   3.553   0.000   5.130
   82        1.577   3.551   0.000   5.128
   83        1.578   3.550   0.000   5.128
   84        1.577   3.550   0.000   5.127
   85        1.577   3.556   0.000   5.133
   86        1.576   3.547   0.000   5.123
   87        1.578   3.552   0.000   5.130
   88        1.578   3.548   0.000   5.126
   89        1.577   3.539   0.000   5.116
   90        1.576   3.554   0.000   5.130
   91        1.576   3.550   0.000   5.126
   92        1.577   3.550   0.000   5.127
   93        1.575   3.545   0.000   5.120
   94        1.575   3.540   0.000   5.115
   95        1.576   3.548   0.000   5.124
   96        1.577   3.553   0.000   5.130
   97        1.576   3.551   0.000   5.126
   98        1.575   3.543   0.000   5.118
   99        1.577   3.539   0.000   5.116
  100        1.578   3.558   0.000   5.136
  101        1.576   3.556   0.000   5.132
  102        1.577   3.553   0.000   5.130
  103        1.577   3.545   0.000   5.123
  104        1.575   3.545   0.000   5.121
  105        1.577   3.557   0.000   5.135
  106        1.576   3.543   0.000   5.119
  107        1.576   3.546   0.000   5.122
--------------------------------------------------
tot        191.760 475.997  57.658 725.414



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.001  -0.006  -0.005
    2        0.000   0.000   0.002   0.002
    3        0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5        0.000   0.000   0.000   0.000
    6       -0.000  -0.000  -0.002  -0.002
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000  -0.000  -0.000
    9       -0.000  -0.001  -0.008  -0.009
   10       -0.001  -0.000  -0.027  -0.028
   11        0.000   0.000  -0.002  -0.002
   12        0.000   0.000   0.000   0.000
   13       -0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000   0.000  -0.000  -0.000
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000   0.000  -0.001  -0.001
   20       -0.000  -0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22        0.000  -0.000  -0.000  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24        0.000  -0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000   0.000  -0.000  -0.000
   27        0.000   0.001   0.003   0.005
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000  -0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.003
   34       -0.000  -0.000  -0.000  -0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.001   0.028   0.000   0.028
   37        0.000   0.010   0.000   0.010
   38       -0.000  -0.004   0.000  -0.005
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41        0.000   0.000   0.000   0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000   0.000   0.000   0.000
   45       -0.003  -0.100   0.000  -0.102
   46        0.006   0.203   0.000   0.209
   47        0.000   0.002   0.000   0.002
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50       -0.000  -0.000   0.000  -0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.015   0.000  -0.016
   55        0.000   0.001   0.000   0.001
   56        0.000   0.003   0.000   0.003
   57        0.000   0.004   0.000   0.005
   58        0.000   0.000   0.000   0.000
   59       -0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.001  -0.071   0.000  -0.070
   64        0.000   0.001   0.000   0.001
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.010   0.000  -0.011
   70        0.000   0.004   0.000   0.004
   71       -0.000  -0.000   0.000  -0.000
   72       -0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74       -0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78        0.000   0.000   0.000   0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.002   0.000   0.002
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000   0.000   0.000   0.000
   95       -0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.002   0.000   0.002
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100       -0.000  -0.000   0.000  -0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106        0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.004   0.056  -0.040   0.020
 
    CHARGE:  cpu time    0.1191: real time    0.1192
    FORLOC:  cpu time    0.0336: real time    0.0336
    FORHF :  cpu time  114.8491: real time  115.9516
    FORNL :  cpu time    0.8395: real time    0.8397
    STRESS:  cpu time    2.6298: real time    2.6630
    FORCOR:  cpu time    0.3508: real time    0.3511
    FORHAR:  cpu time    0.0471: real time    0.0471
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21577.32909-21441.04437-15047.58432   131.23852   354.45785   363.80848
  Hartree  7200.64738  7277.66346 11459.47339    41.75425   205.51804   232.64188
  E(xc)   -3310.02766 -3310.07059 -3308.97910     0.23944     0.33663     0.28776
  Local      83.00452  -111.11604-10648.68486  -151.74340  -550.75423  -587.64636
  n-local -1036.14939 -1031.60181 -1031.76779    -1.06733    -3.57454    -0.66409
  augment  2311.84208  2307.33053  2305.86971    -1.89965     0.73417    -0.37948
  Kinetic 15831.87456 15815.63356 15779.04944   -17.59627    -3.25581    -8.66345
  Fock    -2681.84723 -2679.16902 -2680.05773     0.09974    -1.50585    -0.29720
  -------------------------------------------------------------------------------------
  Total      -8.74160    -3.13104    -3.43803     1.02531     1.95627    -0.91246
  in kB     -11.40681    -4.08566    -4.48624     1.33792     2.55271    -1.19065
  external pressure =       -6.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.256E+02 0.158E+03 0.115E+02   0.254E+02 -.161E+03 -.127E+02   -.484E-01 0.499E+00 -.574E+00   0.720E-03 0.276E-02 0.142E-02
   0.289E+01 -.221E+03 0.269E+02   -.408E+01 0.216E+03 -.271E+02   -.137E+00 -.182E+01 -.102E+01   0.391E-03 0.360E-02 -.187E-03
   0.220E+03 0.273E+01 0.126E+01   -.216E+03 -.204E+01 -.449E+00   0.201E+01 0.502E+00 0.167E+01   -.176E-02 -.181E-02 -.301E-03
   0.231E+02 0.274E+02 0.893E+01   -.233E+02 -.278E+02 -.894E+01   -.303E-01 -.561E+00 0.308E-01   0.831E-03 -.268E-03 0.580E-04
   0.298E+02 -.698E+02 -.736E-01   -.286E+02 0.691E+02 -.824E+00   -.385E+00 -.107E+01 -.120E+00   -.372E-03 0.197E-02 -.143E-03
   -.533E+02 -.902E+01 -.594E+01   0.549E+02 0.932E+01 0.591E+01   0.253E+01 -.139E+00 0.392E+00   -.646E-04 -.146E-02 0.743E-03
   -.145E+02 0.581E+02 -.180E+02   0.148E+02 -.586E+02 0.181E+02   0.145E+00 0.763E+00 -.314E+00   -.129E-02 0.132E-04 0.166E-03
   -.386E+02 -.168E+02 -.130E+02   0.383E+02 0.173E+02 0.140E+02   -.431E+00 -.633E-01 -.217E+00   -.926E-04 0.141E-02 0.169E-03
   -.575E+00 0.222E+02 -.281E+03   -.172E+00 -.212E+02 0.275E+03   -.172E+00 0.166E+01 -.133E+01   0.217E-02 -.883E-03 0.304E-02
   -.250E+02 -.187E+02 -.176E+03   0.252E+02 0.180E+02 0.180E+03   -.213E+00 -.282E+01 0.545E+00   0.831E-03 -.209E-02 -.252E-02
   -.223E+02 -.264E+02 -.214E+02   0.218E+02 0.236E+02 0.206E+02   -.123E+00 -.929E+00 -.556E+00   0.290E-03 0.263E-02 -.479E-03
   0.774E+02 -.104E+02 -.309E+02   -.760E+02 0.104E+02 0.314E+02   0.313E+00 0.773E+00 0.568E+00   -.118E-02 0.521E-03 0.983E-03
   0.481E+02 -.101E+02 -.871E+02   -.489E+02 0.102E+02 0.861E+02   -.277E+00 -.138E+00 -.121E+01   0.562E-03 -.170E-02 0.228E-03
   0.157E+02 0.140E+02 -.123E+02   -.157E+02 -.143E+02 0.122E+02   -.183E+00 0.802E+00 -.185E+00   0.280E-03 0.126E-02 0.235E-04
   -.426E+02 -.180E+02 -.102E+02   0.421E+02 0.187E+02 0.100E+02   0.659E+00 -.204E+00 0.795E+00   -.295E-03 0.656E-04 0.298E-03
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 -----------------------------------------------------------------------------------------------
   0.351E+02 -.324E+02 -.446E+01   0.377E-12 -.163E-12 0.293E-11   -.141E+02 0.178E+02 0.210E+01   -.973E-03 0.434E-02 0.677E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02779      5.65322      2.42518         0.022803     -2.731442     -0.419260
      0.03660      9.29052      2.40589        -0.664652     -1.349800      0.329397
      4.00355      1.96887      2.38542         0.849156     -0.239773     -0.426626
      3.80305      5.65510      2.38297        -0.081635      0.184875      0.052600
      3.79917      9.39743      2.41510         0.960104      0.096160     -0.529716
      7.66891      1.90169      2.35947         0.681167      0.171374      0.398021
      7.60606      5.71468      2.41322         0.081292     -0.914830      0.326571
      7.51308      9.44428      2.35688        -0.042576      0.422169      0.652703
     11.32013      0.01849      9.40308        -0.309753      0.231153     -1.481591
     11.28917      3.54039      0.04904         0.227474      1.720482      2.189375
      0.05301      7.49045      0.00123        -0.166305     -0.901761      0.461496
      3.78874      0.09392      0.04344         0.649414     -0.469616     -0.194335
      3.71414      3.82460      9.49148        -0.269974      0.408742      0.128350
      3.79492      7.62891     -0.01963         0.120243     -0.562151      0.212354
      7.58739     -0.01487      0.02209        -0.542723      0.532368     -0.567509
      7.57411      3.78400      0.02046         0.033613     -0.235117     -0.202435
      7.59775      7.53282      0.02220         0.041123     -0.153535     -0.753117
      1.95058     11.25349      7.17026         0.217331      0.341610     -0.113003
      1.80578      3.70771      7.12566         0.511059      0.136647      0.495943
      1.92725      7.47329      7.15721         0.142312      0.251796     -0.275387
      5.67393     -0.01869      7.20241         0.105488      0.385643      0.441365
      5.68384      3.75828      7.21258        -0.205786     -0.106343      0.281082
      5.72821      7.49864      7.20178        -0.111565      0.113549      0.027938
      9.37592      0.07222      7.12595        -0.345190      0.113296      0.404050
      9.45729      3.80423      7.15623        -0.180092     -0.252983      0.364625
      9.48928      7.64672      7.17430        -0.316738     -0.365466      0.276228
      1.71238      1.83715      4.76037         0.330328      0.736202      1.828861
      1.94005      5.62086      4.79371        -0.046128      0.311209     -0.428002
      1.97456      9.46859      4.75382        -0.345378     -1.016649      0.606559
      5.68408      1.91992      4.81646         0.335289      0.191074      0.151539
      5.73360      5.66747      4.81221        -0.647795      0.164148     -0.473883
      5.72335      9.47844      4.86393         0.242876     -0.547616     -0.576145
      9.48208      1.94610      4.70274        -0.058957     -0.019585     -0.593613
      9.49508      5.69304      4.86717         0.346573     -0.010319     -0.788865
      9.47765      9.50987      4.73928        -0.328436     -0.272799      0.144906
     11.20779      1.80544     -0.00948         0.062410     -1.628556      0.340233
      0.03618      5.66233      0.53474         0.064077      1.356606     -1.321370
      0.06015      9.53427      0.56573         0.157869      0.699702      0.075135
      3.81152      1.95064      0.38850        -0.139200     -0.538535      0.117924
      3.69947      5.70157      0.41018         0.141559     -0.322344      0.042807
      3.74849      9.44284      0.42597        -0.003319      0.509855      0.093682
      7.50683      1.89720      0.39137         0.132538      0.121698     -0.143355
      7.53046      5.70546      0.44304         0.124285     -0.228989      0.112779
      7.46198      9.42017      0.38461         0.149563     -0.266206      0.298433
      0.46315      0.57700      2.23251        -0.723699     -1.247481     -0.535256
     -0.03094      3.67852      1.94578         0.404191      1.171556     -0.858225
     11.25979      7.54817      2.05638         0.247426      0.767149      0.024324
      3.87823      0.02321      1.97641        -0.745425      0.533266     -0.038013
      3.70071      3.79740      2.00242         0.007581     -0.296197     -0.059857
      3.94629      7.58846      1.99634        -0.273247     -0.249007     -0.039455
      7.56693      0.01020      1.91800        -0.272061     -0.513040      0.390523
      7.73249      3.78388      1.95578        -0.426682      0.441814      0.088333
      7.58723      7.55673      2.03659         0.084905      0.525822     -0.279799
     11.31024      2.04420      4.59078        -0.026793     -0.482116     -0.079457
      0.03796      5.69096      4.40672        -0.090014     -0.153358      0.330734
      0.02667      9.48821      4.33956        -0.207182     -0.068080      0.047498
      3.62440      1.91760      4.18992        -0.239846     -0.040643     -0.442625
      3.79653      5.65234      4.36701         0.163027      0.102501      0.065605
      3.82372      9.40650      4.42955        -0.299433      0.170643     -0.108697
      7.46102      1.92285      4.39019         0.188020     -0.026893      0.194855
      7.57232      5.71953      4.43168         0.209845      0.033721     -0.238732
      7.58339      9.38186      4.35479         0.422973      0.181346     -0.053703
      1.23767      1.48567      2.43111         0.868093      1.134372      0.330251
      1.90953      5.70183      2.79504         0.230829      0.139130      0.285756
      1.94991      9.33474      2.78605        -0.515031      0.594368     -0.021544
      5.71622      1.98543      2.78482        -0.502020     -0.035196     -0.152590
      5.68979      5.63913      2.79988         0.491769     -0.157038      0.187662
      5.67345      9.53762      2.88335         0.498438     -0.138255     -0.499226
      9.36996      1.72633      2.85354        -0.139827      0.097686      0.323605
      9.48741      5.69957      2.84750        -0.882219      0.063167      0.146887
      9.45733      9.59528      2.72851         0.368493     -0.128662      0.514961
      1.83046     -0.03126      5.05312         0.238679      0.201141      0.336308
      1.82163      3.77938      5.16573         0.418376     -0.182607     -0.117893
      1.90237      7.55106      5.22794        -0.068768     -0.198112      0.178361
      5.66573      0.02532      5.21925        -0.208473     -0.174367     -0.109346
      5.66718      3.79233      5.21263        -0.136058     -0.329951     -0.146056
      5.72238      7.57745      5.21507        -0.201490     -0.395823      0.350006
      9.44294      0.03593      5.20085         0.065377     -0.756769     -0.255755
      9.39020      3.80501      5.17176         0.016180      0.254793      0.324877
      9.62546      7.58805      5.26225        -0.429871      0.564927     -0.428547
      1.91153      1.82714      6.65258        -0.042955     -0.264610      0.049064
      1.95690      5.61320      6.78325        -0.187620      0.592855      0.120633
      1.92462      9.45107      6.73422        -0.009033     -0.045363      0.059414
      5.62430      1.88864      6.78040        -0.074850      0.296933     -0.303464
      5.59679      5.64045      6.77702         0.207521      0.562955      0.024308
      5.84590      9.44378      6.82268        -0.364303     -0.114322     -0.098962
      9.42233      1.89323      6.73901         0.006087      0.293535      0.469157
      9.49411      5.69115      6.79414        -0.107065     -0.472821     -0.014801
      9.24747      9.45790      6.80292         0.478537      0.231876     -0.536790
      1.91354      0.08349      9.11159        -0.086751     -0.314679      0.139684
      1.83941      3.68059      9.12022         0.434863      0.190910      0.180742
      1.91638      7.59459      9.20471        -0.428574     -0.000482     -0.300447
      5.64364     11.31475      9.17111         0.034873     -0.008840      0.035163
      5.65556      3.84541      9.15663         0.115714     -0.062296      0.097271
      5.67453      7.51281      9.14963         0.266505      0.198529      0.020704
      9.42073     11.20433      9.14791         0.106803      0.083784      0.056529
      9.42715      3.77447      9.16918        -0.317610      0.295432     -0.599535
      9.51997      7.57563      9.21615        -0.978501      0.317559      0.056947
      0.00867     11.21534      7.53616        -0.190627      0.089937      0.309149
      0.01516      3.69799      7.53300        -0.813984      0.375719     -0.378892
      0.01649      7.52122      7.64144         0.604316      0.259284     -0.232896
      3.79974     11.28870      7.57351        -0.312892      0.003582     -0.090408
      3.73424      3.72850      7.60823         0.348067      0.058783     -0.254630
      3.77492      7.58631      7.59080         0.289984      0.022179     -0.116053
      7.52937      0.16653      7.60625         0.373933     -0.304282     -0.068425
      7.54471      3.78767      7.57112         0.217195      0.024879      0.078037
      7.59666      7.41640      7.63189        -0.029446      0.219213      0.075989
 -----------------------------------------------------------------------------------
    total drift:                                0.054974     -0.095603      0.083358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.58293807 eV

  energy  without entropy=    -1173.58293807  energy(sigma->0) =    -1173.58293807
 
 d Force = 0.1770062E+00[-0.428E-01, 0.397E+00]  d Energy = 0.1851878E+00-0.818E-02
 d Force =-0.5033589E+02[-0.549E+02,-0.457E+02]  d Ewald  =-0.5031572E+02-0.202E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8004: real time    2.8015


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0376: real time    0.0830
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      26265.95 KBytes
  max/ min on nodes  :       2196.67       2180.28

    ORTHCH:  cpu time    0.3498: real time    0.3500
     LOOP+:  cpu time 2067.9886: real time 2093.8853


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3218
    SETDIJ:  cpu time    2.4596: real time    2.4675
     EDDAV:  cpu time   58.4032: real time   58.9898
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1190
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3053: real time   61.9003

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.5384158E+01  (-0.2623659E+02)
 number of electron     852.0000038 magnetization      -0.0000002
 augmentation part      164.2375013 magnetization      -0.0060135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26010.78106045
  -exchange      EXHF   =      2655.67990200
  -V(xc)+E(xc)   XCENC  =      3213.89032056
  PAW double counting   =    103968.13752577  -103011.65336567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13532.40871101
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1168.19877072 eV

  energy without entropy =    -1168.19877072  energy(sigma->0) =    -1168.19877072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3194
    SETDIJ:  cpu time    2.4228: real time    2.4407
     EDDAV:  cpu time   58.2808: real time   59.0269
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1198
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1442: real time   61.9089

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.5934441E+01  (-0.3225916E+01)
 number of electron     852.0000050 magnetization      -0.0000000
 augmentation part      164.1086095 magnetization      -0.0049609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26008.73231035
  -exchange      EXHF   =      2656.23889195
  -V(xc)+E(xc)   XCENC  =      3213.72431197
  PAW double counting   =    104127.69281826  -103170.71728814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13541.27625344
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.13321166 eV

  energy without entropy =    -1174.13321166  energy(sigma->0) =    -1174.13321166
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3220
    SETDIJ:  cpu time    2.4407: real time    2.4414
     EDDAV:  cpu time   58.8589: real time   60.3199
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1212
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.7432: real time   63.2073

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4554924E+00  (-0.3165279E+00)
 number of electron     852.0000057 magnetization      -0.0000001
 augmentation part      164.0907087 magnetization      -0.0034436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26017.60122514
  -exchange      EXHF   =      2658.04690099
  -V(xc)+E(xc)   XCENC  =      3214.05203739
  PAW double counting   =    104256.22559534  -103298.35642689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.89220386
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.58870408 eV

  energy without entropy =    -1174.58870408  energy(sigma->0) =    -1174.58870408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3251
    SETDIJ:  cpu time    2.4318: real time    2.4412
     EDDAV:  cpu time   58.8370: real time   59.1637
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1236
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7120: real time   62.0558

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1933973E-01  (-0.2023647E-01)
 number of electron     852.0000061 magnetization      -0.0000001
 augmentation part      164.0481728 magnetization      -0.0026161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26022.96283212
  -exchange      EXHF   =      2657.95264487
  -V(xc)+E(xc)   XCENC  =      3214.22748207
  PAW double counting   =    104317.38784823  -103359.02303173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13531.08809376
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56936435 eV

  energy without entropy =    -1174.56936435  energy(sigma->0) =    -1174.56936435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3242
    SETDIJ:  cpu time    2.4099: real time    2.4459
     EDDAV:  cpu time   58.8546: real time   59.3625
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1169: real time    0.1169
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7012: real time   62.2518

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6734855E-02  (-0.4345932E-02)
 number of electron     852.0000063 magnetization      -0.0000001
 augmentation part      164.0248531 magnetization      -0.0024389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26025.38493918
  -exchange      EXHF   =      2657.69944954
  -V(xc)+E(xc)   XCENC  =      3214.28047921
  PAW double counting   =    104354.21355678  -103395.26069424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.04709969
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56262949 eV

  energy without entropy =    -1174.56262949  energy(sigma->0) =    -1174.56262949
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3171
    SETDIJ:  cpu time    2.4700: real time    2.4704
     EDDAV:  cpu time   59.1164: real time   59.5680
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1163: real time    0.1163
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0214: real time   62.4740

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1339810E-02  (-0.1341358E-02)
 number of electron     852.0000065 magnetization      -0.0000001
 augmentation part      164.0279287 magnetization      -0.0022417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26026.28769170
  -exchange      EXHF   =      2657.70494260
  -V(xc)+E(xc)   XCENC  =      3214.30172418
  PAW double counting   =    104379.59996464  -103420.24860738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.56824011
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56128968 eV

  energy without entropy =    -1174.56128968  energy(sigma->0) =    -1174.56128968
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3180
    SETDIJ:  cpu time    2.4384: real time    2.4409
     EDDAV:  cpu time   59.7357: real time   60.5425
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1179
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6119: real time   63.4217

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.3293606E-03  (-0.3827851E-03)
 number of electron     852.0000066 magnetization      -0.0000001
 augmentation part      164.0299491 magnetization      -0.0020823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26026.75225435
  -exchange      EXHF   =      2657.71605920
  -V(xc)+E(xc)   XCENC  =      3214.31538583
  PAW double counting   =    104392.99614511  -103433.44860476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.32430944
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56096032 eV

  energy without entropy =    -1174.56096032  energy(sigma->0) =    -1174.56096032
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3179
    SETDIJ:  cpu time    2.4536: real time    2.4773
     EDDAV:  cpu time   57.5309: real time   58.7413
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1222
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   60.4272: real time   61.6618

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1125469E-03  (-0.6963961E-04)
 number of electron     852.0000066 magnetization      -0.0000001
 augmentation part      164.0309648 magnetization      -0.0019895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.01569100
  -exchange      EXHF   =      2657.70200433
  -V(xc)+E(xc)   XCENC  =      3214.32158626
  PAW double counting   =    104400.29896376  -103440.64745445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.15687477
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56084777 eV

  energy without entropy =    -1174.56084777  energy(sigma->0) =    -1174.56084777
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3192
    SETDIJ:  cpu time    2.4416: real time    2.4424
     EDDAV:  cpu time   58.9520: real time   59.5855
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1240
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8355: real time   62.4734

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) :-0.2840522E-04  (-0.2625454E-04)
 number of electron     852.0000066 magnetization      -0.0000001
 augmentation part      164.0315527 magnetization      -0.0020077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.15092908
  -exchange      EXHF   =      2657.69594504
  -V(xc)+E(xc)   XCENC  =      3214.32421318
  PAW double counting   =    104404.49792475  -103444.79433373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.07031443
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56087618 eV

  energy without entropy =    -1174.56087618  energy(sigma->0) =    -1174.56087618
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3231
    SETDIJ:  cpu time    2.4217: real time    2.4454
     EDDAV:  cpu time   57.6672: real time   58.3926
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1252
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.5337: real time   61.2886

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.6493136E-04  (-0.9715597E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0319595 magnetization      -0.0019645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.21494574
  -exchange      EXHF   =      2657.69508956
  -V(xc)+E(xc)   XCENC  =      3214.32548576
  PAW double counting   =    104406.83435581  -103447.10795634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.02958826
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56094111 eV

  energy without entropy =    -1174.56094111  energy(sigma->0) =    -1174.56094111
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3207
    SETDIJ:  cpu time    2.4197: real time    2.4378
     EDDAV:  cpu time   56.9370: real time   57.4530
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1194
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   59.7963: real time   60.3333

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.7662716E-04  (-0.6470155E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321265 magnetization      -0.0019354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.25024716
  -exchange      EXHF   =      2657.69409075
  -V(xc)+E(xc)   XCENC  =      3214.32615566
  PAW double counting   =    104408.07140916  -103448.33539868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.00364556
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56101774 eV

  energy without entropy =    -1174.56101774  energy(sigma->0) =    -1174.56101774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3201
    SETDIJ:  cpu time    2.4433: real time    2.4442
     EDDAV:  cpu time   57.3031: real time   58.0440
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1205
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.1881: real time   60.9310

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.7693593E-04  (-0.4872529E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321895 magnetization      -0.0018957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.27081773
  -exchange      EXHF   =      2657.69297897
  -V(xc)+E(xc)   XCENC  =      3214.32645239
  PAW double counting   =    104408.72108446  -103448.98094539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.98646545
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56109467 eV

  energy without entropy =    -1174.56109467  energy(sigma->0) =    -1174.56109467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3174
    SETDIJ:  cpu time    2.4288: real time    2.4303
     EDDAV:  cpu time   57.6004: real time   59.1467
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1251: real time    0.1251
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4729: real time   62.0218

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.7512303E-04  (-0.4340618E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321937 magnetization      -0.0018589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.28297901
  -exchange      EXHF   =      2657.69260926
  -V(xc)+E(xc)   XCENC  =      3214.32661584
  PAW double counting   =    104409.07339095  -103449.33146994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.97595499
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56116980 eV

  energy without entropy =    -1174.56116980  energy(sigma->0) =    -1174.56116980
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3257: real time    0.3286
    SETDIJ:  cpu time    2.4699: real time    2.4734
     EDDAV:  cpu time   56.0733: real time   56.6797
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1167: real time    0.1167
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   58.9878: real time   59.6006

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.7264088E-04  (-0.3982874E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0322228 magnetization      -0.0018279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.28941537
  -exchange      EXHF   =      2657.69233942
  -V(xc)+E(xc)   XCENC  =      3214.32667900
  PAW double counting   =    104409.25273339  -103449.51021644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.96998054
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56124244 eV

  energy without entropy =    -1174.56124244  energy(sigma->0) =    -1174.56124244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3190
    SETDIJ:  cpu time    2.4318: real time    2.4324
     EDDAV:  cpu time   58.3842: real time   59.0761
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1226: real time    0.1269
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2595: real time   61.9568

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.6990891E-04  (-0.3783259E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0322133 magnetization      -0.0017953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.29396012
  -exchange      EXHF   =      2657.69223545
  -V(xc)+E(xc)   XCENC  =      3214.32673641
  PAW double counting   =    104409.34014313  -103449.59738343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.96570187
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56131235 eV

  energy without entropy =    -1174.56131235  energy(sigma->0) =    -1174.56131235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3257: real time    0.3283
    SETDIJ:  cpu time    2.4602: real time    2.4639
     EDDAV:  cpu time   56.1720: real time   56.9702
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.0799: real time   59.8845

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.6713775E-04  (-0.3538585E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0322052 magnetization      -0.0017654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.29669697
  -exchange      EXHF   =      2657.69209722
  -V(xc)+E(xc)   XCENC  =      3214.32675326
  PAW double counting   =    104409.38409233  -103449.64127406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.96296936
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56137948 eV

  energy without entropy =    -1174.56137948  energy(sigma->0) =    -1174.56137948
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3185
    SETDIJ:  cpu time    2.4293: real time    2.4302
     EDDAV:  cpu time   58.7145: real time   59.3387
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1228: real time    0.1232
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   61.5883: real time   62.2143

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.6436251E-04  (-0.3386506E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321987 magnetization      -0.0017356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.29872419
  -exchange      EXHF   =      2657.69206413
  -V(xc)+E(xc)   XCENC  =      3214.32676927
  PAW double counting   =    104409.40150437  -103449.65861287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.96106265
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56144385 eV

  energy without entropy =    -1174.56144385  energy(sigma->0) =    -1174.56144385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3203
    SETDIJ:  cpu time    2.4220: real time    2.4486
     EDDAV:  cpu time   57.2791: real time   58.0237
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1253: real time    0.1270
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.1481: real time   60.9222

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.6168781E-04  (-0.3205552E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321877 magnetization      -0.0017072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30014629
  -exchange      EXHF   =      2657.69201142
  -V(xc)+E(xc)   XCENC  =      3214.32677168
  PAW double counting   =    104409.40835186  -103449.66542799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95968430
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56150553 eV

  energy without entropy =    -1174.56150553  energy(sigma->0) =    -1174.56150553
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3195
    SETDIJ:  cpu time    2.4394: real time    2.4558
     EDDAV:  cpu time   57.8673: real time   58.6803
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1247
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   60.7505: real time   61.5831

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.5910375E-04  (-0.3109137E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321819 magnetization      -0.0016785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30122044
  -exchange      EXHF   =      2657.69200211
  -V(xc)+E(xc)   XCENC  =      3214.32677390
  PAW double counting   =    104409.40940591  -103449.66640882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95873539
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56156464 eV

  energy without entropy =    -1174.56156464  energy(sigma->0) =    -1174.56156464
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3218
    SETDIJ:  cpu time    2.4333: real time    2.4341
     EDDAV:  cpu time   56.6632: real time   57.3583
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1194
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.5395: real time   60.2361

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.5666337E-04  (-0.2973856E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321708 magnetization      -0.0016506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30211831
  -exchange      EXHF   =      2657.69197222
  -V(xc)+E(xc)   XCENC  =      3214.32677129
  PAW double counting   =    104409.40865733  -103449.66559895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95792298
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56162130 eV

  energy without entropy =    -1174.56162130  energy(sigma->0) =    -1174.56162130
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3509: real time    0.3513
    SETDIJ:  cpu time    2.4516: real time    2.4649
     EDDAV:  cpu time   58.6763: real time   59.3706
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1206
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6015: real time   62.3098

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.5432910E-04  (-0.2873036E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321664 magnetization      -0.0016247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30277152
  -exchange      EXHF   =      2657.69196862
  -V(xc)+E(xc)   XCENC  =      3214.32676659
  PAW double counting   =    104409.40664605  -103449.66350646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95739700
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56167563 eV

  energy without entropy =    -1174.56167563  energy(sigma->0) =    -1174.56167563
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3192
    SETDIJ:  cpu time    2.4256: real time    2.4292
     EDDAV:  cpu time   57.3880: real time   58.8115
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1200: real time    0.1228
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   60.2547: real time   61.6852

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.5207492E-04  (-0.2694596E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321571 magnetization      -0.0015981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30332633
  -exchange      EXHF   =      2657.69195377
  -V(xc)+E(xc)   XCENC  =      3214.32675869
  PAW double counting   =    104409.40542887  -103449.66224625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95691455
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56172771 eV

  energy without entropy =    -1174.56172771  energy(sigma->0) =    -1174.56172771
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3232
    SETDIJ:  cpu time    2.4510: real time    2.4673
     EDDAV:  cpu time   57.1858: real time   57.9919
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1189: real time    0.1191
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.0769: real time   60.9038

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4989165E-04  (-0.2605294E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321560 magnetization      -0.0015728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30375839
  -exchange      EXHF   =      2657.69194730
  -V(xc)+E(xc)   XCENC  =      3214.32674980
  PAW double counting   =    104409.40345558  -103449.66019852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95659146
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56177760 eV

  energy without entropy =    -1174.56177760  energy(sigma->0) =    -1174.56177760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3190
    SETDIJ:  cpu time    2.4273: real time    2.4340
     EDDAV:  cpu time   57.2218: real time   58.6738
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1237
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.0932: real time   61.5527

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.4780432E-04  (-0.2481774E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321470 magnetization      -0.0015468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30421867
  -exchange      EXHF   =      2657.69193149
  -V(xc)+E(xc)   XCENC  =      3214.32674024
  PAW double counting   =    104409.40174742  -103449.65845721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95618676
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56182540 eV

  energy without entropy =    -1174.56182540  energy(sigma->0) =    -1174.56182540
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3215
    SETDIJ:  cpu time    2.4350: real time    2.4430
     EDDAV:  cpu time   56.6044: real time   57.4502
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1224
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.4825: real time   60.3393

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.4579408E-04  (-0.2410565E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321478 magnetization      -0.0015228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30450664
  -exchange      EXHF   =      2657.69193042
  -V(xc)+E(xc)   XCENC  =      3214.32672967
  PAW double counting   =    104409.40067084  -103449.65732545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95598812
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56187120 eV

  energy without entropy =    -1174.56187120  energy(sigma->0) =    -1174.56187120
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3148: real time    0.3182
    SETDIJ:  cpu time    2.4286: real time    2.4310
     EDDAV:  cpu time   58.2974: real time   59.1644
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1262: real time    0.1271
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.1700: real time   62.0437

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4388213E-04  (-0.2288593E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321402 magnetization      -0.0014987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30487561
  -exchange      EXHF   =      2657.69191840
  -V(xc)+E(xc)   XCENC  =      3214.32672059
  PAW double counting   =    104409.39903136  -103449.65567324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95565467
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56191508 eV

  energy without entropy =    -1174.56191508  energy(sigma->0) =    -1174.56191508
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3266: real time    0.3286
    SETDIJ:  cpu time    2.4686: real time    2.4780
     EDDAV:  cpu time   55.7710: real time   57.0191
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1251: real time    0.1318
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   58.6937: real time   59.9600

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4202730E-04  (-0.2224784E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321419 magnetization      -0.0014757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30511284
  -exchange      EXHF   =      2657.69191782
  -V(xc)+E(xc)   XCENC  =      3214.32671082
  PAW double counting   =    104409.39826796  -103449.65487639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95548257
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56195711 eV

  energy without entropy =    -1174.56195711  energy(sigma->0) =    -1174.56195711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3219: real time    0.3266
    SETDIJ:  cpu time    2.4199: real time    2.4319
     EDDAV:  cpu time   58.0432: real time   58.7337
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1235
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9109: real time   61.6181

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4025975E-04  (-0.2130704E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321354 magnetization      -0.0014530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30544096
  -exchange      EXHF   =      2657.69191089
  -V(xc)+E(xc)   XCENC  =      3214.32670201
  PAW double counting   =    104409.39719807  -103449.65380912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95517634
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56199737 eV

  energy without entropy =    -1174.56199737  energy(sigma->0) =    -1174.56199737
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3195
    SETDIJ:  cpu time    2.4299: real time    2.4308
     EDDAV:  cpu time   57.1940: real time   58.6259
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1257
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.0686: real time   61.5043

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3855999E-04  (-0.2044819E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321363 magnetization      -0.0014302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30567077
  -exchange      EXHF   =      2657.69191240
  -V(xc)+E(xc)   XCENC  =      3214.32669296
  PAW double counting   =    104409.39640539  -103449.65299389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95500009
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56203593 eV

  energy without entropy =    -1174.56203593  energy(sigma->0) =    -1174.56203593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3264
    SETDIJ:  cpu time    2.4369: real time    2.4535
     EDDAV:  cpu time   56.9384: real time   57.5403
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1247
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.8226: real time   60.4471

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.3692097E-04  (-0.1956303E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321295 magnetization      -0.0014074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30597341
  -exchange      EXHF   =      2657.69190117
  -V(xc)+E(xc)   XCENC  =      3214.32668386
  PAW double counting   =    104409.39582684  -103449.65242281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95470658
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56207285 eV

  energy without entropy =    -1174.56207285  energy(sigma->0) =    -1174.56207285
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3277: real time    0.3294
    SETDIJ:  cpu time    2.4544: real time    2.4574
     EDDAV:  cpu time   58.2011: real time   58.9247
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1251: real time    0.1251
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.1107: real time   61.8390

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3536962E-04  (-0.1925235E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321324 magnetization      -0.0013873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30614513
  -exchange      EXHF   =      2657.69190283
  -V(xc)+E(xc)   XCENC  =      3214.32667348
  PAW double counting   =    104409.39544647  -103449.65201913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95458483
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56210822 eV

  energy without entropy =    -1174.56210822  energy(sigma->0) =    -1174.56210822
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3232: real time    0.3236
    SETDIJ:  cpu time    2.4213: real time    2.4278
     EDDAV:  cpu time   56.3671: real time   57.9012
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1241
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   59.2369: real time   60.7796

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.3388763E-04  (-0.1793583E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321259 magnetization      -0.0013664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30644557
  -exchange      EXHF   =      2657.69189617
  -V(xc)+E(xc)   XCENC  =      3214.32666586
  PAW double counting   =    104409.39430981  -103449.65089619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95429028
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56214210 eV

  energy without entropy =    -1174.56214210  energy(sigma->0) =    -1174.56214210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3264: real time    0.3270
    SETDIJ:  cpu time    2.4649: real time    2.4781
     EDDAV:  cpu time   56.4625: real time   57.0827
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   59.3769: real time   60.0111

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.3242353E-04  (-0.1714616E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321274 magnetization      -0.0013452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30660436
  -exchange      EXHF   =      2657.69189772
  -V(xc)+E(xc)   XCENC  =      3214.32665640
  PAW double counting   =    104409.39398813  -103449.65056538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95416513
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56217453 eV

  energy without entropy =    -1174.56217453  energy(sigma->0) =    -1174.56217453
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3197
    SETDIJ:  cpu time    2.4341: real time    2.4348
     EDDAV:  cpu time   57.0053: real time   76.7608
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1195
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.8802: real time   79.6371

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.3104107E-04  (-0.1677580E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321217 magnetization      -0.0013251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30687203
  -exchange      EXHF   =      2657.69189290
  -V(xc)+E(xc)   XCENC  =      3214.32664902
  PAW double counting   =    104409.39350097  -103449.65008817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95390635
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56220557 eV

  energy without entropy =    -1174.56220557  energy(sigma->0) =    -1174.56220557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  35)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3180
    SETDIJ:  cpu time    2.4189: real time    2.4320
     EDDAV:  cpu time   56.0779: real time   56.7457
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1218
    MIXING:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   58.9383: real time   59.6204

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2972101E-04  (-0.1596248E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321245 magnetization      -0.0013064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30706828
  -exchange      EXHF   =      2657.69189646
  -V(xc)+E(xc)   XCENC  =      3214.32664133
  PAW double counting   =    104409.39315987  -103449.64972877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95375399
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56223529 eV

  energy without entropy =    -1174.56223529  energy(sigma->0) =    -1174.56223529
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  36)  ---------------------------------------


    POTLOK:  cpu time    0.3229: real time    0.3251
    SETDIJ:  cpu time    2.4504: real time    2.4552
     EDDAV:  cpu time   56.9285: real time   58.2780
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1214
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.8254: real time   61.1819

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2844752E-04  (-0.1535703E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321186 magnetization      -0.0012873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30738815
  -exchange      EXHF   =      2657.69189623
  -V(xc)+E(xc)   XCENC  =      3214.32663752
  PAW double counting   =    104409.39295580  -103449.64953750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95344572
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56226374 eV

  energy without entropy =    -1174.56226374  energy(sigma->0) =    -1174.56226374
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  37)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3231
    SETDIJ:  cpu time    2.4369: real time    2.4389
     EDDAV:  cpu time   56.7082: real time   57.5155
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.5892: real time   60.3996

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2724479E-04  (-0.1497115E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321201 magnetization      -0.0012677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30755676
  -exchange      EXHF   =      2657.69189778
  -V(xc)+E(xc)   XCENC  =      3214.32663129
  PAW double counting   =    104409.39242859  -103449.64899961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95331036
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56229098 eV

  energy without entropy =    -1174.56229098  energy(sigma->0) =    -1174.56229098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  38)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3172
    SETDIJ:  cpu time    2.4261: real time    2.4390
     EDDAV:  cpu time   57.7215: real time   58.4186
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1198
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.5862: real time   61.2969

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2608297E-04  (-0.1403981E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321143 magnetization      -0.0012491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30779901
  -exchange      EXHF   =      2657.69188886
  -V(xc)+E(xc)   XCENC  =      3214.32662579
  PAW double counting   =    104409.39223800  -103449.64881699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95307179
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56231706 eV

  energy without entropy =    -1174.56231706  energy(sigma->0) =    -1174.56231706
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  39)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3186
    SETDIJ:  cpu time    2.4330: real time    2.4335
     EDDAV:  cpu time   57.6950: real time   58.2687
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1208
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.5688: real time   61.1438

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2495655E-04  (-0.1351652E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321165 magnetization      -0.0012310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30793470
  -exchange      EXHF   =      2657.69189373
  -V(xc)+E(xc)   XCENC  =      3214.32661849
  PAW double counting   =    104409.39187544  -103449.64843987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95297320
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56234202 eV

  energy without entropy =    -1174.56234202  energy(sigma->0) =    -1174.56234202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(  40)  ---------------------------------------


    POTLOK:  cpu time    0.3206: real time    0.3243
    SETDIJ:  cpu time    2.4258: real time    2.4393
     EDDAV:  cpu time   55.0742: real time   56.5209
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   57.8215: real time   59.2854

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.2388362E-04  (-0.1302884E-05)
 number of electron     852.0000067 magnetization      -0.0000001
 augmentation part      164.0321165 magnetization      -0.0012310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57981.88050479
  -Hartree energ DENC   =    -26027.30817608
  -exchange      EXHF   =      2657.69188992
  -V(xc)+E(xc)   XCENC  =      3214.32661273
  PAW double counting   =    104409.39171734  -103449.64829688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.95273103
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.56236590 eV

  energy without entropy =    -1174.56236590  energy(sigma->0) =    -1174.56236590
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1031       2 -72.1277       3 -71.9358       4 -72.4416       5 -72.4699
       6 -72.0520       7 -72.6047       8 -72.4877       9 -72.1597      10 -71.8324
      11 -72.3327      12 -72.4892      13 -72.2483      14 -72.3782      15 -72.3341
      16 -72.4658      17 -72.4737      18 -72.4687      19 -72.3203      20 -72.5052
      21 -72.4507      22 -72.3245      23 -72.4488      24 -72.3987      25 -72.4250
      26 -72.3977      27 -72.1191      28 -72.3485      29 -72.4269      30 -72.5595
      31 -72.3773      32 -72.5004      33 -72.1505      34 -72.3582      35 -72.6005
      36 -64.0019      37 -63.9374      38 -64.2554      39 -64.0965      40 -63.9896
      41 -64.1778      42 -64.0689      43 -64.2997      44 -64.0657      45 -69.5126
      46 -63.3671      47 -64.6963      48 -64.0322      49 -64.1224      50 -64.2728
      51 -64.1770      52 -64.1861      53 -64.3271      54 -63.9170      55 -63.9647
      56 -64.0922      57 -64.1123      58 -63.9725      59 -64.3017      60 -64.2051
      61 -64.1636      62 -64.1543      63 -69.5909      64 -64.0973      65 -64.4288
      66 -64.6880      67 -64.0128      68 -64.1760      69 -63.9803      70 -64.0423
      71 -64.0465      72 -64.3287      73 -64.1721      74 -64.0197      75 -64.3677
      76 -64.1574      77 -63.9424      78 -64.3013      79 -64.0807      80 -64.0222
      81 -64.3343      82 -64.3339      83 -64.1736      84 -64.1278      85 -64.1677
      86 -64.1797      87 -63.9079      88 -64.0994      89 -64.1374      90 -64.2486
      91 -63.8500      92 -64.0380      93 -64.0742      94 -63.9816      95 -64.0936
      96 -64.1236      97 -63.9894      98 -64.0720      99 -64.3106     100 -64.0003
     101 -64.3586     102 -64.2041     103 -63.9641     104 -64.0218     105 -64.2507
     106 -64.0127     107 -64.0478
 
 
 
 E-fermi :   2.4660     XC(G=0):  -8.7420     alpha+bet :-12.3988

 Fermi energy:         2.4660399017

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5546      1.00000
      2     -58.5462      1.00000
      3     -58.5320      1.00000
      4     -58.4714      1.00000
      5     -58.4659      1.00000
      6     -58.4568      1.00000
      7     -58.4496      1.00000
      8     -58.4440      1.00000
      9     -58.4401      1.00000
     10     -58.4335      1.00000
     11     -58.4215      1.00000
     12     -58.4175      1.00000
     13     -58.4035      1.00000
     14     -58.4015      1.00000
     15     -58.3992      1.00000
     16     -58.3771      1.00000
     17     -58.3734      1.00000
     18     -58.3667      1.00000
     19     -58.3424      1.00000
     20     -58.3387      1.00000
     21     -58.3217      1.00000
     22     -58.3200      1.00000
     23     -58.3156      1.00000
     24     -58.3084      1.00000
     25     -58.2937      1.00000
     26     -58.2913      1.00000
     27     -58.2174      1.00000
     28     -58.1917      1.00000
     29     -58.1831      1.00000
     30     -58.1604      1.00000
     31     -58.1385      1.00000
     32     -58.0796      1.00000
     33     -58.0612      1.00000
     34     -58.0050      1.00000
     35     -57.8190      1.00000
     36     -33.3098      1.00000
     37     -33.2964      1.00000
     38     -33.2874      1.00000
     39     -33.2766      1.00000
     40     -33.2681      1.00000
     41     -33.2460      1.00000
     42     -33.2404      1.00000
     43     -33.2383      1.00000
     44     -33.2216      1.00000
     45     -33.2109      1.00000
     46     -33.2029      1.00000
     47     -33.1993      1.00000
     48     -33.1935      1.00000
     49     -33.1819      1.00000
     50     -33.1755      1.00000
     51     -33.1721      1.00000
     52     -33.1588      1.00000
     53     -33.1522      1.00000
     54     -33.1448      1.00000
     55     -33.1366      1.00000
     56     -33.1353      1.00000
     57     -33.1215      1.00000
     58     -33.1183      1.00000
     59     -33.1125      1.00000
     60     -33.1103      1.00000
     61     -33.1100      1.00000
     62     -33.1029      1.00000
     63     -33.0937      1.00000
     64     -33.0814      1.00000
     65     -33.0769      1.00000
     66     -33.0717      1.00000
     67     -33.0667      1.00000
     68     -33.0652      1.00000
     69     -33.0629      1.00000
     70     -33.0543      1.00000
     71     -33.0518      1.00000
     72     -33.0432      1.00000
     73     -33.0389      1.00000
     74     -33.0334      1.00000
     75     -33.0315      1.00000
     76     -33.0273      1.00000
     77     -33.0201      1.00000
     78     -33.0133      1.00000
     79     -33.0098      1.00000
     80     -33.0018      1.00000
     81     -33.0014      1.00000
     82     -32.9993      1.00000
     83     -32.9947      1.00000
     84     -32.9870      1.00000
     85     -32.9835      1.00000
     86     -32.9784      1.00000
     87     -32.9744      1.00000
     88     -32.9725      1.00000
     89     -32.9660      1.00000
     90     -32.9564      1.00000
     91     -32.9490      1.00000
     92     -32.9458      1.00000
     93     -32.9389      1.00000
     94     -32.9338      1.00000
     95     -32.9258      1.00000
     96     -32.9240      1.00000
     97     -32.9224      1.00000
     98     -32.9190      1.00000
     99     -32.9117      1.00000
    100     -32.9102      1.00000
    101     -32.9064      1.00000
    102     -32.9006      1.00000
    103     -32.8921      1.00000
    104     -32.8890      1.00000
    105     -32.8852      1.00000
    106     -32.8823      1.00000
    107     -32.8770      1.00000
    108     -32.8660      1.00000
    109     -32.8642      1.00000
    110     -32.8631      1.00000
    111     -32.8598      1.00000
    112     -32.8517      1.00000
    113     -32.8450      1.00000
    114     -32.8425      1.00000
    115     -32.8406      1.00000
    116     -32.8372      1.00000
    117     -32.8332      1.00000
    118     -32.8266      1.00000
    119     -32.8238      1.00000
    120     -32.8151      1.00000
    121     -32.8111      1.00000
    122     -32.7862      1.00000
    123     -32.7697      1.00000
    124     -32.7588      1.00000
    125     -32.7440      1.00000
    126     -32.7433      1.00000
    127     -32.7304      1.00000
    128     -32.7252      1.00000
    129     -32.7154      1.00000
    130     -32.6938      1.00000
    131     -32.6890      1.00000
    132     -32.6765      1.00000
    133     -32.6731      1.00000
    134     -32.6645      1.00000
    135     -32.6223      1.00000
    136     -32.5868      1.00000
    137     -32.5618      1.00000
    138     -32.5240      1.00000
    139     -32.4109      1.00000
    140     -32.3837      1.00000
    141     -27.2893      1.00000
    142     -17.1562      1.00000
    143     -16.8257      1.00000
    144     -16.7802      1.00000
    145     -16.7425      1.00000
    146     -16.7014      1.00000
    147     -16.5770      1.00000
    148     -16.5628      1.00000
    149     -16.5417      1.00000
    150     -16.4879      1.00000
    151     -16.4603      1.00000
    152     -16.3953      1.00000
    153     -16.2928      1.00000
    154     -16.2272      1.00000
    155     -16.2087      1.00000
    156     -16.1181      1.00000
    157     -16.0848      1.00000
    158     -16.0758      1.00000
    159     -16.0272      1.00000
    160     -16.0070      1.00000
    161     -15.9808      1.00000
    162     -15.9616      1.00000
    163     -15.9536      1.00000
    164     -15.9396      1.00000
    165     -15.9274      1.00000
    166     -15.9054      1.00000
    167     -15.8970      1.00000
    168     -15.8810      1.00000
    169     -15.8545      1.00000
    170     -15.8485      1.00000
    171     -15.8398      1.00000
    172     -15.8181      1.00000
    173     -15.7848      1.00000
    174     -15.7810      1.00000
    175     -15.7667      1.00000
    176     -15.7501      1.00000
    177     -15.7252      1.00000
    178     -15.7041      1.00000
    179     -15.6892      1.00000
    180     -15.6743      1.00000
    181     -15.6710      1.00000
    182     -15.6492      1.00000
    183     -15.6182      1.00000
    184     -15.5966      1.00000
    185     -15.5891      1.00000
    186     -15.5813      1.00000
    187     -15.5676      1.00000
    188     -15.5609      1.00000
    189     -15.5388      1.00000
    190     -15.5283      1.00000
    191     -15.5202      1.00000
    192     -15.4958      1.00000
    193     -15.4866      1.00000
    194     -15.4679      1.00000
    195     -15.4499      1.00000
    196     -15.4480      1.00000
    197     -15.4397      1.00000
    198     -15.4219      1.00000
    199     -15.4043      1.00000
    200     -15.3886      1.00000
    201     -15.3742      1.00000
    202     -15.3638      1.00000
    203     -15.3396      1.00000
    204     -15.2979      1.00000
    205     -15.2778      1.00000
    206     -15.2491      1.00000
    207     -15.2261      1.00000
    208     -15.1934      1.00000
    209     -15.1540      1.00000
    210     -15.0470      1.00000
    211     -14.6538      1.00000
    212     -13.9074      1.00000
    213      -7.1461      1.00000
    214      -6.7567      1.00000
    215      -4.9452      1.00000
    216      -3.0404      1.00000
    217      -3.0121      1.00000
    218      -3.0070      1.00000
    219      -3.0001      1.00000
    220      -2.9889      1.00000
    221      -2.9603      1.00000
    222      -2.9436      1.00000
    223      -2.9363      1.00000
    224      -2.9119      1.00000
    225      -2.9081      1.00000
    226      -2.8502      1.00000
    227      -2.8454      1.00000
    228      -2.8238      1.00000
    229      -2.8119      1.00000
    230      -2.7901      1.00000
    231      -2.7769      1.00000
    232      -2.7353      1.00000
    233      -2.7180      1.00000
    234      -2.6814      1.00000
    235      -2.5980      1.00000
    236      -2.5846      1.00000
    237      -2.5425      1.00000
    238      -2.4754      1.00000
    239      -2.4031      1.00000
    240      -2.3612      1.00000
    241      -2.3326      1.00000
    242      -2.3080      1.00000
    243      -2.2595      1.00000
    244      -2.1971      1.00000
    245      -2.1558      1.00000
    246      -2.1204      1.00000
    247      -2.0907      1.00000
    248      -2.0070      1.00000
    249      -1.9951      1.00000
    250      -1.9835      1.00000
    251      -1.9553      1.00000
    252      -1.9396      1.00000
    253      -1.9342      1.00000
    254      -1.9231      1.00000
    255      -1.9164      1.00000
    256      -1.8935      1.00000
    257      -1.8839      1.00000
    258      -1.8692      1.00000
    259      -1.8594      1.00000
    260      -1.8576      1.00000
    261      -1.8444      1.00000
    262      -1.8112      1.00000
    263      -1.7984      1.00000
    264      -1.7468      1.00000
    265      -1.7349      1.00000
    266      -1.7243      1.00000
    267      -1.7050      1.00000
    268      -1.6955      1.00000
    269      -1.6914      1.00000
    270      -1.6770      1.00000
    271      -1.6603      1.00000
    272      -1.6263      1.00000
    273      -1.6172      1.00000
    274      -1.5830      1.00000
    275      -1.5570      1.00000
    276      -1.5378      1.00000
    277      -1.5184      1.00000
    278      -1.4952      1.00000
    279      -1.4558      1.00000
    280      -1.4134      1.00000
    281      -1.3841      1.00000
    282      -1.3378      1.00000
    283      -1.3283      1.00000
    284      -1.3161      1.00000
    285      -1.3003      1.00000
    286      -1.2901      1.00000
    287      -1.2530      1.00000
    288      -1.2200      1.00000
    289      -1.2110      1.00000
    290      -1.1986      1.00000
    291      -1.1843      1.00000
    292      -1.1753      1.00000
    293      -1.1653      1.00000
    294      -1.1485      1.00000
    295      -1.1352      1.00000
    296      -1.1298      1.00000
    297      -1.0971      1.00000
    298      -1.0788      1.00000
    299      -1.0709      1.00000
    300      -1.0638      1.00000
    301      -1.0503      1.00000
    302      -1.0314      1.00000
    303      -1.0195      1.00000
    304      -1.0172      1.00000
    305      -0.9995      1.00000
    306      -0.9862      1.00000
    307      -0.9760      1.00000
    308      -0.9665      1.00000
    309      -0.9488      1.00000
    310      -0.9353      1.00000
    311      -0.9126      1.00000
    312      -0.9005      1.00000
    313      -0.8892      1.00000
    314      -0.8761      1.00000
    315      -0.8380      1.00000
    316      -0.8047      1.00000
    317      -0.7895      1.00000
    318      -0.7497      1.00000
    319      -0.7364      1.00000
    320      -0.7266      1.00000
    321      -0.7118      1.00000
    322      -0.6767      1.00000
    323      -0.6510      1.00000
    324      -0.5944      1.00000
    325      -0.5233      1.00000
    326      -0.4853      1.00000
    327      -0.4278      1.00000
    328      -0.3315      1.00000
    329      -0.2707      1.00000
    330      -0.2201      1.00000
    331      -0.2105      1.00000
    332      -0.2035      1.00000
    333      -0.1642      1.00000
    334      -0.1156      1.00000
    335      -0.1041      1.00000
    336      -0.1019      1.00000
    337      -0.0843      1.00000
    338      -0.0801      1.00000
    339      -0.0537      1.00000
    340      -0.0230      1.00000
    341      -0.0179      1.00000
    342      -0.0057      1.00000
    343       0.0102      1.00000
    344       0.0363      1.00000
    345       0.0860      1.00000
    346       0.0902      1.00000
    347       0.1337      1.00000
    348       0.1921      1.00000
    349       0.2039      1.00000
    350       0.2802      1.00000
    351       0.3297      1.00000
    352       0.3679      1.00000
    353       0.3791      1.00000
    354       0.4042      1.00000
    355       0.4362      1.00000
    356       0.4597      1.00000
    357       0.4714      1.00000
    358       0.5057      1.00000
    359       0.5215      1.00000
    360       0.5463      1.00000
    361       0.5632      1.00000
    362       0.5708      1.00000
    363       0.5855      1.00000
    364       0.6221      1.00000
    365       0.6478      1.00000
    366       0.6549      1.00000
    367       0.6879      1.00000
    368       0.7092      1.00000
    369       0.7449      1.00000
    370       0.7613      1.00000
    371       0.7992      1.00000
    372       0.8142      1.00000
    373       0.8419      1.00000
    374       0.9006      1.00000
    375       0.9212      1.00000
    376       0.9483      1.00000
    377       0.9858      1.00000
    378       1.0342      1.00000
    379       1.0814      1.00000
    380       1.1290      1.00000
    381       1.1379      1.00000
    382       1.1527      1.00000
    383       1.2070      1.00000
    384       1.2181      1.00000
    385       1.2248      1.00000
    386       1.2641      1.00000
    387       1.2889      1.00000
    388       1.3006      1.00000
    389       1.3193      1.00000
    390       1.3323      1.00000
    391       1.3343      1.00000
    392       1.3547      1.00000
    393       1.3693      1.00000
    394       1.3783      1.00000
    395       1.4010      1.00000
    396       1.4225      1.00000
    397       1.4266      1.00000
    398       1.4492      1.00000
    399       1.4594      1.00000
    400       1.4759      1.00000
    401       1.4784      1.00000
    402       1.4859      1.00000
    403       1.5144      1.00000
    404       1.5291      1.00000
    405       1.5370      1.00000
    406       1.5690      1.00000
    407       1.6116      1.00000
    408       1.6444      1.00000
    409       1.6485      1.00000
    410       1.7023      1.00000
    411       1.7513      1.00000
    412       1.8113      1.00000
    413       1.8621      1.00000
    414       1.9044      1.00000
    415       1.9484      1.00000
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    418       2.0008      1.00000
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    426       2.2069      1.00000
    427       4.4156      0.00000
    428       6.0599      0.00000
    429       6.3896      0.00000
    430       6.4586      0.00000
    431       6.7760      0.00000
    432       6.9047      0.00000
    433       6.9153      0.00000
    434       6.9335      0.00000
    435       6.9382      0.00000
    436       6.9521      0.00000
    437       6.9614      0.00000
    438       6.9802      0.00000
    439       7.0096      0.00000
    440       7.0320      0.00000
    441       7.0365      0.00000
    442       7.0651      0.00000
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    450       7.1663      0.00000
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    454       7.2481      0.00000
    455       7.2533      0.00000
    456       7.2634      0.00000
    457       7.2701      0.00000
    458       7.2934      0.00000
    459       7.3088      0.00000
    460       7.3169      0.00000
    461       7.3320      0.00000
    462       7.3616      0.00000
    463       7.3740      0.00000
    464       7.3962      0.00000
    465       7.4019      0.00000
    466       7.4338      0.00000
    467       7.4367      0.00000
    468       7.4617      0.00000
    469       7.4804      0.00000
    470       7.5008      0.00000
    471       7.5103      0.00000
    472       7.5261      0.00000
    473       7.5321      0.00000
    474       7.5422      0.00000
    475       7.5590      0.00000
    476       7.5667      0.00000
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    500       8.0322      0.00000
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    526       8.6869      0.00000
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    566      10.2200      0.00000
    567      10.2391      0.00000
    568      10.2504      0.00000
 Fermi energy:         2.4660399017

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5546      1.00000
      2     -58.5461      1.00000
      3     -58.5313      1.00000
      4     -58.4714      1.00000
      5     -58.4659      1.00000
      6     -58.4566      1.00000
      7     -58.4496      1.00000
      8     -58.4440      1.00000
      9     -58.4400      1.00000
     10     -58.4335      1.00000
     11     -58.4216      1.00000
     12     -58.4175      1.00000
     13     -58.4035      1.00000
     14     -58.4017      1.00000
     15     -58.3993      1.00000
     16     -58.3771      1.00000
     17     -58.3733      1.00000
     18     -58.3668      1.00000
     19     -58.3424      1.00000
     20     -58.3387      1.00000
     21     -58.3217      1.00000
     22     -58.3200      1.00000
     23     -58.3164      1.00000
     24     -58.3083      1.00000
     25     -58.2938      1.00000
     26     -58.2913      1.00000
     27     -58.2175      1.00000
     28     -58.1958      1.00000
     29     -58.1828      1.00000
     30     -58.1540      1.00000
     31     -58.1356      1.00000
     32     -58.0781      1.00000
     33     -58.0629      1.00000
     34     -58.0053      1.00000
     35     -57.8276      1.00000
     36     -33.3099      1.00000
     37     -33.2964      1.00000
     38     -33.2876      1.00000
     39     -33.2765      1.00000
     40     -33.2681      1.00000
     41     -33.2460      1.00000
     42     -33.2403      1.00000
     43     -33.2383      1.00000
     44     -33.2216      1.00000
     45     -33.2108      1.00000
     46     -33.2030      1.00000
     47     -33.1991      1.00000
     48     -33.1935      1.00000
     49     -33.1819      1.00000
     50     -33.1750      1.00000
     51     -33.1717      1.00000
     52     -33.1590      1.00000
     53     -33.1521      1.00000
     54     -33.1448      1.00000
     55     -33.1364      1.00000
     56     -33.1353      1.00000
     57     -33.1217      1.00000
     58     -33.1178      1.00000
     59     -33.1124      1.00000
     60     -33.1103      1.00000
     61     -33.1097      1.00000
     62     -33.1029      1.00000
     63     -33.0934      1.00000
     64     -33.0813      1.00000
     65     -33.0768      1.00000
     66     -33.0715      1.00000
     67     -33.0666      1.00000
     68     -33.0651      1.00000
     69     -33.0628      1.00000
     70     -33.0542      1.00000
     71     -33.0517      1.00000
     72     -33.0433      1.00000
     73     -33.0386      1.00000
     74     -33.0333      1.00000
     75     -33.0314      1.00000
     76     -33.0273      1.00000
     77     -33.0202      1.00000
     78     -33.0133      1.00000
     79     -33.0097      1.00000
     80     -33.0019      1.00000
     81     -33.0015      1.00000
     82     -32.9994      1.00000
     83     -32.9946      1.00000
     84     -32.9867      1.00000
     85     -32.9836      1.00000
     86     -32.9781      1.00000
     87     -32.9746      1.00000
     88     -32.9724      1.00000
     89     -32.9660      1.00000
     90     -32.9564      1.00000
     91     -32.9491      1.00000
     92     -32.9461      1.00000
     93     -32.9388      1.00000
     94     -32.9340      1.00000
     95     -32.9258      1.00000
     96     -32.9240      1.00000
     97     -32.9222      1.00000
     98     -32.9189      1.00000
     99     -32.9119      1.00000
    100     -32.9101      1.00000
    101     -32.9064      1.00000
    102     -32.9007      1.00000
    103     -32.8922      1.00000
    104     -32.8891      1.00000
    105     -32.8856      1.00000
    106     -32.8836      1.00000
    107     -32.8771      1.00000
    108     -32.8663      1.00000
    109     -32.8631      1.00000
    110     -32.8630      1.00000
    111     -32.8588      1.00000
    112     -32.8517      1.00000
    113     -32.8455      1.00000
    114     -32.8426      1.00000
    115     -32.8406      1.00000
    116     -32.8367      1.00000
    117     -32.8330      1.00000
    118     -32.8273      1.00000
    119     -32.8238      1.00000
    120     -32.8138      1.00000
    121     -32.8101      1.00000
    122     -32.7869      1.00000
    123     -32.7685      1.00000
    124     -32.7596      1.00000
    125     -32.7436      1.00000
    126     -32.7405      1.00000
    127     -32.7285      1.00000
    128     -32.7241      1.00000
    129     -32.7152      1.00000
    130     -32.6923      1.00000
    131     -32.6885      1.00000
    132     -32.6765      1.00000
    133     -32.6735      1.00000
    134     -32.6639      1.00000
    135     -32.6223      1.00000
    136     -32.5871      1.00000
    137     -32.5618      1.00000
    138     -32.5327      1.00000
    139     -32.4171      1.00000
    140     -32.3934      1.00000
    141     -27.3097      1.00000
    142     -17.1559      1.00000
    143     -16.8250      1.00000
    144     -16.7797      1.00000
    145     -16.7422      1.00000
    146     -16.7011      1.00000
    147     -16.5768      1.00000
    148     -16.5626      1.00000
    149     -16.5421      1.00000
    150     -16.4881      1.00000
    151     -16.4594      1.00000
    152     -16.3950      1.00000
    153     -16.2924      1.00000
    154     -16.2270      1.00000
    155     -16.2081      1.00000
    156     -16.1178      1.00000
    157     -16.0840      1.00000
    158     -16.0748      1.00000
    159     -16.0261      1.00000
    160     -16.0059      1.00000
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    162     -15.9619      1.00000
    163     -15.9520      1.00000
    164     -15.9394      1.00000
    165     -15.9274      1.00000
    166     -15.9071      1.00000
    167     -15.8972      1.00000
    168     -15.8815      1.00000
    169     -15.8546      1.00000
    170     -15.8476      1.00000
    171     -15.8403      1.00000
    172     -15.8180      1.00000
    173     -15.7842      1.00000
    174     -15.7807      1.00000
    175     -15.7673      1.00000
    176     -15.7488      1.00000
    177     -15.7248      1.00000
    178     -15.7037      1.00000
    179     -15.6894      1.00000
    180     -15.6743      1.00000
    181     -15.6706      1.00000
    182     -15.6487      1.00000
    183     -15.6172      1.00000
    184     -15.5961      1.00000
    185     -15.5879      1.00000
    186     -15.5813      1.00000
    187     -15.5674      1.00000
    188     -15.5619      1.00000
    189     -15.5386      1.00000
    190     -15.5285      1.00000
    191     -15.5209      1.00000
    192     -15.4961      1.00000
    193     -15.4879      1.00000
    194     -15.4685      1.00000
    195     -15.4491      1.00000
    196     -15.4482      1.00000
    197     -15.4389      1.00000
    198     -15.4217      1.00000
    199     -15.4045      1.00000
    200     -15.3885      1.00000
    201     -15.3756      1.00000
    202     -15.3631      1.00000
    203     -15.3392      1.00000
    204     -15.2955      1.00000
    205     -15.2791      1.00000
    206     -15.2462      1.00000
    207     -15.2267      1.00000
    208     -15.1725      1.00000
    209     -15.1644      1.00000
    210     -15.0897      1.00000
    211     -14.5742      1.00000
    212     -13.9355      1.00000
    213      -7.0920      1.00000
    214      -6.8045      1.00000
    215      -5.0394      1.00000
    216      -3.0391      1.00000
    217      -3.0115      1.00000
    218      -3.0061      1.00000
    219      -3.0003      1.00000
    220      -2.9890      1.00000
    221      -2.9603      1.00000
    222      -2.9436      1.00000
    223      -2.9363      1.00000
    224      -2.9104      1.00000
    225      -2.9077      1.00000
    226      -2.8509      1.00000
    227      -2.8451      1.00000
    228      -2.8246      1.00000
    229      -2.8125      1.00000
    230      -2.7901      1.00000
    231      -2.7764      1.00000
    232      -2.7352      1.00000
    233      -2.7204      1.00000
    234      -2.6807      1.00000
    235      -2.5984      1.00000
    236      -2.5850      1.00000
    237      -2.5423      1.00000
    238      -2.4768      1.00000
    239      -2.4005      1.00000
    240      -2.3617      1.00000
    241      -2.3319      1.00000
    242      -2.3126      1.00000
    243      -2.2611      1.00000
    244      -2.1993      1.00000
    245      -2.1539      1.00000
    246      -2.1183      1.00000
    247      -2.0891      1.00000
    248      -2.0042      1.00000
    249      -1.9950      1.00000
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    251      -1.9548      1.00000
    252      -1.9398      1.00000
    253      -1.9341      1.00000
    254      -1.9221      1.00000
    255      -1.9163      1.00000
    256      -1.8930      1.00000
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    258      -1.8684      1.00000
    259      -1.8603      1.00000
    260      -1.8576      1.00000
    261      -1.8446      1.00000
    262      -1.8098      1.00000
    263      -1.7986      1.00000
    264      -1.7466      1.00000
    265      -1.7344      1.00000
    266      -1.7256      1.00000
    267      -1.7060      1.00000
    268      -1.6939      1.00000
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    270      -1.6765      1.00000
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    274      -1.5859      1.00000
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    276      -1.5389      1.00000
    277      -1.5168      1.00000
    278      -1.4957      1.00000
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    280      -1.4132      1.00000
    281      -1.3816      1.00000
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    289      -1.2106      1.00000
    290      -1.1978      1.00000
    291      -1.1830      1.00000
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    294      -1.1473      1.00000
    295      -1.1365      1.00000
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    298      -1.0801      1.00000
    299      -1.0689      1.00000
    300      -1.0638      1.00000
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    506       8.2344      0.00000
    507       8.2551      0.00000
    508       8.3076      0.00000
    509       8.3123      0.00000
    510       8.3344      0.00000
    511       8.3745      0.00000
    512       8.3795      0.00000
    513       8.4034      0.00000
    514       8.4093      0.00000
    515       8.4396      0.00000
    516       8.4637      0.00000
    517       8.4802      0.00000
    518       8.4934      0.00000
    519       8.5213      0.00000
    520       8.5394      0.00000
    521       8.5463      0.00000
    522       8.5845      0.00000
    523       8.6225      0.00000
    524       8.6248      0.00000
    525       8.6484      0.00000
    526       8.6861      0.00000
    527       8.7418      0.00000
    528       8.8056      0.00000
    529       8.8277      0.00000
    530       8.8785      0.00000
    531       8.8802      0.00000
    532       8.9417      0.00000
    533       8.9969      0.00000
    534       9.0409      0.00000
    535       9.0819      0.00000
    536       9.1033      0.00000
    537       9.1417      0.00000
    538       9.1768      0.00000
    539       9.1937      0.00000
    540       9.2282      0.00000
    541       9.2431      0.00000
    542       9.2468      0.00000
    543       9.3017      0.00000
    544       9.3713      0.00000
    545       9.3845      0.00000
    546       9.5744      0.00000
    547       9.5884      0.00000
    548       9.6459      0.00000
    549       9.7073      0.00000
    550       9.7337      0.00000
    551       9.7963      0.00000
    552       9.8036      0.00000
    553       9.8480      0.00000
    554       9.8762      0.00000
    555       9.8842      0.00000
    556       9.9139      0.00000
    557       9.9532      0.00000
    558       9.9722      0.00000
    559       9.9939      0.00000
    560      10.0559      0.00000
    561      10.0803      0.00000
    562      10.1002      0.00000
    563      10.1061      0.00000
    564      10.1422      0.00000
    565      10.1566      0.00000
    566      10.2200      0.00000
    567      10.2397      0.00000
    568      10.2726      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.804 -19.168  -0.009  -0.003  -0.002   0.010   0.002   0.002
-19.168   7.142  -0.006  -0.001  -0.001  -0.002  -0.001  -0.000
 -0.009  -0.006 -23.138   0.030   0.001   7.536  -0.021  -0.001
 -0.003  -0.001   0.030 -23.138  -0.002  -0.021   7.536   0.001
 -0.002  -0.001   0.001  -0.002 -23.151  -0.001   0.001   7.546
  0.010  -0.002   7.536  -0.021  -0.001   6.391   0.007   0.000
  0.002  -0.001  -0.021   7.536   0.001   0.007   6.391  -0.000
  0.002  -0.000  -0.001   0.001   7.546   0.000  -0.000   6.385
  0.001   0.001  -0.001   0.000  -0.011   0.001  -0.000   0.006
  0.016   0.012   0.008  -0.010   0.000  -0.001   0.005  -0.000
  0.002   0.001   0.002   0.002   0.000  -0.003  -0.001  -0.000
 -0.001  -0.001   0.000  -0.001  -0.012  -0.000   0.001   0.003
 -0.005  -0.001   0.002  -0.010  -0.001  -0.004   0.002   0.000
  0.001   0.001  -0.001   0.000  -0.013   0.001  -0.000   0.006
  0.019   0.015   0.009  -0.012   0.000  -0.001   0.006  -0.000
  0.003   0.001   0.002   0.003   0.000  -0.003  -0.002  -0.000
 -0.001  -0.001   0.000  -0.002  -0.014  -0.000   0.001   0.004
 -0.006  -0.001   0.002  -0.012  -0.001  -0.005   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.805 -19.167  -0.008  -0.002  -0.002   0.010   0.002   0.001
-19.167   7.141  -0.006  -0.001  -0.001  -0.002  -0.001  -0.000
 -0.008  -0.006 -23.137   0.030   0.002   7.536  -0.021  -0.001
 -0.002  -0.001   0.030 -23.137  -0.002  -0.021   7.536   0.001
 -0.002  -0.001   0.002  -0.002 -23.151  -0.001   0.001   7.545
  0.010  -0.002   7.536  -0.021  -0.001   6.391   0.007   0.000
  0.002  -0.001  -0.021   7.536   0.001   0.007   6.391  -0.000
  0.001  -0.000  -0.001   0.001   7.545   0.000  -0.000   6.385
  0.001   0.001  -0.000   0.000  -0.011   0.001  -0.000   0.006
  0.016   0.012   0.008  -0.010   0.000  -0.001   0.005  -0.000
  0.002   0.001   0.001   0.002   0.000  -0.003  -0.001  -0.000
 -0.001  -0.001   0.000  -0.001  -0.012  -0.000   0.001   0.003
 -0.006  -0.001   0.002  -0.010  -0.001  -0.004   0.002   0.001
  0.001   0.001  -0.000   0.001  -0.013   0.001  -0.000   0.006
  0.020   0.014   0.010  -0.012   0.001  -0.002   0.006  -0.000
  0.003   0.001   0.002   0.002   0.000  -0.003  -0.001  -0.000
 -0.001  -0.001   0.001  -0.002  -0.014  -0.000   0.001   0.004
 -0.007  -0.001   0.002  -0.012  -0.002  -0.004   0.003   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.139   0.001   0.000   0.000   0.001   0.001   0.000   0.001   0.015   0.006  -0.000   0.000  -0.001  -0.014  -0.005
 -0.139   1.554   0.002   0.002   0.001  -0.033  -0.031  -0.006   0.009   0.199   0.049  -0.010   0.130  -0.003  -0.112  -0.034
  0.001   0.002   1.962  -0.000   0.000  -0.083   0.001   0.000  -0.004  -0.049   0.014  -0.001   0.031   0.005   0.045  -0.013
  0.000   0.002  -0.000   1.962   0.000   0.001  -0.082   0.000  -0.001   0.012  -0.015   0.001   0.050   0.001  -0.009   0.014
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.083   0.020  -0.001   0.001   0.054   0.004  -0.016   0.001  -0.001
  0.001  -0.033  -0.083   0.001   0.000   0.201   0.011   0.001  -0.048  -0.335   0.058  -0.001   0.142   0.032   0.212  -0.026
  0.001  -0.031   0.001  -0.082   0.000   0.011   0.216  -0.001  -0.004   0.048  -0.102  -0.007   0.249   0.002  -0.032   0.068
  0.000  -0.006   0.000   0.000  -0.083   0.001  -0.001   0.219   0.085  -0.002   0.008   0.318   0.016  -0.060   0.002  -0.006
  0.001   0.009  -0.004  -0.001   0.020  -0.048  -0.004   0.085   2.742   0.100  -0.004   0.305   0.036  -1.628  -0.068   0.000
  0.015   0.199  -0.049   0.012  -0.001  -0.335   0.048  -0.002   0.100   3.494  -0.374   0.009  -0.440  -0.068  -2.166   0.211
  0.006   0.049   0.014  -0.015   0.001   0.058  -0.102   0.008  -0.004  -0.374   9.306   0.030  -0.311   0.000   0.208  -6.081
 -0.000  -0.010  -0.001   0.001   0.054  -0.001  -0.007   0.318   0.305   0.009   0.030   3.546  -0.147  -0.200  -0.005  -0.019
  0.000   0.130   0.031   0.050   0.004   0.142   0.249   0.016   0.036  -0.440  -0.311  -0.147   9.531  -0.029   0.248   0.227
 -0.001  -0.003   0.005   0.001  -0.016   0.032   0.002  -0.060  -1.628  -0.068   0.000  -0.200  -0.029   0.971   0.047   0.001
 -0.014  -0.112   0.045  -0.009   0.001   0.212  -0.032   0.002  -0.068  -2.166   0.208  -0.005   0.248   0.047   1.363  -0.125
 -0.005  -0.034  -0.013   0.014  -0.001  -0.026   0.068  -0.006   0.000   0.211  -6.081  -0.019   0.227   0.001  -0.125   4.023
  0.000   0.006   0.001  -0.000  -0.049   0.001   0.005  -0.213  -0.200  -0.005  -0.019  -2.239   0.101   0.133   0.003   0.013
 -0.000  -0.104  -0.028  -0.044  -0.003  -0.074  -0.173  -0.011  -0.029   0.244   0.225   0.100  -6.276   0.022  -0.145  -0.160
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.002  -0.000   0.000  -0.000  -0.001  -0.000  -0.000   0.003   0.005  -0.003   0.001  -0.004  -0.002  -0.003   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.001  -0.000   0.002   0.001   0.001  -0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.003  -0.000  -0.000   0.000  -0.002  -0.000  -0.000   0.003   0.006  -0.004   0.001  -0.007  -0.003  -0.004   0.002
  0.000   0.005  -0.000  -0.000  -0.000  -0.002  -0.001  -0.001   0.006   0.009  -0.006   0.002  -0.011  -0.004  -0.006   0.003
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.004  -0.006   0.002  -0.001   0.005   0.002   0.003  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001  -0.000  -0.002  -0.001  -0.001   0.001
 -0.000  -0.004   0.001   0.000   0.000   0.002   0.001   0.001  -0.007  -0.011   0.005  -0.002   0.009   0.004   0.006  -0.002
 -0.000  -0.002   0.000   0.000  -0.000   0.001   0.000   0.000  -0.003  -0.004   0.002  -0.001   0.004   0.002   0.002  -0.001
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.004  -0.006   0.003  -0.001   0.006   0.002   0.005  -0.002
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.000   0.001  -0.002  -0.001  -0.002  -0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.003  -0.001  -0.000  -0.000  -0.001  -0.001  -0.000   0.004   0.006  -0.002   0.001  -0.005  -0.002  -0.004   0.001


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------




 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.230   6.318   1.647  10.195
    2        2.256   6.329   1.802  10.388
    3        2.262   6.335   1.824  10.421
    4        2.229   6.316   1.610  10.155
    5        2.233   6.325   1.642  10.200
    6        2.235   6.325   1.722  10.281
    7        2.224   6.306   1.602  10.132
    8        2.229   6.317   1.618  10.164
    9        2.250   6.325   1.760  10.335
   10        2.236   6.305   1.690  10.232
   11        2.231   6.310   1.674  10.214
   12        2.227   6.309   1.618  10.154
   13        2.233   6.321   1.637  10.191
   14        2.231   6.321   1.628  10.180
   15        2.234   6.329   1.644  10.207
   16        2.227   6.313   1.609  10.149
   17        2.229   6.319   1.622  10.170
   18        2.230   6.318   1.654  10.201
   19        2.232   6.322   1.645  10.199
   20        2.228   6.310   1.619  10.157
   21        2.234   6.327   1.633  10.194
   22        2.232   6.323   1.633  10.187
   23        2.228   6.314   1.609  10.150
   24        2.232   6.322   1.643  10.197
   25        2.226   6.311   1.602  10.140
   26        2.231   6.319   1.633  10.183
   27        2.244   6.319   1.775  10.338
   28        2.231   6.322   1.638  10.190
   29        2.236   6.332   1.649  10.216
   30        2.228   6.303   1.651  10.183
   31        2.231   6.320   1.623  10.173
   32        2.230   6.320   1.622  10.172
   33        2.237   6.330   1.661  10.228
   34        2.231   6.322   1.624  10.177
   35        2.222   6.299   1.597  10.118
   36        1.591   3.550   0.000   5.141
   37        1.580   3.532   0.000   5.113
   38        1.575   3.537   0.000   5.113
   39        1.576   3.555   0.000   5.131
   40        1.575   3.546   0.000   5.121
   41        1.577   3.553   0.000   5.130
   42        1.576   3.550   0.000   5.125
   43        1.579   3.558   0.000   5.137
   44        1.576   3.545   0.000   5.121
   45        1.615   3.365   0.000   4.981
   46        1.588   3.458   0.000   5.046
   47        1.585   3.566   0.000   5.151
   48        1.573   3.531   0.000   5.104
   49        1.576   3.558   0.000   5.133
   50        1.578   3.560   0.000   5.137
   51        1.579   3.564   0.000   5.142
   52        1.576   3.553   0.000   5.129
   53        1.577   3.554   0.000   5.131
   54        1.592   3.532   0.000   5.124
   55        1.576   3.552   0.000   5.129
   56        1.576   3.550   0.000   5.126
   57        1.574   3.520   0.000   5.094
   58        1.576   3.546   0.000   5.122
   59        1.577   3.557   0.000   5.134
   60        1.578   3.544   0.000   5.122
   61        1.576   3.547   0.000   5.123
   62        1.576   3.547   0.000   5.123
   63        1.618   3.349   0.000   4.968
   64        1.576   3.552   0.000   5.128
   65        1.576   3.560   0.000   5.136
   66        1.585   3.568   0.000   5.153
   67        1.574   3.539   0.000   5.114
   68        1.577   3.560   0.000   5.137
   69        1.598   3.504   0.000   5.102
   70        1.577   3.553   0.000   5.130
   71        1.572   3.525   0.000   5.097
   72        1.578   3.560   0.000   5.137
   73        1.579   3.558   0.000   5.136
   74        1.576   3.543   0.000   5.119
   75        1.577   3.561   0.000   5.138
   76        1.577   3.557   0.000   5.134
   77        1.575   3.540   0.000   5.115
   78        1.577   3.560   0.000   5.137
   79        1.577   3.552   0.000   5.129
   80        1.576   3.544   0.000   5.119
   81        1.578   3.553   0.000   5.131
   82        1.577   3.558   0.000   5.135
   83        1.578   3.553   0.000   5.131
   84        1.577   3.549   0.000   5.126
   85        1.577   3.559   0.000   5.136
   86        1.576   3.545   0.000   5.121
   87        1.577   3.550   0.000   5.127
   88        1.577   3.549   0.000   5.127
   89        1.576   3.544   0.000   5.120
   90        1.576   3.552   0.000   5.129
   91        1.575   3.548   0.000   5.123
   92        1.576   3.548   0.000   5.124
   93        1.576   3.550   0.000   5.125
   94        1.576   3.544   0.000   5.120
   95        1.576   3.550   0.000   5.127
   96        1.577   3.552   0.000   5.129
   97        1.575   3.549   0.000   5.124
   98        1.575   3.548   0.000   5.123
   99        1.578   3.536   0.000   5.113
  100        1.579   3.552   0.000   5.130
  101        1.577   3.563   0.000   5.141
  102        1.577   3.556   0.000   5.133
  103        1.578   3.549   0.000   5.126
  104        1.575   3.540   0.000   5.115
  105        1.579   3.567   0.000   5.146
  106        1.575   3.545   0.000   5.120
  107        1.576   3.544   0.000   5.120
--------------------------------------------------
tot        191.820 476.224  57.860 725.904



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.002  -0.002
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.004  -0.004
   10       -0.000   0.000  -0.008  -0.008
   11       -0.000   0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000   0.000
   24        0.000  -0.000   0.000   0.000
   25        0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.001   0.005   0.006
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.001   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.003
   34       -0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.019   0.000   0.020
   37       -0.000   0.001   0.000   0.001
   38       -0.000  -0.005   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.002   0.034   0.000   0.036
   47        0.000   0.001   0.000   0.002
   48       -0.000  -0.003   0.000  -0.003
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.025   0.000  -0.026
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.002   0.000   0.002
   57        0.000   0.006   0.000   0.006
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.027   0.000  -0.027
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.009   0.000  -0.009
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72       -0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.001   0.000   0.001
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.002
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.001   0.000   0.001
  100        0.000   0.001   0.000   0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.006  -0.004   0.003
 
    CHARGE:  cpu time    0.1170: real time    0.1184
    FORLOC:  cpu time    0.0328: real time    0.0330
    FORHF :  cpu time  116.4346: real time  118.3079
    FORNL :  cpu time    0.8740: real time    0.8942
    STRESS:  cpu time    2.5577: real time    2.6250
    FORCOR:  cpu time    0.3488: real time    0.3506
    FORHAR:  cpu time    0.0436: real time    0.0480
    MIXING:  cpu time    0.0018: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21655.39235-21440.78173-14886.22570   146.12597   384.69495   453.35709
  Hartree  7174.24483  7291.81107 11561.25331    50.96973   221.53552   281.31248
  E(xc)   -3311.08291 -3310.97222 -3309.73411     0.26864     0.37742     0.37081
  Local     189.88393  -124.54816-10904.62882  -174.71639  -595.76049  -723.55637
  n-local -1038.72512 -1037.14941 -1037.08505    -1.52165    -4.09217    -2.14353
  augment  2308.17339  2305.27493  2303.73411    -1.83307     0.79427     0.08084
  Kinetic 15840.18400 15827.97546 15789.64689   -18.79145    -3.98865    -8.56528
  Fock    -2681.96945 -2680.72395 -2682.03179    -0.06476    -1.62482    -1.01309
  -------------------------------------------------------------------------------------
  Total      -5.44045     0.12922     4.17205     0.43700     1.93603    -0.15705
  in kB      -7.09918     0.16862     5.44407     0.57023     2.52630    -0.20493
  external pressure =       -0.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.271E+02 0.130E+03 0.442E+01   0.267E+02 -.133E+03 -.562E+01   -.352E-01 -.660E+00 -.487E+00   0.241E-04 0.583E-03 0.758E-03
   0.758E+01 -.222E+03 0.117E+02   -.872E+01 0.217E+03 -.123E+02   -.945E-01 -.244E+01 -.149E+01   -.239E-03 0.459E-03 -.402E-03
   0.222E+03 0.702E+01 -.428E+01   -.219E+03 -.673E+01 0.537E+01   0.238E+01 0.499E+00 0.167E+01   -.318E-03 -.646E-03 -.381E-03
   0.212E+02 0.261E+02 0.537E+01   -.212E+02 -.268E+02 -.534E+01   -.666E-01 -.488E+00 0.123E+00   0.480E-03 -.188E-03 0.811E-04
   0.256E+02 -.625E+02 -.452E+01   -.251E+02 0.627E+02 0.396E+01   -.338E+00 -.104E+01 -.203E+00   0.307E-03 0.738E-03 -.221E-03
   -.540E+02 0.342E+01 0.515E+01   0.544E+02 -.343E+01 -.579E+01   0.296E+01 -.475E-02 0.565E+00   0.219E-03 -.383E-03 0.647E-03
   -.763E+01 0.427E+02 -.997E+01   0.783E+01 -.427E+02 0.103E+02   0.376E+00 0.450E+00 -.141E+00   -.429E-03 -.232E-03 0.129E-03
   -.442E+02 -.114E+02 -.384E+01   0.444E+02 0.118E+02 0.416E+01   -.358E+00 0.111E+00 -.117E-01   -.151E-03 0.578E-03 0.103E-03
   0.125E+00 0.283E+02 -.285E+03   -.768E+00 -.278E+02 0.280E+03   -.142E+00 0.201E+01 -.143E+01   0.839E-03 -.145E-02 0.113E-03
   -.224E+02 0.189E+02 -.148E+03   0.224E+02 -.203E+02 0.151E+03   -.100E+00 -.208E+01 0.119E+01   -.983E-04 0.476E-03 -.806E-03
   -.215E+02 -.603E+02 -.250E+02   0.212E+02 0.579E+02 0.244E+02   -.109E+00 -.175E+01 -.351E+00   -.244E-04 0.803E-03 -.239E-03
   0.822E+02 -.163E+02 -.338E+02   -.814E+02 0.166E+02 0.343E+02   0.533E+00 0.579E+00 0.452E+00   -.138E-03 0.274E-03 0.547E-03
   0.513E+02 0.188E+01 -.793E+02   -.520E+02 -.211E+01 0.784E+02   -.231E+00 0.881E-01 -.120E+01   0.593E-03 -.581E-03 0.994E-04
   0.146E+02 0.113E+02 0.660E+01   -.149E+02 -.116E+02 -.726E+01   -.102E+00 0.634E+00 0.197E+00   0.289E-03 0.394E-03 -.106E-04
   -.455E+02 -.148E+02 -.171E+02   0.454E+02 0.149E+02 0.174E+02   0.626E+00 -.753E-01 0.667E+00   -.434E-03 0.130E-03 0.218E-03
   -.734E+01 0.935E+01 -.220E+02   0.796E+01 -.987E+01 0.216E+02   0.508E+00 -.223E+00 0.236E+00   -.595E-03 -.425E-03 0.137E-03
   -.423E+02 -.237E+02 -.796E+01   0.420E+02 0.238E+02 0.677E+01   -.117E+00 -.712E+00 0.256E+00   -.287E-03 0.285E-03 0.299E-05
   0.887E+01 -.328E+02 0.161E+02   -.831E+01 0.325E+02 -.149E+02   0.655E+00 -.112E+01 0.465E+00   0.301E-03 0.262E-03 -.277E-04
   -.254E+02 0.237E+02 -.189E+02   0.251E+02 -.236E+02 0.199E+02   -.121E+01 0.227E+00 -.154E+00   0.266E-03 -.510E-03 -.747E-03
   0.304E+02 -.144E+02 -.322E+02   -.292E+02 0.146E+02 0.314E+02   0.542E+00 -.794E+00 -.626E+00   0.214E-03 0.249E-03 -.538E-04
   0.312E+02 -.876E+01 0.701E+01   -.313E+02 0.899E+01 -.618E+01   0.987E-01 -.331E+00 -.125E-01   0.179E-04 0.180E-03 -.188E-04
   0.235E+02 0.231E+02 0.108E+02   -.233E+02 -.230E+02 -.101E+02   0.365E+00 0.128E+00 0.256E+00   0.620E-04 -.364E-03 -.133E-03
   0.333E+02 -.307E+01 0.122E+02   -.328E+02 0.300E+01 -.122E+02   0.639E+00 -.237E+00 0.236E+00   0.296E-04 0.188E-03 -.478E-04
   -.433E+02 0.174E+01 -.193E+02   0.428E+02 -.122E+01 0.190E+02   -.730E+00 0.689E+00 -.612E+00   -.280E-03 0.258E-03 -.703E-03
   -.415E+01 -.309E+01 -.290E+02   0.428E+01 0.253E+01 0.293E+02   0.323E+00 0.130E+00 -.150E+00   -.344E-03 -.490E-03 -.897E-03
   -.806E+00 -.199E+02 -.245E+02   0.365E+00 0.198E+02 0.238E+02   0.639E+00 0.564E+00 -.321E+00   -.260E-03 0.254E-03 -.118E-03
   -.410E+02 -.211E+02 0.291E+03   0.414E+02 0.213E+02 -.285E+03   -.324E+01 -.261E+00 0.844E+00   -.167E-02 0.410E-03 -.130E-04
   -.133E+02 0.206E+02 0.447E+02   0.133E+02 -.205E+02 -.453E+02   -.624E-01 -.106E+01 0.961E-01   0.224E-03 -.396E-03 0.239E-03
   0.247E+02 -.101E+02 0.236E+02   -.251E+02 0.977E+01 -.230E+02   0.538E+00 0.848E+00 -.162E+00   0.299E-03 0.366E-03 0.211E-03
   0.127E+03 0.137E+02 0.448E+02   -.124E+03 -.129E+02 -.436E+02   0.195E+01 0.182E+00 0.407E+00   0.395E-03 -.217E-03 -.239E-03
   0.200E+02 0.431E-01 0.243E+02   -.205E+02 0.103E+00 -.246E+02   0.611E+00 -.309E+00 0.704E-01   0.720E-04 -.197E-03 0.105E-04
   0.887E+01 -.114E+02 0.390E+01   -.839E+01 0.103E+02 -.454E+01   -.286E-01 0.272E+00 -.892E-03   0.119E-03 0.402E-03 -.729E-04
   -.800E+02 0.656E+01 0.127E+03   0.821E+02 -.623E+01 -.127E+03   0.606E+00 0.237E+00 -.131E+01   0.107E-02 -.477E-03 -.650E-03
   0.356E+01 0.151E+02 0.489E+02   -.276E+01 -.149E+02 -.489E+02   0.353E+00 -.128E+00 0.626E+00   -.323E-03 -.454E-03 0.236E-03
   -.345E+02 -.186E+02 0.458E+02   0.343E+02 0.187E+02 -.460E+02   0.140E+00 0.466E+00 -.918E-01   -.340E-03 0.797E-03 -.788E-04
   0.235E+02 0.596E+00 -.104E+03   -.262E+02 0.240E+00 0.104E+03   0.243E+01 -.919E+00 0.367E+00   -.424E-05 -.426E-03 -.703E-03
   -.840E+01 0.107E+03 0.108E+03   0.836E+01 -.117E+03 -.115E+03   0.118E+00 0.843E+01 0.600E+01   0.119E-04 0.390E-03 -.289E-03
   -.899E+01 -.501E+02 0.873E+02   0.952E+01 0.484E+02 -.970E+02   -.354E+00 0.213E+01 0.833E+01   0.256E-03 0.354E-03 0.190E-03
   0.477E+02 -.973E+01 0.632E+02   -.482E+02 0.113E+02 -.705E+02   0.315E+00 -.178E+01 0.639E+01   -.296E-04 -.354E-03 0.294E-03
   0.327E+02 0.694E+01 0.870E+02   -.345E+02 -.559E+01 -.938E+02   0.176E+01 -.128E+01 0.586E+01   0.248E-03 -.556E-04 0.756E-05
   0.327E+02 -.452E+02 0.976E+02   -.339E+02 0.483E+02 -.105E+03   0.104E+01 -.238E+01 0.658E+01   0.357E-04 0.363E-03 0.786E-04
   -.415E+01 -.478E+01 0.835E+02   0.145E+01 0.449E+01 -.914E+02   0.253E+01 0.603E+00 0.687E+01   -.270E-03 -.140E-03 0.201E-03
   0.342E+01 0.390E+02 0.850E+02   -.511E+01 -.417E+02 -.922E+02   0.158E+01 0.189E+01 0.659E+01   -.221E-03 -.523E-04 0.140E-04
   0.707E+01 0.239E+01 0.974E+02   -.966E+01 -.289E+01 -.106E+03   0.240E+01 0.180E+00 0.751E+01   -.129E-03 0.198E-03 0.613E-04
   0.149E+03 0.102E+03 0.539E-01   -.185E+03 -.143E+03 -.733E+01   0.309E+02 0.350E+02 0.612E+01   -.358E-03 0.801E-03 0.156E-02
   -.119E+02 0.222E+03 -.174E+03   0.101E+02 -.236E+03 0.187E+03   0.184E+01 0.130E+02 -.120E+02   -.435E-03 -.981E-05 0.710E-03
   0.206E+02 0.544E+02 -.691E+02   -.234E+02 -.637E+02 0.734E+02   0.260E+01 0.782E+01 -.373E+01   -.721E-04 0.451E-03 -.913E-04
   0.517E+02 -.285E+02 -.127E+03   -.513E+02 0.276E+02 0.137E+03   -.782E+00 0.111E+01 -.846E+01   -.281E-03 0.291E-03 -.210E-03
   0.909E+02 0.330E+02 -.942E+02   -.945E+02 -.324E+02 0.988E+02   0.306E+01 -.309E+00 -.388E+01   0.242E-03 -.384E-03 0.698E-04
   -.250E+02 0.418E+02 -.102E+03   0.282E+02 -.455E+02 0.109E+03   -.300E+01 0.288E+01 -.565E+01   0.176E-03 0.176E-03 0.915E-05
   -.208E+02 -.234E+02 -.125E+03   0.198E+02 0.244E+02 0.134E+03   0.712E+00 -.914E+00 -.724E+01   -.210E-04 0.202E-03 0.208E-03
   -.464E+02 -.488E+00 -.109E+03   0.486E+02 0.180E+01 0.116E+03   -.210E+01 -.734E+00 -.662E+01   -.224E-03 -.374E-03 0.205E-03
   -.131E+02 -.118E+02 -.105E+03   0.135E+02 0.127E+02 0.113E+03   -.320E+00 -.661E+00 -.687E+01   -.148E-03 0.162E-03 0.393E-04
   0.285E+02 -.297E+02 0.119E+03   -.336E+02 0.338E+02 -.122E+03   0.421E+01 -.397E+01 0.201E+01   -.103E-03 -.438E-03 -.878E-03
   -.889E+01 0.182E+02 -.677E+02   0.918E+01 -.169E+02 0.743E+02   -.186E+00 -.135E+01 -.576E+01   -.410E-04 -.215E-03 0.301E-03
   -.345E+01 -.500E+02 -.784E+02   0.484E+01 0.514E+02 0.869E+02   -.148E+01 -.129E+01 -.739E+01   -.182E-03 0.244E-03 0.992E-04
   0.555E+02 -.293E+01 -.928E+02   -.554E+02 0.298E+01 0.104E+03   -.374E+00 -.329E-01 -.975E+01   0.103E-03 -.110E-04 0.326E-06
   0.412E+01 0.104E+02 -.923E+02   -.301E+01 -.102E+02 0.998E+02   -.114E+01 -.103E+00 -.646E+01   0.137E-03 -.115E-03 0.362E-04
   -.219E+01 -.573E+01 -.915E+02   0.382E+01 0.474E+01 0.982E+02   -.157E+01 0.893E+00 -.586E+01   0.136E-03 0.205E-03 -.307E-04
   -.572E+02 0.677E+00 -.682E+02   0.626E+02 -.278E+00 0.740E+02   -.442E+01 -.422E+00 -.507E+01   0.209E-03 -.133E-03 -.134E-03
   -.252E+02 -.812E+01 -.823E+02   0.272E+02 0.952E+01 0.892E+02   -.143E+01 -.131E+01 -.626E+01   -.838E-04 -.144E-03 0.497E-04
   -.184E+02 0.155E+02 -.841E+02   0.185E+02 -.181E+02 0.909E+02   0.187E+00 0.246E+01 -.574E+01   -.337E-04 0.280E-03 -.289E-04
   -.933E+02 -.186E+03 0.177E+02   0.126E+03 0.231E+03 -.117E+02   -.276E+02 -.389E+02 -.505E+01   0.622E-03 -.108E-02 0.202E-02
   0.133E+02 0.170E+02 0.107E+03   -.134E+02 -.151E+02 -.114E+03   0.183E+00 -.167E+01 0.674E+01   0.364E-03 -.164E-05 0.208E-03
   0.437E+02 -.360E+02 0.121E+03   -.453E+02 0.354E+02 -.130E+03   0.111E+01 0.806E+00 0.706E+01   0.235E-03 0.207E-03 -.280E-03
   -.615E+02 -.142E+02 0.679E+02   0.723E+02 0.156E+02 -.717E+02   -.881E+01 -.126E+01 0.339E+01   0.798E-04 -.182E-03 -.377E-04
   -.590E+01 0.238E+02 0.106E+03   0.650E+01 -.246E+02 -.113E+03   -.701E-01 0.660E+00 0.627E+01   0.189E-04 -.121E-03 0.211E-04
   0.113E+02 -.315E+02 0.937E+02   -.124E+02 0.341E+02 -.998E+02   0.105E+01 -.234E+01 0.491E+01   0.426E-05 0.279E-03 -.491E-04
   -.286E+03 0.464E+02 0.178E+03   0.306E+03 -.498E+02 -.191E+03   -.171E+02 0.296E+01 0.106E+02   0.670E-03 -.612E-03 0.667E-03
   -.128E+02 0.189E+02 0.969E+02   0.133E+02 -.180E+02 -.103E+03   -.110E+01 -.855E+00 0.520E+01   -.394E-03 -.596E-05 0.266E-03
   -.397E+02 -.902E+02 0.114E+03   0.391E+02 0.944E+02 -.122E+03   0.821E+00 -.382E+01 0.738E+01   -.114E-03 0.458E-03 0.569E-04
   0.119E+02 -.488E+02 0.123E+03   -.129E+02 0.501E+02 -.129E+03   0.115E+01 -.877E+00 0.504E+01   -.815E-04 0.325E-03 0.335E-03
   -.132E+02 0.672E+02 0.162E+03   0.132E+02 -.709E+02 -.170E+03   0.235E+00 0.294E+01 0.691E+01   -.173E-03 -.503E-03 -.600E-04
   0.109E+02 0.157E+01 0.118E+03   -.119E+02 -.161E+01 -.127E+03   0.891E+00 -.222E+00 0.766E+01   0.129E-03 0.975E-04 0.357E-04
   0.265E+02 -.205E+02 0.120E+03   -.272E+02 0.216E+02 -.128E+03   0.485E+00 -.117E+01 0.642E+01   0.104E-03 0.175E-03 -.919E-04
   0.267E+02 0.127E+02 0.106E+03   -.276E+02 -.125E+02 -.113E+03   0.622E+00 -.512E+00 0.541E+01   0.983E-04 -.261E-03 -.798E-04
   0.865E+01 0.368E+01 0.110E+03   -.852E+01 -.362E+01 -.118E+03   -.276E+00 -.300E+00 0.683E+01   0.345E-04 0.905E-04 0.139E-04
   -.312E+02 -.190E+02 0.145E+03   0.321E+02 0.210E+02 -.153E+03   -.868E+00 -.213E+01 0.675E+01   0.116E-03 0.512E-03 -.336E-03
   0.281E+01 0.127E+02 0.131E+03   -.398E+01 -.125E+02 -.138E+03   0.931E+00 0.213E+00 0.642E+01   0.698E-04 -.594E-03 -.115E-03
   -.295E+02 -.199E+02 0.119E+03   0.327E+02 0.204E+02 -.127E+03   -.310E+01 0.103E-01 0.668E+01   -.164E-03 0.110E-03 0.265E-04
   -.364E+02 0.568E+01 -.105E+03   0.387E+02 -.603E+01 0.116E+03   -.205E+01 0.243E+00 -.932E+01   -.662E-04 -.100E-03 -.375E-03
   -.148E+02 0.120E+02 -.107E+03   0.168E+02 -.131E+02 0.114E+03   -.188E+01 0.131E+01 -.635E+01   0.121E-03 -.140E-03 -.124E-03
   0.159E+02 0.380E+02 -.101E+03   -.167E+02 -.432E+02 0.108E+03   0.703E+00 0.433E+01 -.578E+01   0.123E-03 0.264E-03 0.287E-04
   0.353E+02 0.728E+01 -.943E+02   -.367E+02 -.853E+01 0.103E+03   0.122E+01 0.109E+01 -.746E+01   0.499E-04 -.114E-03 -.991E-04
   0.325E+02 -.437E+01 -.917E+02   -.348E+02 0.462E+01 0.985E+02   0.215E+01 0.296E+00 -.588E+01   0.369E-04 -.418E-04 -.249E-04
   -.227E+02 0.116E+02 -.102E+03   0.261E+02 -.134E+02 0.110E+03   -.322E+01 0.198E+01 -.705E+01   0.137E-04 0.148E-03 0.267E-05
   -.837E+01 -.174E+02 -.776E+02   0.895E+01 0.192E+02 0.827E+02   -.612E+00 -.144E+01 -.409E+01   0.281E-05 -.116E-03 -.645E-03
   -.978E+01 -.436E+01 -.129E+03   0.102E+02 0.617E+01 0.138E+03   -.504E+00 -.196E+01 -.820E+01   -.149E-03 -.117E-03 -.151E-03
   0.252E+02 -.112E+02 -.878E+02   -.294E+02 0.127E+02 0.944E+02   0.396E+01 -.135E+01 -.618E+01   -.129E-03 0.235E-03 -.969E-04
   0.150E+02 -.234E+02 -.158E+03   -.145E+02 0.251E+02 0.166E+03   -.153E+00 -.179E+01 -.709E+01   0.285E-03 -.102E-03 0.543E-03
   0.315E+02 0.193E+02 -.139E+03   -.324E+02 -.201E+02 0.145E+03   0.704E+00 0.828E+00 -.511E+01   0.561E-03 -.131E-03 -.274E-03
   0.106E+02 -.186E+02 -.926E+02   -.981E+01 0.197E+02 0.985E+02   -.821E+00 -.894E+00 -.528E+01   0.972E-04 0.277E-03 -.205E-04
   -.904E+01 0.467E+00 -.107E+03   0.113E+02 -.106E+01 0.115E+03   -.198E+01 0.504E+00 -.613E+01   -.732E-04 0.101E-03 0.116E-03
   0.152E+00 -.848E+01 -.131E+03   -.167E+00 0.962E+01 0.140E+03   0.289E+00 -.101E+01 -.757E+01   0.117E-05 -.229E-03 0.561E-04
   0.785E+01 0.641E+01 -.110E+03   -.764E+01 -.697E+01 0.118E+03   -.415E+00 0.564E+00 -.647E+01   0.159E-04 0.124E-03 -.233E-04
   -.474E+02 0.275E+02 -.146E+03   0.486E+02 -.308E+02 0.152E+03   -.113E+01 0.300E+01 -.572E+01   -.290E-03 -.187E-03 -.370E-04
   -.436E+02 -.110E+02 -.117E+03   0.451E+02 0.127E+02 0.123E+03   -.129E+01 -.129E+01 -.536E+01   -.532E-03 -.343E-04 -.245E-03
   0.963E+01 -.218E+02 -.105E+03   -.112E+02 0.227E+02 0.112E+03   0.466E+00 -.569E+00 -.586E+01   -.106E-03 0.235E-03 -.436E-04
   0.150E+01 0.352E+02 0.130E+03   -.195E+01 -.378E+02 -.144E+03   0.256E+00 0.229E+01 0.118E+02   0.566E-04 -.240E-04 -.347E-03
   0.161E+02 -.706E+01 0.349E+02   -.181E+02 0.614E+01 -.377E+02   0.131E+01 0.107E+01 0.237E+01   -.661E-05 -.128E-03 -.688E-03
   -.302E+02 -.107E+02 0.879E+02   0.324E+02 0.105E+02 -.954E+02   -.116E+01 0.376E+00 0.632E+01   -.304E-04 0.165E-03 -.194E-04
   0.721E+01 -.424E+01 0.835E+02   -.617E+01 0.423E+01 -.886E+02   -.943E+00 -.234E-01 0.430E+01   0.998E-05 0.104E-03 0.583E-04
   0.150E+02 0.236E+02 0.133E+03   -.156E+02 -.253E+02 -.144E+03   0.705E+00 0.154E+01 0.854E+01   0.124E-03 -.221E-03 -.896E-04
   -.170E+02 -.180E+02 0.998E+02   0.194E+02 0.196E+02 -.107E+03   -.167E+01 -.154E+01 0.625E+01   0.164E-03 0.127E-03 -.243E-04
   -.297E+01 -.401E+02 0.785E+02   0.188E+01 0.439E+02 -.836E+02   0.100E+01 -.346E+01 0.422E+01   -.909E-04 0.849E-04 -.119E-03
   -.180E+02 0.110E+01 0.898E+02   0.191E+02 -.993E+00 -.966E+02   -.926E+00 -.113E+00 0.595E+01   -.104E-03 -.199E-03 -.158E-03
   -.280E+02 0.308E+02 0.955E+02   0.299E+02 -.337E+02 -.103E+03   -.136E+01 0.272E+01 0.614E+01   -.133E-03 0.973E-04 -.533E-04
 -----------------------------------------------------------------------------------------------
   0.322E+02 -.304E+02 -.140E+01   0.000E+00 -.256E-12 0.152E-11   -.124E+02 0.136E+02 0.113E+01   0.373E-03 0.131E-02 -.811E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03351      5.58398      2.42055        -0.133065     -1.872455     -0.518291
      0.03203      9.24269      2.41057        -0.597124     -0.509771      0.386653
      4.02726      1.96961      2.36098         0.055116     -0.534750     -0.216582
      3.79950      5.65208      2.39263         0.133197     -0.060808      0.021992
      3.80904      9.39272      2.40490         0.559197      0.648702     -0.258692
      7.69396      1.90839      2.37172        -0.342338     -0.200794     -0.039523
      7.61915      5.68934      2.41689        -0.122696     -0.266225      0.335718
      7.52967      9.45242      2.37171         0.268878      0.245227      0.089985
     11.31714      0.02731      9.37783        -0.203706     -0.426902     -1.471730
     11.29444      3.56246      0.08249         0.138291      1.029198      1.060226
      0.05100      7.47396     -0.00244        -0.063570     -0.119334      0.519201
      3.80082      0.06803      0.03975         0.154984     -0.085706     -0.039105
      3.72212      3.83294      9.50197        -0.249756      0.012059      0.177083
      3.80168      7.61497      0.00365        -0.076611     -0.442353     -0.513730
      7.58073     -0.00055      0.01694        -0.290703     -0.051787     -0.254453
      7.57000      3.78559      0.01472        -0.026520     -0.264454     -0.457369
      7.59357      7.51941      0.03377         0.024759      0.503498     -0.823477
      1.96607     11.24555      7.15936        -0.173439      0.338612      0.109279
      1.80403      3.73876      7.13289         0.467641     -0.146963      0.690073
      1.91496      7.47573      7.15438         0.457391      0.557165      0.040289
      5.67822     -0.02140      7.19563        -0.137086      0.237551      0.373441
      5.67527      3.77248      7.21199        -0.177502     -0.095205      0.284755
      5.72425      7.50610      7.20419        -0.066770      0.110800     -0.128059
      9.35055      0.06777      7.12128         0.304392      0.181768      0.482049
      9.45694      3.79909      7.15955        -0.126034     -0.297453      0.227574
      9.49869      7.63623      7.19606        -0.734643     -0.314900     -0.164987
      1.71030      1.83696      4.80631         0.881211      0.542745      1.694766
      1.92739      5.61320      4.78965         0.092128      0.566893     -0.335203
      1.96917      9.45524      4.75214        -0.535629     -0.775632      0.521014
      5.69433      1.91698      4.81953        -0.261183      0.327277      0.058713
      5.72309      5.65653      4.80250        -0.537583      0.399638     -0.222446
      5.70979      9.48250      4.83955         0.320114     -0.869297     -0.245663
      9.46171      1.93593      4.69313         0.430413      0.086046      0.373786
      9.48909      5.68641      4.85321         0.236772      0.194658     -0.418865
      9.47354      9.50170      4.75962        -0.044232     -0.413092     -0.069555
     11.21012      1.79023     -0.00198         0.081422     -0.223309      0.571891
      0.03102      5.71144      0.49500         0.086669      0.362581     -0.914445
      0.06316      9.55583      0.59971         0.118484      0.684931     -0.201099
      3.80890      1.93720      0.38841        -0.100924     -0.518913     -0.058751
      3.70252      5.69421      0.41641         0.183584     -0.120456     -0.004728
      3.75541      9.44739      0.43457         0.040688      0.378295     -0.054716
      7.51007      1.89151      0.39437         0.202766      0.409881     -0.007784
      7.53435      5.70047      0.42902         0.121943     -0.548817      0.319563
      7.46535      9.42941      0.38648         0.168534     -0.301033      0.298206
      0.49738      0.55507      2.21789        -0.486910     -0.627542     -0.211702
     -0.02254      3.74648      1.92502         0.333000      0.902187     -0.339576
     11.26886      7.54458      2.05326         0.201411     -0.296016      0.052961
      3.83360      0.02562      1.99599        -0.466786      0.323109     -0.342543
      3.70430      3.78822      1.97952        -0.065243      0.217948      0.117145
      3.92775      7.58605      1.97017        -0.161090     -0.470900      0.329676
      7.54728      0.00630      1.91769        -0.134956     -0.040135      0.582460
      7.70172      3.77782      1.96670        -0.214515      0.492208      0.117679
      7.59669      7.55569      2.01892         0.015091      0.153046     -0.066779
      0.00115      2.02449      4.60633        -0.305349     -0.385604     -0.254629
      0.03510      5.67844      4.41607         0.069806     -0.194304      0.010746
      0.03348      9.47903      4.35558        -0.319306     -0.075399      0.038927
      3.60985      1.91271      4.15593        -0.333896      0.007292     -0.138425
      3.80933      5.65623      4.36766        -0.206047      0.105982      0.044353
      3.82508      9.41709      4.40377        -0.172504      0.036787      0.057298
      7.46673      1.92756      4.40403         0.337142     -0.090271     -0.022909
      7.56831      5.72892      4.42195         0.345563     -0.107602     -0.330057
      7.58587      9.38902      4.35220         0.262748      0.194685      0.128686
      1.23484      1.47503      2.43790         0.642927      0.500641      0.142368
      1.91713      5.71085      2.80044         0.042896      0.019396      0.235390
      1.94955      9.37738      2.78983        -0.338931      0.338364     -0.050190
      5.70649      1.98962      2.77956         0.660107     -0.075576      0.026077
      5.68413      5.62077      2.81339         0.533919     -0.055797     -0.111498
      5.68956      9.53316      2.87623         0.055536     -0.155491     -0.485168
      9.37283      1.73479      2.87049         0.337856      0.033963     -0.179025
      9.48762      5.69901      2.84775        -0.795242     -0.039106     -0.036264
      9.45466      9.59297      2.73325         0.368890     -0.145724      0.601279
      1.84329     -0.03817      5.08147         0.237638      0.283581      0.222214
      1.85051      3.79788      5.17633         0.290511     -0.362399     -0.158335
      1.89412      7.55536      5.23282         0.009036     -0.304987     -0.022157
      5.65892      0.03185      5.22552        -0.138163     -0.340954     -0.203112
      5.66242      3.78922      5.20868        -0.104291     -0.343978     -0.217546
      5.71208      7.57323      5.22823        -0.194195     -0.298564      0.051151
      9.45295      0.03739      5.19666        -0.094558     -0.557043     -0.256336
      9.40376      3.78382      5.16516        -0.107013      0.487039      0.237864
      9.60184      7.58079      5.25640        -0.373265      0.542555     -0.387321
      1.90935      1.83763      6.66840        -0.027358     -0.062279      0.151636
      1.94924      5.62604      6.78541        -0.167619      0.394324      0.097691
      1.91920      9.44936      6.74142         0.036146     -0.173955      0.037656
      5.62065      1.90137      6.76670         0.017701     -0.008413     -0.161246
      5.61360      5.62919      6.77504         0.099324      0.617948      0.059903
      5.82773      9.42541      6.81271        -0.328087      0.478210     -0.070389
      9.42903      1.89984      6.74994        -0.120065      0.167580      0.388453
      9.49593      5.68958      6.77057        -0.143308     -0.445781      0.194693
      9.28002      9.46820      6.78773         0.312229     -0.045194     -0.417160
      1.90787      0.06639      9.09575         0.267299     -0.279407      0.248415
      1.84848      3.69011      9.13106        -0.078375      0.219700      0.189113
      1.91099      7.58176      9.19504        -0.203521      0.081479     -0.153092
      5.64267     11.31649      9.16355         0.046013     -0.012112      0.030839
      5.65032      3.84167      9.15222         0.329789     -0.034434      0.258331
      5.69088      7.52657      9.14695        -0.272602      0.086788      0.292425
      9.41726     11.21112      9.14962        -0.141516      0.095206     -0.049925
      9.42409      3.79444      9.16780         0.016853      0.175086     -0.328345
      9.51823      7.59016      9.20363        -1.067313      0.237063      0.095235
      0.00072     11.22080      7.53239        -0.169399      0.097470      0.086027
      0.00917      3.71787      7.51709        -0.495729      0.324459     -0.077920
      0.00340      7.53842      7.63192         0.844715      0.145106     -0.247174
      3.80191     11.29347      7.57194        -0.052242     -0.029457     -0.138620
      3.74111      3.72692      7.62825         0.207590      0.134919     -0.601130
      3.76185      7.59877      7.59827         0.449057     -0.117322     -0.057843
      7.53024      0.15115      7.60928         0.074239     -0.200139     -0.270652
      7.55214      3.79269      7.58942         0.022302     -0.028067      0.013867
      7.58181      7.43105      7.63039         0.284595      0.152708      0.029505
 -----------------------------------------------------------------------------------
    total drift:                                0.111509     -0.128752      0.020198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1174.56236590 eV

  energy  without entropy=    -1174.56236590  energy(sigma->0) =    -1174.56236590
 
 d Force = 0.9151387E+00[ 0.495E+00, 0.133E+01]  d Energy = 0.9794278E+00-0.643E-01
 d Force =-0.8366009E+02[-0.920E+02,-0.754E+02]  d Ewald  =-0.8355868E+02-0.101E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8476: real time    2.8926


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.979428  1 .order   -0.915139   -1.334989   -0.495288
  (g-gl).g = 0.139E+01      g.g   = 0.137E+01  gl.gl    = 0.147E+01
 g(Force)  = 0.137E+01   g(Stress)= 0.000E+00 ortho     =-0.587E-01
 gamma     =   0.94303
 trial     =   1.01363
 opt step  =   1.38132  (harmonic =   1.61150) maximal distance =0.09261062
 next E    = -1174.655268   (d E  =  -1.07233)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0609: real time    0.0810
    FEWALD:  cpu time    0.0037: real time    0.0042

 real space projection operators:
  total allocation   :      26264.23 KBytes
  max/ min on nodes  :       2197.30       2178.50

    ORTHCH:  cpu time    0.3290: real time    0.3348
     LOOP+:  cpu time 2542.0674: real time 2598.0516


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3146: real time    0.3546
    SETDIJ:  cpu time    2.3966: real time    2.4426
     EDDAV:  cpu time   58.5757: real time   59.1779
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1170: real time    0.1172
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4063: real time   62.0947

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7189887E+00  (-0.3453824E+01)
 number of electron     852.0000057 magnetization      -0.0000002
 augmentation part      164.0793303 magnetization      -0.0013373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26057.27386891
  -exchange      EXHF   =      2657.66395504
  -V(xc)+E(xc)   XCENC  =      3214.53872822
  PAW double counting   =    104409.39148953  -103449.64805188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13531.95683846
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.84335336 eV

  energy without entropy =    -1173.84335336  energy(sigma->0) =    -1173.84335336
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3177
    SETDIJ:  cpu time    2.4380: real time    2.4386
     EDDAV:  cpu time   58.6962: real time   59.5771
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1260: real time    0.1286
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.5801: real time   62.4646

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.7656046E+00  (-0.4238858E+00)
 number of electron     852.0000050 magnetization      -0.0000001
 augmentation part      164.0354226 magnetization      -0.0010409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26058.40095956
  -exchange      EXHF   =      2657.87868502
  -V(xc)+E(xc)   XCENC  =      3214.58215551
  PAW double counting   =    104474.12191515  -103514.12315467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13532.10883252
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.60895796 eV

  energy without entropy =    -1174.60895796  energy(sigma->0) =    -1174.60895796
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3279: real time    0.3291
    SETDIJ:  cpu time    2.4774: real time    2.4793
     EDDAV:  cpu time   59.6911: real time   60.5518
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1264
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   62.6225: real time   63.4903

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.5919108E-01  (-0.4174173E-01)
 number of electron     852.0000046 magnetization      -0.0000001
 augmentation part      164.0155459 magnetization      -0.0010210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26061.03873773
  -exchange      EXHF   =      2658.16363889
  -V(xc)+E(xc)   XCENC  =      3214.66221437
  PAW double counting   =    104538.24865243  -103577.90219567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13530.24295443
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66814905 eV

  energy without entropy =    -1174.66814905  energy(sigma->0) =    -1174.66814905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3241
    SETDIJ:  cpu time    2.4098: real time    2.4405
     EDDAV:  cpu time   59.2908: real time   59.7518
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1206
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1452: real time   62.6393

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.2922659E-02  (-0.2485178E-02)
 number of electron     852.0000044 magnetization      -0.0000001
 augmentation part      164.0080338 magnetization      -0.0009432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26062.45902547
  -exchange      EXHF   =      2658.18045153
  -V(xc)+E(xc)   XCENC  =      3214.70732818
  PAW double counting   =    104574.75025218  -103614.11307527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.17239063
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66522639 eV

  energy without entropy =    -1174.66522639  energy(sigma->0) =    -1174.66522639
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3222
    SETDIJ:  cpu time    2.4463: real time    2.4469
     EDDAV:  cpu time   59.7944: real time   60.3587
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1279: real time    0.1279
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.6932: real time   63.2586

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.8830026E-03  (-0.5280522E-03)
 number of electron     852.0000043 magnetization      -0.0000001
 augmentation part      164.0045336 magnetization      -0.0009960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.05440580
  -exchange      EXHF   =      2658.12858137
  -V(xc)+E(xc)   XCENC  =      3214.72192264
  PAW double counting   =    104595.55427565  -103634.69557584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.76037450
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66434339 eV

  energy without entropy =    -1174.66434339  energy(sigma->0) =    -1174.66434339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3285: real time    0.3310
    SETDIJ:  cpu time    2.4709: real time    2.4948
     EDDAV:  cpu time   58.7264: real time   59.4952
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1194
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6473: real time   62.4427

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1247143E-03  (-0.1685141E-03)
 number of electron     852.0000042 magnetization      -0.0000001
 augmentation part      164.0049076 magnetization      -0.0009701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.33383210
  -exchange      EXHF   =      2658.12018750
  -V(xc)+E(xc)   XCENC  =      3214.72834622
  PAW double counting   =    104607.87369821  -103646.86475121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.62910038
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66421867 eV

  energy without entropy =    -1174.66421867  energy(sigma->0) =    -1174.66421867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3169
    SETDIJ:  cpu time    2.4428: real time    2.4440
     EDDAV:  cpu time   59.0059: real time   60.2161
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1174: real time    0.1175
    MIXING:  cpu time    0.0141: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time   61.8976: real time   63.1096

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.5188282E-05  (-0.4575556E-04)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0052811 magnetization      -0.0009522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.48650572
  -exchange      EXHF   =      2658.12201849
  -V(xc)+E(xc)   XCENC  =      3214.73235754
  PAW double counting   =    104614.93456312  -103653.84201779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.56586224
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66421348 eV

  energy without entropy =    -1174.66421348  energy(sigma->0) =    -1174.66421348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3439: real time    0.3445
    SETDIJ:  cpu time    2.4281: real time    2.4288
     EDDAV:  cpu time   59.7243: real time   60.4222
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1231: real time    0.1236
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6219: real time   63.3216

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1580127E-04  (-0.9191675E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0055844 magnetization      -0.0009396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.57724623
  -exchange      EXHF   =      2658.12192192
  -V(xc)+E(xc)   XCENC  =      3214.73485763
  PAW double counting   =    104618.91070735  -103657.77227552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.52342753
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66422929 eV

  energy without entropy =    -1174.66422929  energy(sigma->0) =    -1174.66422929
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3304: real time    0.3317
    SETDIJ:  cpu time    2.4284: real time    2.4424
     EDDAV:  cpu time   58.5107: real time   59.2990
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1208
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.3927: real time   62.1963

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2819911E-04  (-0.3808665E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057068 magnetization      -0.0009219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.62601279
  -exchange      EXHF   =      2658.12083462
  -V(xc)+E(xc)   XCENC  =      3214.73611885
  PAW double counting   =    104621.18888155  -103660.02620326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.49910955
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66425748 eV

  energy without entropy =    -1174.66425748  energy(sigma->0) =    -1174.66425748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3233: real time    0.3241
    SETDIJ:  cpu time    2.4299: real time    2.4392
     EDDAV:  cpu time   56.9663: real time   57.5059
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1246: real time    0.1251
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.8464: real time   60.3967

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3135996E-04  (-0.2609370E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057068 magnetization      -0.0008944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.65509498
  -exchange      EXHF   =      2658.12061194
  -V(xc)+E(xc)   XCENC  =      3214.73686823
  PAW double counting   =    104622.49366597  -103661.31763478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.48393832
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66428884 eV

  energy without entropy =    -1174.66428884  energy(sigma->0) =    -1174.66428884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3274: real time    0.3291
    SETDIJ:  cpu time    2.4527: real time    2.4533
     EDDAV:  cpu time   58.8645: real time   59.6277
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1315: real time    0.1322
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7785: real time   62.5445

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3202440E-04  (-0.2176056E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057956 magnetization      -0.0008708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.67033256
  -exchange      EXHF   =      2658.12038135
  -V(xc)+E(xc)   XCENC  =      3214.73722726
  PAW double counting   =    104623.25564286  -103662.07253832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.47593455
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66432087 eV

  energy without entropy =    -1174.66432087  energy(sigma->0) =    -1174.66432087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3270: real time    0.3309
    SETDIJ:  cpu time    2.4598: real time    2.4757
     EDDAV:  cpu time   55.5297: real time   57.0277
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1196: real time    0.1208
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   58.4390: real time   59.9580

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3156673E-04  (-0.1952269E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057840 magnetization      -0.0008496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.68067809
  -exchange      EXHF   =      2658.12028876
  -V(xc)+E(xc)   XCENC  =      3214.73747263
  PAW double counting   =    104623.67645300  -103662.48958828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46953355
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66435244 eV

  energy without entropy =    -1174.66435244  energy(sigma->0) =    -1174.66435244
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3206: real time    0.3243
    SETDIJ:  cpu time    2.4339: real time    2.4449
     EDDAV:  cpu time   57.6594: real time   58.4092
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1244: real time    0.1260
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.5405: real time   61.3067

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.3063655E-04  (-0.1812364E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0058070 magnetization      -0.0008294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.68595087
  -exchange      EXHF   =      2658.12019402
  -V(xc)+E(xc)   XCENC  =      3214.73758346
  PAW double counting   =    104623.92043722  -103662.73159985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46628015
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66438307 eV

  energy without entropy =    -1174.66438307  energy(sigma->0) =    -1174.66438307
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3217: real time    0.3248
    SETDIJ:  cpu time    2.4419: real time    2.4527
     EDDAV:  cpu time   57.2273: real time   57.9370
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1192
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.1122: real time   60.8360

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2961690E-04  (-0.1666466E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057986 magnetization      -0.0008097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.68948786
  -exchange      EXHF   =      2658.12012378
  -V(xc)+E(xc)   XCENC  =      3214.73765303
  PAW double counting   =    104624.05282699  -103662.86295943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46380230
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66441269 eV

  energy without entropy =    -1174.66441269  energy(sigma->0) =    -1174.66441269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3208
    SETDIJ:  cpu time    2.4434: real time    2.4460
     EDDAV:  cpu time   57.2978: real time   58.9341
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1172: real time    0.1187
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.1810: real time   61.8217

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2852701E-04  (-0.1583334E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0058026 magnetization      -0.0007915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69139551
  -exchange      EXHF   =      2658.12009216
  -V(xc)+E(xc)   XCENC  =      3214.73768368
  PAW double counting   =    104624.12908112  -103662.93865709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46247868
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66444122 eV

  energy without entropy =    -1174.66444122  energy(sigma->0) =    -1174.66444122
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3158: real time    0.3215
    SETDIJ:  cpu time    2.4144: real time    2.4325
     EDDAV:  cpu time   58.0709: real time   58.7877
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1298: real time    0.1298
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9332: real time   61.6737

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.2749577E-04  (-0.1518006E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057950 magnetization      -0.0007727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69271552
  -exchange      EXHF   =      2658.12005294
  -V(xc)+E(xc)   XCENC  =      3214.73770047
  PAW double counting   =    104624.16921920  -103662.97850115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46145774
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66446871 eV

  energy without entropy =    -1174.66446871  energy(sigma->0) =    -1174.66446871
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3232
    SETDIJ:  cpu time    2.5143: real time    2.5162
     EDDAV:  cpu time   56.3581: real time   75.6432
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1180: real time    0.1203
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.3147: real time   78.6050

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2649408E-04  (-0.1444602E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057924 magnetization      -0.0007547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69362517
  -exchange      EXHF   =      2658.12006399
  -V(xc)+E(xc)   XCENC  =      3214.73771333
  PAW double counting   =    104624.19172437  -103663.00081817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46078665
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66449521 eV

  energy without entropy =    -1174.66449521  energy(sigma->0) =    -1174.66449521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3142: real time    0.3190
    SETDIJ:  cpu time    2.4923: real time    2.5121
     EDDAV:  cpu time   58.1587: real time   58.9263
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1210
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.0868: real time   61.8810

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.2552441E-04  (-0.1384923E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057883 magnetization      -0.0007363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69425568
  -exchange      EXHF   =      2658.12003590
  -V(xc)+E(xc)   XCENC  =      3214.73771658
  PAW double counting   =    104624.20296160  -103663.01195100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.46026123
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66452073 eV

  energy without entropy =    -1174.66452073  energy(sigma->0) =    -1174.66452073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3221
    SETDIJ:  cpu time    2.4208: real time    2.4397
     EDDAV:  cpu time   57.2283: real time   58.6297
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1162: real time    0.1177
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.0876: real time   61.5115

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2459800E-04  (-0.1361447E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057841 magnetization      -0.0007186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69474550
  -exchange      EXHF   =      2658.12004303
  -V(xc)+E(xc)   XCENC  =      3214.73772074
  PAW double counting   =    104624.20905484  -103663.01795997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45989157
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66454533 eV

  energy without entropy =    -1174.66454533  energy(sigma->0) =    -1174.66454533
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3150: real time    0.3189
    SETDIJ:  cpu time    2.4137: real time    2.4386
     EDDAV:  cpu time   57.4022: real time   58.1646
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1218
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.2508: real time   61.0463

 eigenvalue-minimisations  :  1416
 total energy-change (2. order) :-0.2372458E-04  (-0.1293604E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057803 magnetization      -0.0007016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69510276
  -exchange      EXHF   =      2658.12001969
  -V(xc)+E(xc)   XCENC  =      3214.73771944
  PAW double counting   =    104624.21195825  -103663.02080283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45959394
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66456905 eV

  energy without entropy =    -1174.66456905  energy(sigma->0) =    -1174.66456905
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3141: real time    0.3241
    SETDIJ:  cpu time    2.4426: real time    2.4574
     EDDAV:  cpu time   58.0336: real time   58.8382
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1229
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9155: real time   61.7450

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.2285547E-04  (-0.1233771E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057767 magnetization      -0.0006848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69535932
  -exchange      EXHF   =      2658.12001932
  -V(xc)+E(xc)   XCENC  =      3214.73771762
  PAW double counting   =    104624.21349188  -103663.02228223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45941227
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66459191 eV

  energy without entropy =    -1174.66459191  energy(sigma->0) =    -1174.66459191
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3214
    SETDIJ:  cpu time    2.4595: real time    2.4810
     EDDAV:  cpu time   55.7348: real time   60.3152
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1194
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   58.6371: real time   63.2394

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.2203028E-04  (-0.1221717E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057761 magnetization      -0.0006686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69557039
  -exchange      EXHF   =      2658.12000740
  -V(xc)+E(xc)   XCENC  =      3214.73771421
  PAW double counting   =    104624.21400681  -103663.02276074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45924432
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66461394 eV

  energy without entropy =    -1174.66461394  energy(sigma->0) =    -1174.66461394
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3172
    SETDIJ:  cpu time    2.4282: real time    2.4360
     EDDAV:  cpu time   57.4185: real time   58.1053
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1275
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.2893: real time   60.9883

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2123544E-04  (-0.1151326E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057725 magnetization      -0.0006514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69584955
  -exchange      EXHF   =      2658.12001715
  -V(xc)+E(xc)   XCENC  =      3214.73771474
  PAW double counting   =    104624.21399650  -103663.02271971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45902740
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66463517 eV

  energy without entropy =    -1174.66463517  energy(sigma->0) =    -1174.66463517
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3269: real time    0.3294
    SETDIJ:  cpu time    2.4548: real time    2.4747
     EDDAV:  cpu time   56.9402: real time   57.5492
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1223
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.8460: real time   60.4778

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.2045422E-04  (-0.1109756E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057703 magnetization      -0.0006363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69601921
  -exchange      EXHF   =      2658.11999711
  -V(xc)+E(xc)   XCENC  =      3214.73771084
  PAW double counting   =    104624.21386205  -103663.02256391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45887559
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66465563 eV

  energy without entropy =    -1174.66465563  energy(sigma->0) =    -1174.66465563
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3233
    SETDIJ:  cpu time    2.4249: real time    2.4314
     EDDAV:  cpu time   56.7629: real time   57.5099
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1155: real time    0.1172
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.6277: real time   60.3841

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1970364E-04  (-0.1097072E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057681 magnetization      -0.0006214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69615937
  -exchange      EXHF   =      2658.11999829
  -V(xc)+E(xc)   XCENC  =      3214.73770713
  PAW double counting   =    104624.21405749  -103663.02273822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45877376
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66467533 eV

  energy without entropy =    -1174.66467533  energy(sigma->0) =    -1174.66467533
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3142: real time    0.3196
    SETDIJ:  cpu time    2.4381: real time    2.4456
     EDDAV:  cpu time   56.4295: real time   57.1615
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1219
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.3061: real time   60.0510

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1899879E-04  (-0.1047870E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057689 magnetization      -0.0006059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69626148
  -exchange      EXHF   =      2658.11998435
  -V(xc)+E(xc)   XCENC  =      3214.73770132
  PAW double counting   =    104624.21375397  -103663.02242637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45867920
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66469433 eV

  energy without entropy =    -1174.66469433  energy(sigma->0) =    -1174.66469433
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3217
    SETDIJ:  cpu time    2.4356: real time    2.4364
     EDDAV:  cpu time   56.1609: real time   56.7995
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1209: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.0410: real time   59.6811

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1830980E-04  (-0.1022551E-05)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057643 magnetization      -0.0005884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69649084
  -exchange      EXHF   =      2658.11999770
  -V(xc)+E(xc)   XCENC  =      3214.73770252
  PAW double counting   =    104624.21355724  -103663.02222323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45848913
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66471264 eV

  energy without entropy =    -1174.66471264  energy(sigma->0) =    -1174.66471264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3196
    SETDIJ:  cpu time    2.4370: real time    2.4430
     EDDAV:  cpu time   56.7711: real time   57.4556
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1186: real time    0.1187
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.6480: real time   60.3392

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1764328E-04  (-0.9709852E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057638 magnetization      -0.0005737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69655579
  -exchange      EXHF   =      2658.11997448
  -V(xc)+E(xc)   XCENC  =      3214.73769615
  PAW double counting   =    104624.21347610  -103663.02212564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45842868
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66473028 eV

  energy without entropy =    -1174.66473028  energy(sigma->0) =    -1174.66473028
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3181
    SETDIJ:  cpu time    2.4289: real time    2.4295
     EDDAV:  cpu time   56.3958: real time   57.7479
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1245
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.2674: real time   60.6225

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1699776E-04  (-0.9447529E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057609 magnetization      -0.0005608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69667451
  -exchange      EXHF   =      2658.11997931
  -V(xc)+E(xc)   XCENC  =      3214.73769316
  PAW double counting   =    104624.21337529  -103663.02201540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45833824
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66474728 eV

  energy without entropy =    -1174.66474728  energy(sigma->0) =    -1174.66474728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3249: real time    0.3270
    SETDIJ:  cpu time    2.4420: real time    2.4531
     EDDAV:  cpu time   56.7219: real time   57.1862
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1263: real time    0.1286
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.6173: real time   60.0973

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1636866E-04  (-0.8996133E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057611 magnetization      -0.0005460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69669527
  -exchange      EXHF   =      2658.11996499
  -V(xc)+E(xc)   XCENC  =      3214.73768630
  PAW double counting   =    104624.21298337  -103663.02162335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45831278
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66476365 eV

  energy without entropy =    -1174.66476365  energy(sigma->0) =    -1174.66476365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3313
    SETDIJ:  cpu time    2.4253: real time    2.4354
     EDDAV:  cpu time   56.5318: real time   57.8250
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1246: real time    0.1269
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   59.4092: real time   60.7213

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1576159E-04  (-0.8853312E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057575 magnetization      -0.0005313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69681695
  -exchange      EXHF   =      2658.11997042
  -V(xc)+E(xc)   XCENC  =      3214.73768424
  PAW double counting   =    104624.21292684  -103663.02156103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45821602
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66477941 eV

  energy without entropy =    -1174.66477941  energy(sigma->0) =    -1174.66477941
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3261
    SETDIJ:  cpu time    2.4500: real time    2.4606
     EDDAV:  cpu time   56.0303: real time   56.7111
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1192: real time    0.1196
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   58.9274: real time   59.6206

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1519384E-04  (-0.8734211E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057593 magnetization      -0.0005170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69686484
  -exchange      EXHF   =      2658.11995466
  -V(xc)+E(xc)   XCENC  =      3214.73767870
  PAW double counting   =    104624.21274493  -103663.02136750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45817365
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66479461 eV

  energy without entropy =    -1174.66479461  energy(sigma->0) =    -1174.66479461
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3197
    SETDIJ:  cpu time    2.4329: real time    2.4335
     EDDAV:  cpu time   56.2815: real time   57.6511
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1244
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.1600: real time   60.5308

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1464973E-04  (-0.8347994E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057576 magnetization      -0.0005043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69709422
  -exchange      EXHF   =      2658.11997279
  -V(xc)+E(xc)   XCENC  =      3214.73768193
  PAW double counting   =    104624.21274704  -103663.02136432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45798556
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66480926 eV

  energy without entropy =    -1174.66480926  energy(sigma->0) =    -1174.66480926
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3258
    SETDIJ:  cpu time    2.4414: real time    2.4566
     EDDAV:  cpu time   56.5518: real time   57.3712
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1162: real time    0.1164
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.4341: real time   60.2722

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1410658E-04  (-0.7791800E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057578 magnetization      -0.0004901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69721187
  -exchange      EXHF   =      2658.11996308
  -V(xc)+E(xc)   XCENC  =      3214.73768004
  PAW double counting   =    104624.21258369  -103663.02121034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45786105
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66482336 eV

  energy without entropy =    -1174.66482336  energy(sigma->0) =    -1174.66482336
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3168
    SETDIJ:  cpu time    2.4329: real time    2.4333
     EDDAV:  cpu time   55.9531: real time   57.2113
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1245
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   58.8276: real time   60.0882

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1357631E-04  (-0.7699461E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057552 magnetization      -0.0004774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69733377
  -exchange      EXHF   =      2658.11996409
  -V(xc)+E(xc)   XCENC  =      3214.73767891
  PAW double counting   =    104624.21236772  -103663.02099870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45774828
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66483694 eV

  energy without entropy =    -1174.66483694  energy(sigma->0) =    -1174.66483694
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3209
    SETDIJ:  cpu time    2.4429: real time    2.4615
     EDDAV:  cpu time   55.1665: real time   55.7906
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1191
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   58.0487: real time   58.6944

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1308444E-04  (-0.7599512E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057541 magnetization      -0.0004653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69736653
  -exchange      EXHF   =      2658.11994475
  -V(xc)+E(xc)   XCENC  =      3214.73767275
  PAW double counting   =    104624.21212729  -103663.02076671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45769466
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66485002 eV

  energy without entropy =    -1174.66485002  energy(sigma->0) =    -1174.66485002
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time    0.3158: real time    0.3184
    SETDIJ:  cpu time    2.4196: real time    2.4295
     EDDAV:  cpu time   55.8537: real time   57.4651
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1215
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   58.7108: real time   60.3368

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1261107E-04  (-0.7354436E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057529 magnetization      -0.0004537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69745032
  -exchange      EXHF   =      2658.11994897
  -V(xc)+E(xc)   XCENC  =      3214.73767019
  PAW double counting   =    104624.21226584  -103663.02089809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45763231
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66486263 eV

  energy without entropy =    -1174.66486263  energy(sigma->0) =    -1174.66486263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3204
    SETDIJ:  cpu time    2.4088: real time    2.4365
     EDDAV:  cpu time   57.1704: real time   58.0015
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1195
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.0167: real time   60.8803

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1214500E-04  (-0.6860732E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057534 magnetization      -0.0004404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69751923
  -exchange      EXHF   =      2658.11994705
  -V(xc)+E(xc)   XCENC  =      3214.73766748
  PAW double counting   =    104624.21243323  -103663.02106956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45756683
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66487478 eV

  energy without entropy =    -1174.66487478  energy(sigma->0) =    -1174.66487478
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3199
    SETDIJ:  cpu time    2.4345: real time    2.4356
     EDDAV:  cpu time   56.7846: real time   58.1537
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1235
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   59.6647: real time   61.0354

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1167570E-04  (-0.6694176E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057506 magnetization      -0.0004273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69763875
  -exchange      EXHF   =      2658.11994884
  -V(xc)+E(xc)   XCENC  =      3214.73766674
  PAW double counting   =    104624.21195701  -103663.02059355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45745984
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66488645 eV

  energy without entropy =    -1174.66488645  energy(sigma->0) =    -1174.66488645
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time    0.3149: real time    0.3196
    SETDIJ:  cpu time    2.4076: real time    2.4410
     EDDAV:  cpu time   56.1237: real time   56.7122
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.8469: real time   59.4736

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1124681E-04  (-0.6833583E-06)
 number of electron     852.0000041 magnetization      -0.0000001
 augmentation part      164.0057506 magnetization      -0.0004273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.37588978
  -Hartree energ DENC   =    -26063.69767371
  -exchange      EXHF   =      2658.11993664
  -V(xc)+E(xc)   XCENC  =      3214.73766225
  PAW double counting   =    104624.21212983  -103663.02076599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.45741981
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.66489770 eV

  energy without entropy =    -1174.66489770  energy(sigma->0) =    -1174.66489770
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1740       2 -71.9977       3 -71.8374       4 -72.4764       5 -72.4652
       6 -72.1048       7 -72.6458       8 -72.4403       9 -72.0563      10 -71.9775
      11 -72.2864      12 -72.4709      13 -72.2337      14 -72.3978      15 -72.3070
      16 -72.4971      17 -72.4401      18 -72.4137      19 -72.3434      20 -72.4823
      21 -72.4771      22 -72.3199      23 -72.4068      24 -72.3753      25 -72.4200
      26 -72.3940      27 -72.0474      28 -72.3776      29 -72.3978      30 -72.5675
      31 -72.3643      32 -72.5060      33 -72.1611      34 -72.3665      35 -72.5668
      36 -63.9919      37 -64.0433      38 -64.1596      39 -64.0408      40 -64.0283
      41 -64.1995      42 -64.0898      43 -64.3282      44 -63.9741      45 -69.5107
      46 -63.6790      47 -64.6812      48 -63.9670      49 -64.1238      50 -64.3370
      51 -64.1542      52 -64.2591      53 -64.2943      54 -63.8876      55 -64.0175
      56 -64.0278      57 -64.0218      58 -63.9979      59 -64.2998      60 -64.2767
      61 -64.1778      62 -64.1452      63 -69.5713      64 -64.1702      65 -64.3642
      66 -64.6786      67 -64.0313      68 -64.1868      69 -64.1044      70 -64.1153
      71 -63.9885      72 -64.2868      73 -64.2142      74 -64.0240      75 -64.3955
      76 -64.1609      77 -63.9034      78 -64.2866      79 -64.0762      80 -63.9792
      81 -64.3164      82 -64.3694      83 -64.1421      84 -64.1313      85 -64.1528
      86 -64.1619      87 -63.8834      88 -64.0961      89 -64.1327      90 -64.1734
      91 -63.8839      92 -64.0107      93 -64.0924      94 -63.9994      95 -64.0878
      96 -64.0768      97 -64.0288      98 -64.0732      99 -64.2365     100 -64.0127
     101 -64.3741     102 -64.2027     103 -63.9694     104 -63.9712     105 -64.2999
     106 -64.0235     107 -63.9967
 
 
 
 E-fermi :   2.4253     XC(G=0):  -8.7401     alpha+bet :-12.3988

 Fermi energy:         2.4252921001

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5942      1.00000
      2     -58.5413      1.00000
      3     -58.5129      1.00000
      4     -58.4745      1.00000
      5     -58.4525      1.00000
      6     -58.4463      1.00000
      7     -58.4456      1.00000
      8     -58.4423      1.00000
      9     -58.4346      1.00000
     10     -58.4234      1.00000
     11     -58.4114      1.00000
     12     -58.3963      1.00000
     13     -58.3954      1.00000
     14     -58.3737      1.00000
     15     -58.3713      1.00000
     16     -58.3679      1.00000
     17     -58.3616      1.00000
     18     -58.3552      1.00000
     19     -58.3517      1.00000
     20     -58.3510      1.00000
     21     -58.3285      1.00000
     22     -58.3279      1.00000
     23     -58.3153      1.00000
     24     -58.2890      1.00000
     25     -58.2828      1.00000
     26     -58.2787      1.00000
     27     -58.2064      1.00000
     28     -58.1555      1.00000
     29     -58.1554      1.00000
     30     -58.1121      1.00000
     31     -58.0943      1.00000
     32     -58.0936      1.00000
     33     -58.0639      1.00000
     34     -57.9603      1.00000
     35     -57.9147      1.00000
     36     -33.3275      1.00000
     37     -33.3006      1.00000
     38     -33.2806      1.00000
     39     -33.2721      1.00000
     40     -33.2595      1.00000
     41     -33.2444      1.00000
     42     -33.2351      1.00000
     43     -33.2282      1.00000
     44     -33.2208      1.00000
     45     -33.2069      1.00000
     46     -33.1940      1.00000
     47     -33.1936      1.00000
     48     -33.1858      1.00000
     49     -33.1773      1.00000
     50     -33.1675      1.00000
     51     -33.1646      1.00000
     52     -33.1534      1.00000
     53     -33.1498      1.00000
     54     -33.1380      1.00000
     55     -33.1376      1.00000
     56     -33.1218      1.00000
     57     -33.1171      1.00000
     58     -33.1095      1.00000
     59     -33.1074      1.00000
     60     -33.0961      1.00000
     61     -33.0931      1.00000
     62     -33.0863      1.00000
     63     -33.0845      1.00000
     64     -33.0794      1.00000
     65     -33.0713      1.00000
     66     -33.0695      1.00000
     67     -33.0592      1.00000
     68     -33.0573      1.00000
     69     -33.0543      1.00000
     70     -33.0504      1.00000
     71     -33.0443      1.00000
     72     -33.0422      1.00000
     73     -33.0357      1.00000
     74     -33.0250      1.00000
     75     -33.0190      1.00000
     76     -33.0120      1.00000
     77     -33.0101      1.00000
     78     -33.0072      1.00000
     79     -32.9994      1.00000
     80     -32.9982      1.00000
     81     -32.9924      1.00000
     82     -32.9894      1.00000
     83     -32.9823      1.00000
     84     -32.9806      1.00000
     85     -32.9715      1.00000
     86     -32.9684      1.00000
     87     -32.9666      1.00000
     88     -32.9629      1.00000
     89     -32.9593      1.00000
     90     -32.9558      1.00000
     91     -32.9495      1.00000
     92     -32.9470      1.00000
     93     -32.9390      1.00000
     94     -32.9287      1.00000
     95     -32.9264      1.00000
     96     -32.9246      1.00000
     97     -32.9203      1.00000
     98     -32.9154      1.00000
     99     -32.9011      1.00000
    100     -32.8995      1.00000
    101     -32.8892      1.00000
    102     -32.8870      1.00000
    103     -32.8785      1.00000
    104     -32.8729      1.00000
    105     -32.8656      1.00000
    106     -32.8642      1.00000
    107     -32.8620      1.00000
    108     -32.8572      1.00000
    109     -32.8521      1.00000
    110     -32.8447      1.00000
    111     -32.8432      1.00000
    112     -32.8362      1.00000
    113     -32.8314      1.00000
    114     -32.8301      1.00000
    115     -32.8261      1.00000
    116     -32.8216      1.00000
    117     -32.8165      1.00000
    118     -32.8120      1.00000
    119     -32.7989      1.00000
    120     -32.7943      1.00000
    121     -32.7841      1.00000
    122     -32.7656      1.00000
    123     -32.7606      1.00000
    124     -32.7486      1.00000
    125     -32.7442      1.00000
    126     -32.7404      1.00000
    127     -32.7343      1.00000
    128     -32.7156      1.00000
    129     -32.7139      1.00000
    130     -32.7110      1.00000
    131     -32.6977      1.00000
    132     -32.6849      1.00000
    133     -32.6700      1.00000
    134     -32.6213      1.00000
    135     -32.6175      1.00000
    136     -32.6004      1.00000
    137     -32.5434      1.00000
    138     -32.5402      1.00000
    139     -32.5280      1.00000
    140     -32.4805      1.00000
    141     -27.3603      1.00000
    142     -17.1547      1.00000
    143     -16.8294      1.00000
    144     -16.7843      1.00000
    145     -16.7395      1.00000
    146     -16.6965      1.00000
    147     -16.5784      1.00000
    148     -16.5547      1.00000
    149     -16.5381      1.00000
    150     -16.4924      1.00000
    151     -16.4598      1.00000
    152     -16.4088      1.00000
    153     -16.2955      1.00000
    154     -16.2213      1.00000
    155     -16.2029      1.00000
    156     -16.1192      1.00000
    157     -16.0818      1.00000
    158     -16.0549      1.00000
    159     -16.0230      1.00000
    160     -16.0039      1.00000
    161     -15.9823      1.00000
    162     -15.9591      1.00000
    163     -15.9449      1.00000
    164     -15.9359      1.00000
    165     -15.9209      1.00000
    166     -15.9002      1.00000
    167     -15.8924      1.00000
    168     -15.8797      1.00000
    169     -15.8677      1.00000
    170     -15.8393      1.00000
    171     -15.8262      1.00000
    172     -15.8161      1.00000
    173     -15.8036      1.00000
    174     -15.7770      1.00000
    175     -15.7749      1.00000
    176     -15.7582      1.00000
    177     -15.7297      1.00000
    178     -15.7064      1.00000
    179     -15.6908      1.00000
    180     -15.6733      1.00000
    181     -15.6686      1.00000
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    184     -15.5899      1.00000
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    187     -15.5668      1.00000
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    208     -15.1974      1.00000
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    210     -15.0226      1.00000
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    212     -13.8594      1.00000
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    559      10.0079      0.00000
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    567      10.2519      0.00000
    568      10.2696      0.00000
 Fermi energy:         2.4252921001

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5942      1.00000
      2     -58.5406      1.00000
      3     -58.5128      1.00000
      4     -58.4745      1.00000
      5     -58.4526      1.00000
      6     -58.4463      1.00000
      7     -58.4455      1.00000
      8     -58.4423      1.00000
      9     -58.4346      1.00000
     10     -58.4232      1.00000
     11     -58.4114      1.00000
     12     -58.3962      1.00000
     13     -58.3955      1.00000
     14     -58.3737      1.00000
     15     -58.3715      1.00000
     16     -58.3679      1.00000
     17     -58.3616      1.00000
     18     -58.3552      1.00000
     19     -58.3515      1.00000
     20     -58.3510      1.00000
     21     -58.3285      1.00000
     22     -58.3279      1.00000
     23     -58.3154      1.00000
     24     -58.2890      1.00000
     25     -58.2828      1.00000
     26     -58.2794      1.00000
     27     -58.2064      1.00000
     28     -58.1534      1.00000
     29     -58.1533      1.00000
     30     -58.1131      1.00000
     31     -58.0976      1.00000
     32     -58.0874      1.00000
     33     -58.0635      1.00000
     34     -57.9665      1.00000
     35     -57.9151      1.00000
     36     -33.3275      1.00000
     37     -33.3006      1.00000
     38     -33.2805      1.00000
     39     -33.2722      1.00000
     40     -33.2594      1.00000
     41     -33.2444      1.00000
     42     -33.2351      1.00000
     43     -33.2282      1.00000
     44     -33.2207      1.00000
     45     -33.2068      1.00000
     46     -33.1939      1.00000
     47     -33.1933      1.00000
     48     -33.1854      1.00000
     49     -33.1770      1.00000
     50     -33.1675      1.00000
     51     -33.1646      1.00000
     52     -33.1533      1.00000
     53     -33.1497      1.00000
     54     -33.1379      1.00000
     55     -33.1375      1.00000
     56     -33.1218      1.00000
     57     -33.1171      1.00000
     58     -33.1095      1.00000
     59     -33.1073      1.00000
     60     -33.0958      1.00000
     61     -33.0922      1.00000
     62     -33.0864      1.00000
     63     -33.0845      1.00000
     64     -33.0794      1.00000
     65     -33.0711      1.00000
     66     -33.0695      1.00000
     67     -33.0592      1.00000
     68     -33.0573      1.00000
     69     -33.0543      1.00000
     70     -33.0503      1.00000
     71     -33.0443      1.00000
     72     -33.0422      1.00000
     73     -33.0355      1.00000
     74     -33.0248      1.00000
     75     -33.0189      1.00000
     76     -33.0119      1.00000
     77     -33.0101      1.00000
     78     -33.0071      1.00000
     79     -32.9994      1.00000
     80     -32.9980      1.00000
     81     -32.9924      1.00000
     82     -32.9894      1.00000
     83     -32.9823      1.00000
     84     -32.9807      1.00000
     85     -32.9714      1.00000
     86     -32.9683      1.00000
     87     -32.9665      1.00000
     88     -32.9629      1.00000
     89     -32.9593      1.00000
     90     -32.9559      1.00000
     91     -32.9494      1.00000
     92     -32.9472      1.00000
     93     -32.9394      1.00000
     94     -32.9286      1.00000
     95     -32.9264      1.00000
     96     -32.9247      1.00000
     97     -32.9202      1.00000
     98     -32.9153      1.00000
     99     -32.9011      1.00000
    100     -32.8995      1.00000
    101     -32.8892      1.00000
    102     -32.8870      1.00000
    103     -32.8786      1.00000
    104     -32.8729      1.00000
    105     -32.8657      1.00000
    106     -32.8642      1.00000
    107     -32.8620      1.00000
    108     -32.8574      1.00000
    109     -32.8521      1.00000
    110     -32.8445      1.00000
    111     -32.8434      1.00000
    112     -32.8343      1.00000
    113     -32.8310      1.00000
    114     -32.8292      1.00000
    115     -32.8262      1.00000
    116     -32.8214      1.00000
    117     -32.8164      1.00000
    118     -32.8120      1.00000
    119     -32.7993      1.00000
    120     -32.7946      1.00000
    121     -32.7810      1.00000
    122     -32.7667      1.00000
    123     -32.7593      1.00000
    124     -32.7478      1.00000
    125     -32.7437      1.00000
    126     -32.7401      1.00000
    127     -32.7321      1.00000
    128     -32.7151      1.00000
    129     -32.7134      1.00000
    130     -32.7104      1.00000
    131     -32.6961      1.00000
    132     -32.6839      1.00000
    133     -32.6707      1.00000
    134     -32.6243      1.00000
    135     -32.6205      1.00000
    136     -32.6005      1.00000
    137     -32.5455      1.00000
    138     -32.5434      1.00000
    139     -32.5327      1.00000
    140     -32.4807      1.00000
    141     -27.3685      1.00000
    142     -17.1545      1.00000
    143     -16.8289      1.00000
    144     -16.7836      1.00000
    145     -16.7394      1.00000
    146     -16.6966      1.00000
    147     -16.5783      1.00000
    148     -16.5543      1.00000
    149     -16.5385      1.00000
    150     -16.4928      1.00000
    151     -16.4588      1.00000
    152     -16.4083      1.00000
    153     -16.2952      1.00000
    154     -16.2212      1.00000
    155     -16.2025      1.00000
    156     -16.1190      1.00000
    157     -16.0815      1.00000
    158     -16.0540      1.00000
    159     -16.0224      1.00000
    160     -16.0017      1.00000
    161     -15.9823      1.00000
    162     -15.9593      1.00000
    163     -15.9443      1.00000
    164     -15.9357      1.00000
    165     -15.9207      1.00000
    166     -15.8998      1.00000
    167     -15.8929      1.00000
    168     -15.8801      1.00000
    169     -15.8681      1.00000
    170     -15.8391      1.00000
    171     -15.8264      1.00000
    172     -15.8164      1.00000
    173     -15.8033      1.00000
    174     -15.7770      1.00000
    175     -15.7744      1.00000
    176     -15.7570      1.00000
    177     -15.7291      1.00000
    178     -15.7062      1.00000
    179     -15.6908      1.00000
    180     -15.6742      1.00000
    181     -15.6685      1.00000
    182     -15.6396      1.00000
    183     -15.6198      1.00000
    184     -15.5901      1.00000
    185     -15.5857      1.00000
    186     -15.5755      1.00000
    187     -15.5670      1.00000
    188     -15.5588      1.00000
    189     -15.5434      1.00000
    190     -15.5158      1.00000
    191     -15.5085      1.00000
    192     -15.4835      1.00000
    193     -15.4775      1.00000
    194     -15.4613      1.00000
    195     -15.4521      1.00000
    196     -15.4349      1.00000
    197     -15.4258      1.00000
    198     -15.4072      1.00000
    199     -15.3957      1.00000
    200     -15.3880      1.00000
    201     -15.3793      1.00000
    202     -15.3559      1.00000
    203     -15.3422      1.00000
    204     -15.2841      1.00000
    205     -15.2825      1.00000
    206     -15.2629      1.00000
    207     -15.2476      1.00000
    208     -15.1964      1.00000
    209     -15.1671      1.00000
    210     -15.0686      1.00000
    211     -14.8906      1.00000
    212     -13.8708      1.00000
    213      -7.1031      1.00000
    214      -6.7843      1.00000
    215      -5.0140      1.00000
    216      -3.0284      1.00000
    217      -3.0081      1.00000
    218      -3.0015      1.00000
    219      -2.9949      1.00000
    220      -2.9832      1.00000
    221      -2.9602      1.00000
    222      -2.9451      1.00000
    223      -2.9351      1.00000
    224      -2.9085      1.00000
    225      -2.8998      1.00000
    226      -2.8687      1.00000
    227      -2.8537      1.00000
    228      -2.8257      1.00000
    229      -2.8213      1.00000
    230      -2.7915      1.00000
    231      -2.7823      1.00000
    232      -2.7317      1.00000
    233      -2.7212      1.00000
    234      -2.6920      1.00000
    235      -2.6059      1.00000
    236      -2.5884      1.00000
    237      -2.5222      1.00000
    238      -2.4817      1.00000
    239      -2.4023      1.00000
    240      -2.3679      1.00000
    241      -2.3302      1.00000
    242      -2.3135      1.00000
    243      -2.2831      1.00000
    244      -2.2138      1.00000
    245      -2.1589      1.00000
    246      -2.1255      1.00000
    247      -2.1020      1.00000
    248      -2.0033      1.00000
    249      -1.9982      1.00000
    250      -1.9771      1.00000
    251      -1.9584      1.00000
    252      -1.9380      1.00000
    253      -1.9299      1.00000
    254      -1.9194      1.00000
    255      -1.9150      1.00000
    256      -1.8880      1.00000
    257      -1.8861      1.00000
    258      -1.8810      1.00000
    259      -1.8632      1.00000
    260      -1.8555      1.00000
    261      -1.8478      1.00000
    262      -1.8331      1.00000
    263      -1.8103      1.00000
    264      -1.7631      1.00000
    265      -1.7536      1.00000
    266      -1.7223      1.00000
    267      -1.7144      1.00000
    268      -1.7023      1.00000
    269      -1.6914      1.00000
    270      -1.6744      1.00000
    271      -1.6526      1.00000
    272      -1.6258      1.00000
    273      -1.6163      1.00000
    274      -1.5865      1.00000
    275      -1.5581      1.00000
    276      -1.5301      1.00000
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    278      -1.4959      1.00000
    279      -1.4528      1.00000
    280      -1.4072      1.00000
    281      -1.3871      1.00000
    282      -1.3350      1.00000
    283      -1.3271      1.00000
    284      -1.3083      1.00000
    285      -1.3011      1.00000
    286      -1.2944      1.00000
    287      -1.2482      1.00000
    288      -1.2144      1.00000
    289      -1.2078      1.00000
    290      -1.1882      1.00000
    291      -1.1794      1.00000
    292      -1.1672      1.00000
    293      -1.1565      1.00000
    294      -1.1478      1.00000
    295      -1.1334      1.00000
    296      -1.1267      1.00000
    297      -1.0845      1.00000
    298      -1.0812      1.00000
    299      -1.0779      1.00000
    300      -1.0641      1.00000
    301      -1.0562      1.00000
    302      -1.0309      1.00000
    303      -1.0214      1.00000
    304      -1.0159      1.00000
    305      -0.9895      1.00000
    306      -0.9883      1.00000
    307      -0.9772      1.00000
    308      -0.9592      1.00000
    309      -0.9486      1.00000
    310      -0.9292      1.00000
    311      -0.9142      1.00000
    312      -0.9012      1.00000
    313      -0.8893      1.00000
    314      -0.8757      1.00000
    315      -0.8441      1.00000
    316      -0.8197      1.00000
    317      -0.8025      1.00000
    318      -0.7590      1.00000
    319      -0.7357      1.00000
    320      -0.7302      1.00000
    321      -0.7147      1.00000
    322      -0.6820      1.00000
    323      -0.6584      1.00000
    324      -0.5708      1.00000
    325      -0.5147      1.00000
    326      -0.4646      1.00000
    327      -0.4308      1.00000
    328      -0.3585      1.00000
    329      -0.2737      1.00000
    330      -0.2385      1.00000
    331      -0.2140      1.00000
    332      -0.2051      1.00000
    333      -0.1371      1.00000
    334      -0.1220      1.00000
    335      -0.1210      1.00000
    336      -0.0955      1.00000
    337      -0.0878      1.00000
    338      -0.0852      1.00000
    339      -0.0625      1.00000
    340      -0.0320      1.00000
    341      -0.0200      1.00000
    342      -0.0034      1.00000
    343       0.0218      1.00000
    344       0.0282      1.00000
    345       0.0642      1.00000
    346       0.0791      1.00000
    347       0.1120      1.00000
    348       0.1830      1.00000
    349       0.1902      1.00000
    350       0.2735      1.00000
    351       0.3312      1.00000
    352       0.3744      1.00000
    353       0.3814      1.00000
    354       0.4051      1.00000
    355       0.4285      1.00000
    356       0.4530      1.00000
    357       0.4718      1.00000
    358       0.4819      1.00000
    359       0.5237      1.00000
    360       0.5403      1.00000
    361       0.5519      1.00000
    362       0.5770      1.00000
    363       0.5851      1.00000
    364       0.6142      1.00000
    365       0.6346      1.00000
    366       0.6589      1.00000
    367       0.6870      1.00000
    368       0.7261      1.00000
    369       0.7375      1.00000
    370       0.7581      1.00000
    371       0.7837      1.00000
    372       0.8075      1.00000
    373       0.8302      1.00000
    374       0.8988      1.00000
    375       0.9271      1.00000
    376       0.9469      1.00000
    377       0.9750      1.00000
    378       1.0372      1.00000
    379       1.0813      1.00000
    380       1.1123      1.00000
    381       1.1232      1.00000
    382       1.1325      1.00000
    383       1.1901      1.00000
    384       1.2174      1.00000
    385       1.2298      1.00000
    386       1.2536      1.00000
    387       1.2912      1.00000
    388       1.3014      1.00000
    389       1.3194      1.00000
    390       1.3412      1.00000
    391       1.3432      1.00000
    392       1.3447      1.00000
    393       1.3645      1.00000
    394       1.3797      1.00000
    395       1.3951      1.00000
    396       1.4175      1.00000
    397       1.4252      1.00000
    398       1.4356      1.00000
    399       1.4664      1.00000
    400       1.4689      1.00000
    401       1.4730      1.00000
    402       1.4882      1.00000
    403       1.5034      1.00000
    404       1.5256      1.00000
    405       1.5437      1.00000
    406       1.5617      1.00000
    407       1.6015      1.00000
    408       1.6280      1.00000
    409       1.6425      1.00000
    410       1.7108      1.00000
    411       1.7197      1.00000
    412       1.7326      1.00000
    413       1.8141      1.00000
    414       1.8711      1.00000
    415       1.9405      1.00000
    416       1.9660      1.00000
    417       1.9799      1.00000
    418       1.9939      1.00000
    419       2.0041      1.00000
    420       2.0272      1.00000
    421       2.0507      1.00000
    422       2.0868      1.00000
    423       2.1099      1.00000
    424       2.1398      1.00000
    425       2.1730      1.00000
    426       2.1914      1.00000
    427       4.3792      0.00000
    428       6.0668      0.00000
    429       6.3939      0.00000
    430       6.4658      0.00000
    431       6.7815      0.00000
    432       6.9135      0.00000
    433       6.9187      0.00000
    434       6.9424      0.00000
    435       6.9495      0.00000
    436       6.9527      0.00000
    437       6.9665      0.00000
    438       6.9781      0.00000
    439       7.0128      0.00000
    440       7.0430      0.00000
    441       7.0628      0.00000
    442       7.0733      0.00000
    443       7.0968      0.00000
    444       7.1015      0.00000
    445       7.1111      0.00000
    446       7.1236      0.00000
    447       7.1323      0.00000
    448       7.1417      0.00000
    449       7.1634      0.00000
    450       7.1781      0.00000
    451       7.1931      0.00000
    452       7.2232      0.00000
    453       7.2375      0.00000
    454       7.2487      0.00000
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    456       7.2787      0.00000
    457       7.2833      0.00000
    458       7.3036      0.00000
    459       7.3187      0.00000
    460       7.3221      0.00000
    461       7.3465      0.00000
    462       7.3612      0.00000
    463       7.3805      0.00000
    464       7.3985      0.00000
    465       7.4120      0.00000
    466       7.4383      0.00000
    467       7.4530      0.00000
    468       7.4695      0.00000
    469       7.4806      0.00000
    470       7.5046      0.00000
    471       7.5209      0.00000
    472       7.5318      0.00000
    473       7.5415      0.00000
    474       7.5432      0.00000
    475       7.5535      0.00000
    476       7.5732      0.00000
    477       7.6007      0.00000
    478       7.6179      0.00000
    479       7.6326      0.00000
    480       7.6404      0.00000
    481       7.6493      0.00000
    482       7.6763      0.00000
    483       7.6926      0.00000
    484       7.7090      0.00000
    485       7.7221      0.00000
    486       7.7372      0.00000
    487       7.7562      0.00000
    488       7.8053      0.00000
    489       7.8187      0.00000
    490       7.8576      0.00000
    491       7.8971      0.00000
    492       7.9106      0.00000
    493       7.9256      0.00000
    494       7.9472      0.00000
    495       7.9668      0.00000
    496       7.9705      0.00000
    497       7.9897      0.00000
    498       8.0074      0.00000
    499       8.0183      0.00000
    500       8.0443      0.00000
    501       8.0807      0.00000
    502       8.1121      0.00000
    503       8.1259      0.00000
    504       8.1623      0.00000
    505       8.2250      0.00000
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    508       8.3243      0.00000
    509       8.3384      0.00000
    510       8.3466      0.00000
    511       8.3726      0.00000
    512       8.3897      0.00000
    513       8.4207      0.00000
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    516       8.4663      0.00000
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    518       8.5061      0.00000
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    520       8.5499      0.00000
    521       8.5640      0.00000
    522       8.6206      0.00000
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    524       8.6435      0.00000
    525       8.6896      0.00000
    526       8.7168      0.00000
    527       8.7634      0.00000
    528       8.8323      0.00000
    529       8.8467      0.00000
    530       8.8934      0.00000
    531       8.9061      0.00000
    532       8.9656      0.00000
    533       9.0119      0.00000
    534       9.0383      0.00000
    535       9.0910      0.00000
    536       9.1347      0.00000
    537       9.1647      0.00000
    538       9.1976      0.00000
    539       9.2090      0.00000
    540       9.2408      0.00000
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    555       9.9064      0.00000
    556       9.9400      0.00000
    557       9.9600      0.00000
    558       9.9850      0.00000
    559      10.0085      0.00000
    560      10.0661      0.00000
    561      10.0764      0.00000
    562      10.1024      0.00000
    563      10.1167      0.00000
    564      10.1448      0.00000
    565      10.1548      0.00000
    566      10.2153      0.00000
    567      10.2672      0.00000
    568      10.2738      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.808 -19.198   0.000  -0.001  -0.002  -0.002  -0.000   0.002
-19.198   7.165   0.001   0.000  -0.001  -0.001  -0.000  -0.000
  0.000   0.001 -23.179   0.033   0.002   7.563  -0.023  -0.002
 -0.001   0.000   0.033 -23.186  -0.002  -0.023   7.568   0.001
 -0.002  -0.001   0.002  -0.002 -23.197  -0.002   0.001   7.577
 -0.002  -0.001   7.563  -0.023  -0.002   6.381   0.008   0.001
 -0.000  -0.000  -0.023   7.568   0.001   0.008   6.378  -0.000
  0.002  -0.000  -0.002   0.001   7.577   0.001  -0.000   6.372
  0.001   0.001  -0.001   0.000  -0.004   0.001  -0.000   0.000
  0.016   0.014   0.012  -0.001   0.000  -0.003  -0.001  -0.000
  0.002  -0.001  -0.005   0.002   0.000   0.002  -0.001  -0.000
 -0.001  -0.001   0.000  -0.001  -0.010  -0.000   0.001   0.002
 -0.006  -0.002  -0.011  -0.011  -0.001   0.004   0.003   0.000
  0.001   0.001  -0.001   0.001  -0.004   0.001  -0.000  -0.000
  0.021   0.017   0.014  -0.001   0.001  -0.004  -0.002  -0.000
  0.002  -0.001  -0.006   0.002   0.000   0.002  -0.002  -0.000
 -0.001  -0.001   0.001  -0.002  -0.012  -0.000   0.001   0.003
 -0.008  -0.002  -0.014  -0.013  -0.002   0.005   0.003   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.808 -19.197   0.001  -0.001  -0.002  -0.002  -0.000   0.002
-19.197   7.164   0.001   0.000  -0.001  -0.001  -0.000  -0.000
  0.001   0.001 -23.177   0.033   0.002   7.562  -0.023  -0.002
 -0.001   0.000   0.033 -23.185  -0.001  -0.023   7.568   0.001
 -0.002  -0.001   0.002  -0.001 -23.197  -0.002   0.001   7.576
 -0.002  -0.001   7.562  -0.023  -0.002   6.381   0.008   0.001
 -0.000  -0.000  -0.023   7.568   0.001   0.008   6.378  -0.000
  0.002  -0.000  -0.002   0.001   7.576   0.001  -0.000   6.373
  0.001   0.001  -0.000   0.001  -0.004   0.001  -0.000   0.000
  0.017   0.014   0.012  -0.001   0.001  -0.003  -0.001  -0.000
  0.002  -0.001  -0.005   0.001   0.000   0.002  -0.001  -0.000
 -0.001  -0.001   0.001  -0.001  -0.010  -0.000   0.001   0.002
 -0.007  -0.002  -0.012  -0.011  -0.002   0.004   0.003   0.001
  0.002   0.001  -0.000   0.001  -0.004   0.001  -0.000  -0.000
  0.021   0.016   0.015  -0.001   0.001  -0.005  -0.002  -0.000
  0.002  -0.001  -0.007   0.002   0.000   0.002  -0.002  -0.000
 -0.001  -0.001   0.001  -0.002  -0.012  -0.000   0.001   0.003
 -0.008  -0.002  -0.014  -0.013  -0.002   0.006   0.004   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.001   0.000   0.000   0.000   0.000   0.000   0.002   0.021   0.002   0.000  -0.007  -0.002  -0.019  -0.001
 -0.138   1.559  -0.001   0.001   0.001  -0.058  -0.031  -0.007   0.024   0.301  -0.033  -0.004   0.028  -0.014  -0.182   0.021
  0.001  -0.001   1.962   0.000   0.000  -0.081   0.001   0.000  -0.005  -0.058   0.024  -0.002   0.052   0.005   0.053  -0.021
  0.000   0.001   0.000   1.962   0.000   0.001  -0.082   0.000  -0.002   0.009  -0.009   0.001   0.053   0.001  -0.007   0.009
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.082   0.020  -0.002   0.001   0.053   0.004  -0.017   0.001  -0.001
  0.000  -0.058  -0.081   0.001   0.000   0.208   0.015   0.001  -0.050  -0.372   0.111  -0.003   0.250   0.033   0.238  -0.063
  0.000  -0.031   0.001  -0.082   0.000   0.015   0.210  -0.001  -0.006   0.034  -0.075  -0.010   0.265   0.004  -0.023   0.052
  0.000  -0.007   0.000   0.000  -0.082   0.001  -0.001   0.217   0.087  -0.004   0.007   0.314   0.017  -0.061   0.003  -0.005
  0.002   0.024  -0.005  -0.002   0.020  -0.050  -0.006   0.087   2.865   0.113  -0.035   0.409   0.005  -1.706  -0.077   0.022
  0.021   0.301  -0.058   0.009  -0.002  -0.372   0.034  -0.004   0.113   3.740  -0.535   0.019  -0.758  -0.077  -2.323   0.322
  0.002  -0.033   0.024  -0.009   0.001   0.111  -0.075   0.007  -0.035  -0.535   9.104   0.031  -0.140   0.022   0.319  -5.944
  0.000  -0.004  -0.002   0.001   0.053  -0.003  -0.010   0.314   0.409   0.019   0.031   3.481  -0.142  -0.267  -0.012  -0.020
 -0.007   0.028   0.052   0.053   0.004   0.250   0.265   0.017   0.005  -0.758  -0.140  -0.142   9.738  -0.007   0.469   0.104
 -0.002  -0.014   0.005   0.001  -0.017   0.033   0.004  -0.061  -1.706  -0.077   0.022  -0.267  -0.007   1.021   0.053  -0.014
 -0.019  -0.182   0.053  -0.007   0.001   0.238  -0.023   0.003  -0.077  -2.323   0.319  -0.012   0.469   0.053   1.464  -0.202
 -0.001   0.021  -0.021   0.009  -0.001  -0.063   0.052  -0.005   0.022   0.322  -5.944  -0.020   0.104  -0.014  -0.202   3.929
 -0.000   0.002   0.001  -0.000  -0.048   0.002   0.007  -0.210  -0.268  -0.012  -0.020  -2.200   0.097   0.177   0.008   0.013
  0.006  -0.033  -0.045  -0.047  -0.003  -0.150  -0.184  -0.012  -0.007   0.466   0.102   0.097  -6.424   0.006  -0.301  -0.072
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.003   0.004  -0.002   0.001  -0.003  -0.001  -0.002   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.003   0.005  -0.003   0.001  -0.005  -0.002  -0.003   0.001
  0.000   0.004  -0.000  -0.000  -0.000  -0.002  -0.001  -0.001   0.005   0.008  -0.004   0.002  -0.008  -0.003  -0.005   0.002
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.003  -0.004   0.001  -0.001   0.003   0.001   0.002   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.001  -0.005  -0.008   0.003  -0.002   0.006   0.003   0.004  -0.001
 -0.000  -0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.003   0.002   0.002  -0.001
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.003  -0.005   0.002  -0.001   0.004   0.002   0.003  -0.001
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002   0.000   0.000  -0.001  -0.001  -0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.003   0.005  -0.001   0.001  -0.003  -0.001  -0.003   0.000


------------------------ aborting loop EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------




 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.318   1.659  10.208
    2        2.259   6.333   1.820  10.413
    3        2.264   6.340   1.837  10.442
    4        2.229   6.316   1.611  10.155
    5        2.233   6.326   1.642  10.201
    6        2.235   6.325   1.725  10.285
    7        2.224   6.305   1.600  10.129
    8        2.230   6.318   1.621  10.169
    9        2.252   6.328   1.770  10.350
   10        2.234   6.302   1.684  10.220
   11        2.234   6.314   1.689  10.237
   12        2.227   6.308   1.616  10.151
   13        2.234   6.325   1.641  10.200
   14        2.231   6.321   1.625  10.177
   15        2.234   6.330   1.646  10.210
   16        2.227   6.313   1.609  10.150
   17        2.230   6.320   1.624  10.174
   18        2.231   6.319   1.657  10.207
   19        2.231   6.322   1.644  10.198
   20        2.229   6.312   1.621  10.163
   21        2.233   6.326   1.631  10.190
   22        2.232   6.324   1.635  10.190
   23        2.228   6.315   1.610  10.154
   24        2.232   6.323   1.646  10.201
   25        2.227   6.312   1.604  10.143
   26        2.231   6.319   1.632  10.181
   27        2.245   6.320   1.785  10.351
   28        2.231   6.322   1.641  10.194
   29        2.236   6.332   1.648  10.215
   30        2.229   6.304   1.653  10.186
   31        2.231   6.322   1.625  10.178
   32        2.230   6.319   1.621  10.169
   33        2.238   6.332   1.666  10.236
   34        2.231   6.323   1.625  10.179
   35        2.222   6.300   1.597  10.120
   36        1.590   3.548   0.000   5.138
   37        1.581   3.537   0.000   5.118
   38        1.575   3.536   0.000   5.111
   39        1.576   3.555   0.000   5.130
   40        1.575   3.548   0.000   5.123
   41        1.578   3.555   0.000   5.133
   42        1.576   3.550   0.000   5.126
   43        1.579   3.559   0.000   5.138
   44        1.576   3.542   0.000   5.118
   45        1.617   3.367   0.000   4.983
   46        1.591   3.478   0.000   5.069
   47        1.586   3.568   0.000   5.154
   48        1.572   3.530   0.000   5.102
   49        1.576   3.560   0.000   5.136
   50        1.578   3.564   0.000   5.142
   51        1.578   3.563   0.000   5.142
   52        1.576   3.555   0.000   5.131
   53        1.576   3.553   0.000   5.129
   54        1.592   3.532   0.000   5.123
   55        1.576   3.552   0.000   5.128
   56        1.576   3.549   0.000   5.125
   57        1.573   3.519   0.000   5.092
   58        1.576   3.547   0.000   5.123
   59        1.577   3.559   0.000   5.136
   60        1.578   3.547   0.000   5.125
   61        1.576   3.548   0.000   5.124
   62        1.576   3.548   0.000   5.124
   63        1.619   3.354   0.000   4.973
   64        1.576   3.553   0.000   5.129
   65        1.575   3.559   0.000   5.134
   66        1.585   3.570   0.000   5.156
   67        1.574   3.540   0.000   5.114
   68        1.577   3.561   0.000   5.139
   69        1.599   3.510   0.000   5.110
   70        1.577   3.554   0.000   5.131
   71        1.572   3.526   0.000   5.098
   72        1.578   3.560   0.000   5.138
   73        1.579   3.559   0.000   5.138
   74        1.576   3.545   0.000   5.121
   75        1.577   3.562   0.000   5.139
   76        1.577   3.558   0.000   5.135
   77        1.575   3.539   0.000   5.114
   78        1.577   3.560   0.000   5.138
   79        1.577   3.552   0.000   5.129
   80        1.575   3.542   0.000   5.118
   81        1.578   3.553   0.000   5.131
   82        1.578   3.561   0.000   5.138
   83        1.578   3.554   0.000   5.132
   84        1.577   3.549   0.000   5.126
   85        1.577   3.560   0.000   5.137
   86        1.576   3.545   0.000   5.120
   87        1.577   3.549   0.000   5.126
   88        1.577   3.550   0.000   5.127
   89        1.576   3.546   0.000   5.122
   90        1.576   3.552   0.000   5.128
   91        1.575   3.547   0.000   5.122
   92        1.576   3.547   0.000   5.123
   93        1.576   3.551   0.000   5.128
   94        1.576   3.546   0.000   5.121
   95        1.576   3.551   0.000   5.127
   96        1.577   3.551   0.000   5.128
   97        1.575   3.548   0.000   5.123
   98        1.575   3.549   0.000   5.125
   99        1.578   3.535   0.000   5.113
  100        1.579   3.550   0.000   5.128
  101        1.578   3.566   0.000   5.144
  102        1.577   3.556   0.000   5.134
  103        1.578   3.550   0.000   5.128
  104        1.574   3.538   0.000   5.113
  105        1.579   3.571   0.000   5.150
  106        1.576   3.545   0.000   5.121
  107        1.576   3.544   0.000   5.119
--------------------------------------------------
tot        191.847 476.325  57.961 726.133



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.003  -0.003
   10       -0.000   0.000  -0.006  -0.006
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.001   0.005   0.006
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.003
   34       -0.000  -0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.016   0.000   0.017
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.003   0.000  -0.003
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.016   0.000   0.016
   46        0.001   0.023   0.000   0.024
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.027   0.000  -0.027
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.002   0.000   0.002
   57        0.000   0.007   0.000   0.007
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000   0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.024   0.000  -0.024
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72       -0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.000   0.000   0.000   0.000
   82        0.000   0.000   0.000   0.000
   83        0.000   0.000   0.000   0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.002   0.000  -0.002
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000   0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.001   0.000   0.001
  100        0.000   0.001   0.000   0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.002  -0.001   0.002
 
    CHARGE:  cpu time    0.1162: real time    0.1162
    FORLOC:  cpu time    0.0328: real time    0.0329
    FORHF :  cpu time  113.8330: real time  116.8259
    FORNL :  cpu time    0.8119: real time    0.8133
    STRESS:  cpu time    2.4013: real time    2.4197
    FORCOR:  cpu time    0.3434: real time    0.3461
    FORHAR:  cpu time    0.0438: real time    0.0442
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21682.52982-21438.29294-14827.07205   150.73869   397.49802   485.33200
  Hartree  7166.80688  7297.37311 11599.51826    54.17531   227.62556   299.12379
  E(xc)   -3311.54251 -3311.37232 -3310.07208     0.27628     0.39121     0.40293
  Local     225.62452  -131.04752-10999.63845  -182.56775  -613.67998  -772.93282
  n-local -1039.85808 -1039.51261 -1039.25047    -1.66393    -4.14650    -2.72507
  augment  2306.62233  2304.25584  2302.81844    -1.77082     0.76121     0.30810
  Kinetic 15843.77677 15833.26593 15794.97144   -18.61425    -4.47875    -8.05408
  Fock    -2682.07558 -2681.42428 -2682.86597    -0.12974    -1.68076    -1.29491
  -------------------------------------------------------------------------------------
  Total      -3.93227     2.48843     7.65236     0.44380     2.29003     0.15994
  in kB      -5.13117     3.24713     9.98547     0.57911     2.98823     0.20871
  external pressure =        2.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.278E+02 0.119E+03 0.685E+00   0.274E+02 -.120E+03 -.164E+01   -.406E-01 -.122E+01 -.544E+00   -.117E-04 0.318E-03 0.441E-03
   0.906E+01 -.222E+03 0.613E+01   -.101E+02 0.218E+03 -.683E+01   -.938E-01 -.268E+01 -.167E+01   -.265E-03 0.135E-03 -.181E-03
   0.222E+03 0.880E+01 -.609E+01   -.220E+03 -.871E+01 0.730E+01   0.254E+01 0.511E+00 0.170E+01   -.146E-03 -.287E-03 -.263E-03
   0.205E+02 0.257E+02 0.413E+01   -.205E+02 -.265E+02 -.409E+01   -.786E-01 -.472E+00 0.146E+00   0.289E-03 -.131E-03 0.462E-04
   0.242E+02 -.599E+02 -.612E+01   -.239E+02 0.605E+02 0.570E+01   -.326E+00 -.102E+01 -.232E+00   0.261E-03 0.364E-03 -.151E-03
   -.542E+02 0.782E+01 0.948E+01   0.541E+02 -.796E+01 -.103E+02   0.311E+01 0.528E-01 0.630E+00   0.119E-03 -.195E-03 0.398E-03
   -.534E+01 0.374E+02 -.707E+01   0.545E+01 -.371E+02 0.752E+01   0.460E+00 0.310E+00 -.662E-01   -.232E-03 -.142E-03 0.954E-04
   -.462E+02 -.949E+01 -.478E+00   0.465E+02 0.989E+01 0.585E+00   -.321E+00 0.162E+00 0.794E-01   -.683E-04 0.312E-03 0.729E-04
   0.391E+00 0.305E+02 -.287E+03   -.951E+00 -.303E+02 0.282E+03   -.154E+00 0.211E+01 -.146E+01   0.496E-03 -.864E-03 -.861E-04
   -.213E+02 0.325E+02 -.138E+03   0.213E+02 -.343E+02 0.139E+03   -.863E-01 -.186E+01 0.143E+01   -.595E-04 0.375E-03 -.541E-03
   -.212E+02 -.730E+02 -.263E+02   0.210E+02 0.709E+02 0.256E+02   -.922E-01 -.210E+01 -.255E+00   -.217E-04 0.424E-03 -.163E-03
   0.839E+02 -.185E+02 -.348E+02   -.833E+02 0.189E+02 0.354E+02   0.597E+00 0.496E+00 0.389E+00   -.749E-04 0.198E-03 0.228E-03
   0.524E+02 0.607E+01 -.763E+02   -.531E+02 -.645E+01 0.755E+02   -.193E+00 0.158E+00 -.117E+01   0.340E-03 -.343E-03 0.214E-04
   0.141E+02 0.103E+02 0.138E+02   -.144E+02 -.106E+02 -.147E+02   -.961E-01 0.576E+00 0.356E+00   0.164E-03 0.191E-03 -.354E-04
   -.466E+02 -.137E+02 -.196E+02   0.466E+02 0.135E+02 0.201E+02   0.616E+00 -.164E-01 0.616E+00   -.265E-03 0.792E-04 0.852E-04
   -.813E+01 0.134E+02 -.250E+02   0.866E+01 -.139E+02 0.244E+02   0.524E+00 -.181E+00 0.157E+00   -.339E-03 -.228E-03 0.439E-04
   -.435E+02 -.265E+02 -.714E+01   0.431E+02 0.269E+02 0.600E+01   -.171E+00 -.803E+00 0.327E+00   -.136E-03 0.144E-03 -.238E-04
   0.998E+01 -.356E+02 0.132E+02   -.953E+01 0.352E+02 -.120E+02   0.719E+00 -.116E+01 0.439E+00   0.139E-03 0.221E-03 -.190E-04
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 -----------------------------------------------------------------------------------------------
   0.307E+02 -.286E+02 -.836E+00   0.568E-12 0.213E-12 -.313E-12   -.114E+02 0.113E+02 0.134E+01   0.530E-03 0.623E-03 -.794E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03558      5.55886      2.41887        -0.145102     -1.074103     -0.374963
      0.03037      9.22534      2.41226        -0.543670      0.038085      0.452068
      4.03587      1.96988      2.35211        -0.317208     -0.676307     -0.111370
      3.79822      5.65099      2.39614         0.237522     -0.158889     -0.010423
      3.81262      9.39101      2.40120         0.390279      0.890066     -0.154676
      7.70305      1.91082      2.37616        -0.735460     -0.347434     -0.200255
      7.62390      5.68014      2.41821        -0.231952     -0.055337      0.346056
      7.53569      9.45537      2.37708         0.385104      0.192330     -0.098131
     11.31605      0.03050      9.36867        -0.151445     -0.686902     -1.322869
     11.29634      3.57046      0.09463         0.110906      0.620145      0.301200
      0.05027      7.46797     -0.00378        -0.008611      0.344131      0.494646
      3.80520      0.05864      0.03841        -0.052912      0.060880      0.012906
      3.72501      3.83597      9.50578        -0.203781     -0.156604      0.208084
      3.80413      7.60992      0.01209        -0.152266     -0.384218     -0.803269
      7.57831      0.00464      0.01507        -0.200480     -0.262014     -0.144908
      7.56851      3.78616      0.01264        -0.074182     -0.291374     -0.540572
      7.59206      7.51455      0.03797         0.009795      0.754665     -0.858171
      1.97169     11.24268      7.15541        -0.299991      0.336739      0.182535
      1.80339      3.75002      7.13551         0.465187     -0.256624      0.753048
      1.91050      7.47661      7.15336         0.562240      0.686857      0.151872
      5.67978     -0.02239      7.19317        -0.235767      0.177221      0.367889
      5.67216      3.77763      7.21177        -0.167033     -0.114909      0.277661
      5.72281      7.50881      7.20506        -0.064276      0.109379     -0.189461
      9.34135      0.06615      7.11958         0.565973      0.208603      0.506612
      9.45681      3.79723      7.16075        -0.121902     -0.326695      0.155883
      9.50211      7.63243      7.20395        -0.893609     -0.268908     -0.347668
      1.70955      1.83688      4.82297         1.044106      0.423426      1.494197
      1.92280      5.61042      4.78817         0.148025      0.677779     -0.266550
      1.96722      9.45040      4.75154        -0.613228     -0.652868      0.465516
      5.69805      1.91591      4.82064        -0.471705      0.372026      0.011862
      5.71927      5.65256      4.79898        -0.496124      0.479476     -0.118704
      5.70487      9.48397      4.83071         0.353666     -0.959688     -0.108290
      9.45432      1.93224      4.68964         0.639131      0.088199      0.760927
      9.48691      5.68400      4.84814         0.185241      0.280305     -0.246513
      9.47204      9.49874      4.76700         0.061708     -0.438707     -0.141836
     11.21097      1.78471      0.00073         0.082962      0.417214      0.645517
      0.02915      5.72926      0.48059         0.077132     -0.225094     -0.685003
      0.06425      9.56366      0.61203         0.097587      0.646577     -0.310450
      3.80796      1.93232      0.38837        -0.079518     -0.497437     -0.138057
      3.70363      5.69154      0.41867         0.194310     -0.048499     -0.018514
      3.75792      9.44904      0.43769         0.059168      0.311431     -0.117153
      7.51124      1.88945      0.39546         0.230810      0.531626      0.035551
      7.53577      5.69866      0.42393         0.125205     -0.671703      0.396735
      7.46657      9.43276      0.38716         0.176300     -0.317024      0.294825
      0.50980      0.54712      2.21258        -0.604869     -0.763118     -0.206983
     -0.01950      3.77114      1.91749         0.291207      0.475244     -0.053841
     11.27215      7.54328      2.05213         0.180367     -0.793431      0.031176
      3.81740      0.02650      2.00309        -0.341087      0.238997     -0.469003
      3.70561      3.78490      1.97122        -0.093016      0.422913      0.188212
      3.92103      7.58518      1.96068        -0.121650     -0.564818      0.489053
      7.54015      0.00489      1.91758        -0.083622      0.126380      0.648419
      7.69056      3.77562      1.97066        -0.131702      0.518499      0.118690
      7.60012      7.55532      2.01251        -0.006071      0.012232      0.017164
      0.00563      2.01734      4.61197        -0.437290     -0.332630     -0.301514
      0.03406      5.67390      4.41946         0.124279     -0.229106     -0.135202
      0.03595      9.47570      4.36138        -0.363695     -0.098213      0.033840
      3.60457      1.91094      4.14360        -0.345318      0.035885     -0.023399
      3.81398      5.65764      4.36789        -0.349825      0.110472      0.031922
      3.82557      9.42093      4.39442        -0.116852     -0.011957      0.121039
      7.46880      1.92927      4.40905         0.388242     -0.111542     -0.105393
      7.56685      5.73233      4.41842         0.404612     -0.157608     -0.372046
      7.58677      9.39162      4.35126         0.205881      0.195701      0.197545
      1.23382      1.47117      2.44036         0.767572      0.620822      0.176186
      1.91989      5.71413      2.80241        -0.075518     -0.041894      0.197864
      1.94942      9.39285      2.79120        -0.274331      0.206792     -0.056370
      5.70297      1.99115      2.77766         1.114831     -0.085739      0.104526
      5.68207      5.61411      2.81829         0.551869     -0.023325     -0.227617
      5.69541      9.53154      2.87365        -0.099924     -0.166903     -0.482691
      9.37387      1.73786      2.87664         0.507479      0.022161     -0.386823
      9.48770      5.69881      2.84784        -0.704430     -0.105009     -0.134190
      9.45370      9.59213      2.73497         0.368785     -0.164132      0.625406
      1.84794     -0.04068      5.09175         0.245050      0.297785      0.191299
      1.86099      3.80459      5.18017         0.246136     -0.415468     -0.168171
      1.89113      7.55692      5.23459         0.036555     -0.366636     -0.095013
      5.65645      0.03421      5.22780        -0.111737     -0.403858     -0.239955
      5.66069      3.78810      5.20724        -0.092454     -0.337757     -0.243332
      5.70835      7.57170      5.23301        -0.191454     -0.277490     -0.063004
      9.45659      0.03792      5.19513        -0.156156     -0.489123     -0.252614
      9.40868      3.77613      5.16277        -0.148746      0.591107      0.210128
      9.59327      7.57815      5.25428        -0.348820      0.520618     -0.383776
      1.90856      1.84144      6.67413        -0.018968      0.019899      0.231587
      1.94646      5.63070      6.78619        -0.162544      0.318840      0.086355
      1.91723      9.44875      6.74403         0.050994     -0.239953      0.036020
      5.61932      1.90599      6.76173         0.053520     -0.108017     -0.107191
      5.61969      5.62511      6.77432         0.061259      0.640217      0.071553
      5.82113      9.41875      6.80910        -0.311862      0.691637     -0.058620
      9.43145      1.90224      6.75390        -0.167621      0.135610      0.372170
      9.49659      5.68901      6.76203        -0.154706     -0.443913      0.270207
      9.29183      9.47194      6.78221         0.252717     -0.148297     -0.360469
      1.90581      0.06018      9.09000         0.389140     -0.266221      0.277884
      1.85177      3.69357      9.13499        -0.309863      0.238147      0.215002
      1.90904      7.57711      9.19154        -0.143678      0.100263     -0.096017
      5.64231     11.31712      9.16080         0.062280     -0.014379      0.023361
      5.64842      3.84032      9.15062         0.414927     -0.020828      0.320238
      5.69681      7.53156      9.14598        -0.464374      0.042533      0.394358
      9.41600     11.21359      9.15025        -0.234297      0.100551     -0.094350
      9.42299      3.80169      9.16730         0.186051      0.138261     -0.201735
      9.51760      7.59543      9.19909        -1.088294      0.199759      0.120387
     -0.00216     11.22278      7.53102        -0.170340      0.101591     -0.014597
      0.00700      3.72508      7.51132        -0.387233      0.311343      0.042526
     -0.00135      7.54466      7.62846         0.940166      0.101353     -0.247616
      3.80269     11.29520      7.57137         0.055228     -0.042077     -0.156172
      3.74361      3.72635      7.63551         0.149534      0.165341     -0.730504
      3.75711      7.60329      7.60098         0.500132     -0.168461     -0.040873
      7.53056      0.14557      7.61038        -0.039295     -0.164093     -0.342557
      7.55484      3.79451      7.59605        -0.037073     -0.046615     -0.010669
      7.57642      7.43637      7.62984         0.397773      0.125839      0.010403
 -----------------------------------------------------------------------------------
    total drift:                                0.094670     -0.113090      0.154394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1174.66489770 eV

  energy  without entropy=    -1174.66489770  energy(sigma->0) =    -1174.66489770
 
 d Force = 0.1004046E+00[ 0.211E-01, 0.180E+00]  d Energy = 0.1025318E+00-0.213E-02
 d Force =-0.3451015E+02[-0.357E+02,-0.334E+02]  d Ewald  =-0.3450462E+02-0.554E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8005: real time    2.8030


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0591
    FEWALD:  cpu time    0.0034: real time    0.0035

 real space projection operators:
  total allocation   :      26263.03 KBytes
  max/ min on nodes  :       2197.31       2181.81

    ORTHCH:  cpu time    0.3185: real time    0.3191
     LOOP+:  cpu time 2531.0160: real time 2592.1364


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3169: real time    0.3175
    SETDIJ:  cpu time    2.4510: real time    2.4523
     EDDAV:  cpu time   59.2496: real time   60.1215
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1212
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1404: real time   63.0148

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.1933358E+01  (-0.8917027E+01)
 number of electron     852.0000046 magnetization      -0.0000002
 augmentation part      163.9766352 magnetization      -0.0002347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26067.44250821
  -exchange      EXHF   =      2657.55531634
  -V(xc)+E(xc)   XCENC  =      3214.58434931
  PAW double counting   =    104624.21182491  -103663.02045412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13520.93841819
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.73152809 eV

  energy without entropy =    -1172.73152809  energy(sigma->0) =    -1172.73152809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3215
    SETDIJ:  cpu time    2.4399: real time    2.4745
     EDDAV:  cpu time   58.0240: real time   58.6184
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1253
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9092: real time   61.5419

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.2324306E+01  (-0.1447035E+01)
 number of electron     852.0000049 magnetization      -0.0000002
 augmentation part      163.9724811 magnetization      -0.0021626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26062.02565168
  -exchange      EXHF   =      2657.31282198
  -V(xc)+E(xc)   XCENC  =      3214.35461036
  PAW double counting   =    104607.74964162  -103646.75890083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.00671743
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.05583413 eV

  energy without entropy =    -1175.05583413  energy(sigma->0) =    -1175.05583413
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3222
    SETDIJ:  cpu time    2.4992: real time    2.5220
     EDDAV:  cpu time   59.5549: real time   60.2237
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1205: real time    0.1218
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.4967: real time   63.1923

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2116996E+00  (-0.1474848E+00)
 number of electron     852.0000051 magnetization      -0.0000002
 augmentation part      163.9940141 magnetization      -0.0007053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.57942069
  -exchange      EXHF   =      2657.81945808
  -V(xc)+E(xc)   XCENC  =      3214.37653284
  PAW double counting   =    104560.97876585  -103599.96194639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.21928528
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26753372 eV

  energy without entropy =    -1175.26753372  energy(sigma->0) =    -1175.26753372
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3209: real time    0.3233
    SETDIJ:  cpu time    2.4274: real time    2.4496
     EDDAV:  cpu time   59.8092: real time   60.5466
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1779: real time    0.1807
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.7378: real time   63.5024

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.5113216E-02  (-0.8650813E-02)
 number of electron     852.0000053 magnetization      -0.0000002
 augmentation part      163.9875623 magnetization      -0.0008747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.51611115
  -exchange      EXHF   =      2657.83715126
  -V(xc)+E(xc)   XCENC  =      3214.39498925
  PAW double counting   =    104528.30898387  -103567.52727928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.07851632
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26242050 eV

  energy without entropy =    -1175.26242050  energy(sigma->0) =    -1175.26242050
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3229
    SETDIJ:  cpu time    2.4276: real time    2.4391
     EDDAV:  cpu time   58.2148: real time   58.7752
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1170: real time    0.1204
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.0787: real time   61.6605

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.2489978E-02  (-0.1574937E-02)
 number of electron     852.0000053 magnetization      -0.0000002
 augmentation part      163.9812480 magnetization      -0.0002391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.48527037
  -exchange      EXHF   =      2657.77461148
  -V(xc)+E(xc)   XCENC  =      3214.39677587
  PAW double counting   =    104510.59146757  -103549.88029841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.97557854
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25993053 eV

  energy without entropy =    -1175.25993053  energy(sigma->0) =    -1175.25993053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3196
    SETDIJ:  cpu time    2.4247: real time    2.4434
     EDDAV:  cpu time   58.9305: real time   59.6309
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1239
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7944: real time   62.5202

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.2997283E-03  (-0.5232499E-03)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9821965 magnetization      -0.0001467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.39733990
  -exchange      EXHF   =      2657.78595242
  -V(xc)+E(xc)   XCENC  =      3214.39690690
  PAW double counting   =    104502.08124287  -103541.40143758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.04331737
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25963080 eV

  energy without entropy =    -1175.25963080  energy(sigma->0) =    -1175.25963080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3231
    SETDIJ:  cpu time    2.4358: real time    2.4429
     EDDAV:  cpu time   57.9311: real time   58.7113
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1212
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.8096: real time   61.6008

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.4027222E-04  (-0.1415040E-03)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9826573 magnetization      -0.0001584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.32138335
  -exchange      EXHF   =      2657.79003522
  -V(xc)+E(xc)   XCENC  =      3214.39654117
  PAW double counting   =    104497.22720798  -103536.57885999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.09149343
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25959053 eV

  energy without entropy =    -1175.25959053  energy(sigma->0) =    -1175.25959053
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3207
    SETDIJ:  cpu time    2.4393: real time    2.4487
     EDDAV:  cpu time   58.5311: real time   59.0714
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1233
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4133: real time   61.9666

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.1206764E-04  (-0.2161340E-04)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9831240 magnetization      -0.0001580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.27776835
  -exchange      EXHF   =      2657.78901840
  -V(xc)+E(xc)   XCENC  =      3214.39602154
  PAW double counting   =    104494.33786550  -103533.71046940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.11260802
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25957846 eV

  energy without entropy =    -1175.25957846  energy(sigma->0) =    -1175.25957846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3231: real time    0.3246
    SETDIJ:  cpu time    2.4316: real time    2.4443
     EDDAV:  cpu time   58.5598: real time   59.1331
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1221
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4370: real time   62.0265

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1217889E-04  (-0.7039499E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9832340 magnetization      -0.0001308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.24748380
  -exchange      EXHF   =      2657.78779182
  -V(xc)+E(xc)   XCENC  =      3214.39528342
  PAW double counting   =    104492.69590147  -103532.08330126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.12614416
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25959064 eV

  energy without entropy =    -1175.25959064  energy(sigma->0) =    -1175.25959064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3222: real time    0.3234
    SETDIJ:  cpu time    2.5077: real time    2.5100
     EDDAV:  cpu time   58.0931: real time   58.6995
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1258: real time    0.1276
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0512: real time   61.6629

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1904582E-04  (-0.2728786E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9832201 magnetization      -0.0001100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.22791740
  -exchange      EXHF   =      2657.78837213
  -V(xc)+E(xc)   XCENC  =      3214.39483817
  PAW double counting   =    104491.76389285  -103531.16128243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.13587487
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25960968 eV

  energy without entropy =    -1175.25960968  energy(sigma->0) =    -1175.25960968
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3276
    SETDIJ:  cpu time    2.4142: real time    2.4416
     EDDAV:  cpu time   58.5009: real time   59.2094
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1225: real time    0.1230
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.3651: real time   62.1043

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2171057E-04  (-0.1878724E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9833656 magnetization      -0.0000989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.21399465
  -exchange      EXHF   =      2657.78838375
  -V(xc)+E(xc)   XCENC  =      3214.39450235
  PAW double counting   =    104491.21593679  -103530.61956850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.14325300
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25963139 eV

  energy without entropy =    -1175.25963139  energy(sigma->0) =    -1175.25963139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time    0.3236: real time    0.3277
    SETDIJ:  cpu time    2.4276: real time    2.4498
     EDDAV:  cpu time   57.5130: real time   58.1019
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1252
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.3911: real time   61.0071

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2209893E-04  (-0.1596112E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9833383 magnetization      -0.0000773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.20686129
  -exchange      EXHF   =      2657.78844935
  -V(xc)+E(xc)   XCENC  =      3214.39433994
  PAW double counting   =    104490.88940278  -103530.29719378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.14615237
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25965349 eV

  energy without entropy =    -1175.25965349  energy(sigma->0) =    -1175.25965349
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3227
    SETDIJ:  cpu time    2.4120: real time    2.4518
     EDDAV:  cpu time   56.8300: real time   57.5943
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1332: real time    0.1349
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.6944: real time   60.5062

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2172388E-04  (-0.1381064E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834014 magnetization      -0.0000660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.20135769
  -exchange      EXHF   =      2657.78844838
  -V(xc)+E(xc)   XCENC  =      3214.39419886
  PAW double counting   =    104490.70864294  -103530.11898395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.14898562
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25967522 eV

  energy without entropy =    -1175.25967522  energy(sigma->0) =    -1175.25967522
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3204: real time    0.3246
    SETDIJ:  cpu time    2.4383: real time    2.4458
     EDDAV:  cpu time   56.8602: real time   57.5949
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1241
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.7426: real time   60.4917

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2119954E-04  (-0.1281672E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9833952 magnetization      -0.0000492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19883736
  -exchange      EXHF   =      2657.78846888
  -V(xc)+E(xc)   XCENC  =      3214.39413337
  PAW double counting   =    104490.59755199  -103530.00958093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.14979424
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25969642 eV

  energy without entropy =    -1175.25969642  energy(sigma->0) =    -1175.25969642
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3265
    SETDIJ:  cpu time    2.4475: real time    2.4574
     EDDAV:  cpu time   56.1039: real time   56.8323
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   58.9967: real time   59.7392

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.2047319E-04  (-0.1151231E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834254 magnetization      -0.0000357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19659419
  -exchange      EXHF   =      2657.78850090
  -V(xc)+E(xc)   XCENC  =      3214.39407730
  PAW double counting   =    104490.54030942  -103529.95341452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15095767
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25971689 eV

  energy without entropy =    -1175.25971689  energy(sigma->0) =    -1175.25971689
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3191
    SETDIJ:  cpu time    2.4381: real time    2.4420
     EDDAV:  cpu time   57.9244: real time   58.5366
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1213
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8046: real time   61.4212

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) :-0.1981670E-04  (-0.1123641E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834231 magnetization      -0.0000233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19560402
  -exchange      EXHF   =      2657.78849353
  -V(xc)+E(xc)   XCENC  =      3214.39405196
  PAW double counting   =    104490.50191319  -103529.91576691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15118633
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25973671 eV

  energy without entropy =    -1175.25973671  energy(sigma->0) =    -1175.25973671
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3190
    SETDIJ:  cpu time    2.4411: real time    2.4417
     EDDAV:  cpu time   57.0136: real time   57.6198
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1242: real time    0.1246
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.8997: real time   60.5074

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1917944E-04  (-0.1094799E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834391 magnetization      -0.0000083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19446927
  -exchange      EXHF   =      2657.78849229
  -V(xc)+E(xc)   XCENC  =      3214.39402156
  PAW double counting   =    104490.48445657  -103529.89880292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15181599
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25975589 eV

  energy without entropy =    -1175.25975589  energy(sigma->0) =    -1175.25975589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3217: real time    0.3231
    SETDIJ:  cpu time    2.4358: real time    2.4440
     EDDAV:  cpu time   57.1639: real time   57.9087
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0013: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.0444: real time   60.7990

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1860177E-04  (-0.1030536E-05)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834389 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19405843
  -exchange      EXHF   =      2657.78846603
  -V(xc)+E(xc)   XCENC  =      3214.39400647
  PAW double counting   =    104490.47047315  -103529.88517526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15184832
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25977449 eV

  energy without entropy =    -1175.25977449  energy(sigma->0) =    -1175.25977449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3197
    SETDIJ:  cpu time    2.4301: real time    2.4408
     EDDAV:  cpu time   58.2083: real time   59.0843
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1211
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.0812: real time   61.9685

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1800156E-04  (-0.9933334E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834484 magnetization       0.0000199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19347663
  -exchange      EXHF   =      2657.78847261
  -V(xc)+E(xc)   XCENC  =      3214.39399008
  PAW double counting   =    104490.46604330  -103529.88099073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15219299
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25979249 eV

  energy without entropy =    -1175.25979249  energy(sigma->0) =    -1175.25979249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3185
    SETDIJ:  cpu time    2.4327: real time    2.4331
     EDDAV:  cpu time   57.2173: real time   57.7016
       DOS:  cpu time    0.0011: real time    0.0040
    CHARGE:  cpu time    0.1172: real time    0.1181
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.0871: real time   60.5768

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1746083E-04  (-0.9946891E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834446 magnetization       0.0000315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19327720
  -exchange      EXHF   =      2657.78844637
  -V(xc)+E(xc)   XCENC  =      3214.39398094
  PAW double counting   =    104490.45977769  -103529.87492110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15217851
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25980995 eV

  energy without entropy =    -1175.25980995  energy(sigma->0) =    -1175.25980995
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3303
    SETDIJ:  cpu time    2.4470: real time    2.4627
     EDDAV:  cpu time   56.7439: real time   57.2429
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1307: real time    0.1309
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.6463: real time   60.1692

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1693219E-04  (-0.9392273E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834514 magnetization       0.0000460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19295101
  -exchange      EXHF   =      2657.78845382
  -V(xc)+E(xc)   XCENC  =      3214.39397190
  PAW double counting   =    104490.45901123  -103529.87426832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15240636
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25982688 eV

  energy without entropy =    -1175.25982688  energy(sigma->0) =    -1175.25982688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3199
    SETDIJ:  cpu time    2.4794: real time    2.4813
     EDDAV:  cpu time   56.1269: real time   57.6320
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1239
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.0504: real time   60.5596

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1641169E-04  (-0.9089039E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834458 magnetization       0.0000580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19286853
  -exchange      EXHF   =      2657.78842771
  -V(xc)+E(xc)   XCENC  =      3214.39396650
  PAW double counting   =    104490.45572680  -103529.87109535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15236231
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25984329 eV

  energy without entropy =    -1175.25984329  energy(sigma->0) =    -1175.25984329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3222: real time    0.3236
    SETDIJ:  cpu time    2.4222: real time    2.4346
     EDDAV:  cpu time   58.6533: real time   59.4547
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1203: real time    0.1204
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   61.5227: real time   62.3380

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1590807E-04  (-0.8921146E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834522 magnetization       0.0000714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19262762
  -exchange      EXHF   =      2657.78843427
  -V(xc)+E(xc)   XCENC  =      3214.39396037
  PAW double counting   =    104490.45618384  -103529.87160207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15256986
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25985920 eV

  energy without entropy =    -1175.25985920  energy(sigma->0) =    -1175.25985920
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3211
    SETDIJ:  cpu time    2.4376: real time    2.4419
     EDDAV:  cpu time   56.8343: real time   58.3384
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1237
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.7175: real time   61.2274

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1542887E-04  (-0.8548949E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834455 magnetization       0.0000841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19259007
  -exchange      EXHF   =      2657.78840961
  -V(xc)+E(xc)   XCENC  =      3214.39395722
  PAW double counting   =    104490.45347584  -103529.86896841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15252067
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25987463 eV

  energy without entropy =    -1175.25987463  energy(sigma->0) =    -1175.25987463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3201
    SETDIJ:  cpu time    2.4437: real time    2.4608
     EDDAV:  cpu time   57.6860: real time   58.2524
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1253: real time    0.1276
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.5769: real time   61.1640

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1494968E-04  (-0.8429003E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834497 magnetization       0.0000977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19239651
  -exchange      EXHF   =      2657.78841376
  -V(xc)+E(xc)   XCENC  =      3214.39395266
  PAW double counting   =    104490.45422084  -103529.86972766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15271453
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25988958 eV

  energy without entropy =    -1175.25988958  energy(sigma->0) =    -1175.25988958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3228
    SETDIJ:  cpu time    2.4245: real time    2.4409
     EDDAV:  cpu time   55.9771: real time   57.3538
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.1188: real time    0.1188
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   58.8412: real time   60.2390

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) :-0.1450277E-04  (-0.8212625E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834456 magnetization       0.0001079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19236922
  -exchange      EXHF   =      2657.78838708
  -V(xc)+E(xc)   XCENC  =      3214.39394945
  PAW double counting   =    104490.45234422  -103529.86788984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15268764
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25990408 eV

  energy without entropy =    -1175.25990408  energy(sigma->0) =    -1175.25990408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3195
    SETDIJ:  cpu time    2.4317: real time    2.4421
     EDDAV:  cpu time   56.7066: real time   57.5826
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1214: real time    0.1221
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   59.5813: real time   60.4689

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1405446E-04  (-0.7779945E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834504 magnetization       0.0001205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19221599
  -exchange      EXHF   =      2657.78839978
  -V(xc)+E(xc)   XCENC  =      3214.39394730
  PAW double counting   =    104490.45299040  -103529.86855006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15285145
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25991814 eV

  energy without entropy =    -1175.25991814  energy(sigma->0) =    -1175.25991814
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3230
    SETDIJ:  cpu time    2.4413: real time    2.4557
     EDDAV:  cpu time   56.6125: real time   57.4647
       DOS:  cpu time    0.0018: real time    0.0017
    CHARGE:  cpu time    0.1216: real time    0.1221
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   59.5002: real time   60.3686

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1361687E-04  (-0.7581686E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834441 magnetization       0.0001326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19222310
  -exchange      EXHF   =      2657.78837586
  -V(xc)+E(xc)   XCENC  =      3214.39394549
  PAW double counting   =    104490.45086592  -103529.86646749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15279030
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25993175 eV

  energy without entropy =    -1175.25993175  energy(sigma->0) =    -1175.25993175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3257
    SETDIJ:  cpu time    2.4265: real time    2.4360
     EDDAV:  cpu time   56.3139: real time   56.9164
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1239
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.1849: real time   59.8043

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1318460E-04  (-0.7455028E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834475 magnetization       0.0001450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19207869
  -exchange      EXHF   =      2657.78838136
  -V(xc)+E(xc)   XCENC  =      3214.39394277
  PAW double counting   =    104490.45154890  -103529.86714397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15295718
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25994494 eV

  energy without entropy =    -1175.25994494  energy(sigma->0) =    -1175.25994494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3232
    SETDIJ:  cpu time    2.4359: real time    2.4387
     EDDAV:  cpu time   56.9171: real time   57.5964
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1192
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.7959: real time   60.4797

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.1278399E-04  (-0.7379435E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834424 magnetization       0.0001568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19205589
  -exchange      EXHF   =      2657.78835778
  -V(xc)+E(xc)   XCENC  =      3214.39393979
  PAW double counting   =    104490.44995271  -103529.86557607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15293791
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25995772 eV

  energy without entropy =    -1175.25995772  energy(sigma->0) =    -1175.25995772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3190
    SETDIJ:  cpu time    2.4430: real time    2.4435
     EDDAV:  cpu time   57.4102: real time   57.9396
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1333: real time    0.1370
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.3075: real time   60.8415

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1239534E-04  (-0.7095990E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834482 magnetization       0.0001673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19189151
  -exchange      EXHF   =      2657.78836228
  -V(xc)+E(xc)   XCENC  =      3214.39393666
  PAW double counting   =    104490.45037095  -103529.86598879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15312159
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25997012 eV

  energy without entropy =    -1175.25997012  energy(sigma->0) =    -1175.25997012
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3296: real time    0.3321
    SETDIJ:  cpu time    2.4402: real time    2.4659
     EDDAV:  cpu time   55.8075: real time   56.1241
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1194
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   58.6991: real time   59.0439

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1201504E-04  (-0.6918808E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834432 magnetization       0.0001787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19191761
  -exchange      EXHF   =      2657.78834890
  -V(xc)+E(xc)   XCENC  =      3214.39393676
  PAW double counting   =    104490.44875688  -103529.86442010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15304883
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25998213 eV

  energy without entropy =    -1175.25998213  energy(sigma->0) =    -1175.25998213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3186
    SETDIJ:  cpu time    2.4298: real time    2.4302
     EDDAV:  cpu time   57.3812: real time   58.1504
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1260: real time    0.1260
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.2571: real time   61.0275

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1165566E-04  (-0.6832233E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834464 magnetization       0.0001889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19179742
  -exchange      EXHF   =      2657.78835631
  -V(xc)+E(xc)   XCENC  =      3214.39393607
  PAW double counting   =    104490.44919948  -103529.86486238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15318771
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25999379 eV

  energy without entropy =    -1175.25999379  energy(sigma->0) =    -1175.25999379
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3199
    SETDIJ:  cpu time    2.4281: real time    2.4304
     EDDAV:  cpu time   55.7010: real time   56.1328
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1205
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   58.5710: real time   59.0058

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.1129917E-04  (-0.6297266E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834408 magnetization       0.0002004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19178649
  -exchange      EXHF   =      2657.78832757
  -V(xc)+E(xc)   XCENC  =      3214.39393336
  PAW double counting   =    104490.44773659  -103529.86342696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15315103
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26000509 eV

  energy without entropy =    -1175.26000509  energy(sigma->0) =    -1175.26000509
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3254
    SETDIJ:  cpu time    2.4295: real time    2.4302
     EDDAV:  cpu time   57.3003: real time   57.9155
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1188
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.1758: real time   60.7925

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1091709E-04  (-0.6133942E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834447 magnetization       0.0002120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19163191
  -exchange      EXHF   =      2657.78833307
  -V(xc)+E(xc)   XCENC  =      3214.39393010
  PAW double counting   =    104490.44847559  -103529.86415272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15333201
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26001600 eV

  energy without entropy =    -1175.26001600  energy(sigma->0) =    -1175.26001600
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time    0.3258: real time    0.3271
    SETDIJ:  cpu time    2.4353: real time    2.4450
     EDDAV:  cpu time   56.6163: real time   57.2542
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1255
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   59.5047: real time   60.1543

 eigenvalue-minimisations  :  1336
 total energy-change (2. order) :-0.1059216E-04  (-0.6482887E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834398 magnetization       0.0002215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19164564
  -exchange      EXHF   =      2657.78831659
  -V(xc)+E(xc)   XCENC  =      3214.39392917
  PAW double counting   =    104490.44683458  -103529.86253445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15328873
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26002660 eV

  energy without entropy =    -1175.26002660  energy(sigma->0) =    -1175.26002660
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3244
    SETDIJ:  cpu time    2.4463: real time    2.4622
     EDDAV:  cpu time   56.0192: real time   56.9104
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1196
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   58.9077: real time   59.8189

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1027714E-04  (-0.5993009E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834452 magnetization       0.0002305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19153015
  -exchange      EXHF   =      2657.78832303
  -V(xc)+E(xc)   XCENC  =      3214.39392796
  PAW double counting   =    104490.44765820  -103529.86334548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15343231
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26003687 eV

  energy without entropy =    -1175.26003687  energy(sigma->0) =    -1175.26003687
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3184
    SETDIJ:  cpu time    2.4294: real time    2.4299
     EDDAV:  cpu time   56.8056: real time   57.3221
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.5539: real time   60.0714

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.9951924E-05  (-0.5758851E-06)
 number of electron     852.0000054 magnetization      -0.0000002
 augmentation part      163.9834452 magnetization       0.0002305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57948.49876101
  -Hartree energ DENC   =    -26061.19156322
  -exchange      EXHF   =      2657.78831152
  -V(xc)+E(xc)   XCENC  =      3214.39392894
  PAW double counting   =    104490.44577092  -103529.86149608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.15336079
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.26004683 eV

  energy without entropy =    -1175.26004683  energy(sigma->0) =    -1175.26004683
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1599       2 -72.0027       3 -71.9932       4 -72.4938       5 -72.4978
       6 -72.0041       7 -72.4401       8 -72.4406       9 -72.0371      10 -72.0582
      11 -72.3244      12 -72.5033      13 -72.4015      14 -72.4586      15 -72.4086
      16 -72.3821      17 -72.4012      18 -72.5288      19 -72.4416      20 -72.4770
      21 -72.4776      22 -72.3992      23 -72.4982      24 -72.4118      25 -72.3137
      26 -72.4363      27 -72.0224      28 -72.3912      29 -72.4420      30 -72.5346
      31 -72.4368      32 -72.5236      33 -72.0186      34 -72.3142      35 -72.4640
      36 -63.8580      37 -64.1243      38 -64.1275      39 -64.1574      40 -64.1265
      41 -64.2147      42 -64.0828      43 -64.0912      44 -64.0419      45 -69.2137
      46 -64.0446      47 -64.6259      48 -64.1057      49 -64.2077      50 -64.2341
      51 -64.1650      52 -64.0641      53 -64.1127      54 -63.7196      55 -64.0061
      56 -64.0704      57 -64.0924      58 -64.0936      59 -64.2397      60 -64.1011
      61 -64.1000      62 -64.1448      63 -69.2577      64 -64.1805      65 -64.2481
      66 -64.6568      67 -64.0279      68 -64.2156      69 -63.8365      70 -64.0573
      71 -64.0391      72 -64.2468      73 -64.1638      74 -64.1207      75 -64.2490
      76 -64.1733      77 -64.0583      78 -64.1483      79 -63.9526      80 -63.9884
      81 -64.5403      82 -64.3033      83 -64.2375      84 -64.1671      85 -64.2063
      86 -64.1804      87 -63.9200      88 -64.0131      89 -64.1017      90 -64.2163
      91 -64.0555      92 -64.0539      93 -64.1929      94 -64.0605      95 -64.1152
      96 -64.1681      97 -63.9608      98 -64.0811      99 -64.4617     100 -63.9518
     101 -64.2525     102 -64.2647     103 -64.1031     104 -64.0888     105 -64.3341
     106 -64.0282     107 -64.1157
 
 
 
 E-fermi :   2.4882     XC(G=0):  -8.7408     alpha+bet :-12.3988

 Fermi energy:         2.4882355002

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5087      1.00000
      2     -58.5064      1.00000
      3     -58.4894      1.00000
      4     -58.4714      1.00000
      5     -58.4622      1.00000
      6     -58.4573      1.00000
      7     -58.4532      1.00000
      8     -58.4451      1.00000
      9     -58.4433      1.00000
     10     -58.4257      1.00000
     11     -58.4159      1.00000
     12     -58.4118      1.00000
     13     -58.4090      1.00000
     14     -58.4056      1.00000
     15     -58.4029      1.00000
     16     -58.3963      1.00000
     17     -58.3901      1.00000
     18     -58.3892      1.00000
     19     -58.3753      1.00000
     20     -58.3713      1.00000
     21     -58.3602      1.00000
     22     -58.3584      1.00000
     23     -58.3574      1.00000
     24     -58.3390      1.00000
     25     -58.3123      1.00000
     26     -58.2846      1.00000
     27     -58.2652      1.00000
     28     -58.1551      1.00000
     29     -58.0800      1.00000
     30     -58.0689      1.00000
     31     -58.0616      1.00000
     32     -58.0539      1.00000
     33     -58.0412      1.00000
     34     -58.0219      1.00000
     35     -57.9943      1.00000
     36     -33.3106      1.00000
     37     -33.2922      1.00000
     38     -33.2813      1.00000
     39     -33.2657      1.00000
     40     -33.2506      1.00000
     41     -33.2459      1.00000
     42     -33.2382      1.00000
     43     -33.2200      1.00000
     44     -33.2133      1.00000
     45     -33.2111      1.00000
     46     -33.2078      1.00000
     47     -33.1969      1.00000
     48     -33.1901      1.00000
     49     -33.1821      1.00000
     50     -33.1731      1.00000
     51     -33.1696      1.00000
     52     -33.1657      1.00000
     53     -33.1568      1.00000
     54     -33.1429      1.00000
     55     -33.1386      1.00000
     56     -33.1296      1.00000
     57     -33.1259      1.00000
     58     -33.1142      1.00000
     59     -33.1106      1.00000
     60     -33.1062      1.00000
     61     -33.1038      1.00000
     62     -33.0879      1.00000
     63     -33.0848      1.00000
     64     -33.0839      1.00000
     65     -33.0800      1.00000
     66     -33.0723      1.00000
     67     -33.0709      1.00000
     68     -33.0647      1.00000
     69     -33.0587      1.00000
     70     -33.0557      1.00000
     71     -33.0521      1.00000
     72     -33.0432      1.00000
     73     -33.0407      1.00000
     74     -33.0325      1.00000
     75     -33.0299      1.00000
     76     -33.0290      1.00000
     77     -33.0271      1.00000
     78     -33.0195      1.00000
     79     -33.0157      1.00000
     80     -33.0110      1.00000
     81     -33.0099      1.00000
     82     -33.0030      1.00000
     83     -33.0009      1.00000
     84     -32.9971      1.00000
     85     -32.9914      1.00000
     86     -32.9873      1.00000
     87     -32.9821      1.00000
     88     -32.9789      1.00000
     89     -32.9739      1.00000
     90     -32.9658      1.00000
     91     -32.9626      1.00000
     92     -32.9526      1.00000
     93     -32.9505      1.00000
     94     -32.9491      1.00000
     95     -32.9437      1.00000
     96     -32.9374      1.00000
     97     -32.9365      1.00000
     98     -32.9284      1.00000
     99     -32.9191      1.00000
    100     -32.9117      1.00000
    101     -32.9054      1.00000
    102     -32.9038      1.00000
    103     -32.9008      1.00000
    104     -32.8983      1.00000
    105     -32.8909      1.00000
    106     -32.8871      1.00000
    107     -32.8800      1.00000
    108     -32.8775      1.00000
    109     -32.8740      1.00000
    110     -32.8649      1.00000
    111     -32.8615      1.00000
    112     -32.8587      1.00000
    113     -32.8551      1.00000
    114     -32.8471      1.00000
    115     -32.8443      1.00000
    116     -32.8390      1.00000
    117     -32.8276      1.00000
    118     -32.8256      1.00000
    119     -32.8212      1.00000
    120     -32.8026      1.00000
    121     -32.7989      1.00000
    122     -32.7716      1.00000
    123     -32.7549      1.00000
    124     -32.7384      1.00000
    125     -32.7331      1.00000
    126     -32.7170      1.00000
    127     -32.7007      1.00000
    128     -32.6823      1.00000
    129     -32.6722      1.00000
    130     -32.6686      1.00000
    131     -32.6410      1.00000
    132     -32.6374      1.00000
    133     -32.6336      1.00000
    134     -32.6173      1.00000
    135     -32.6136      1.00000
    136     -32.6090      1.00000
    137     -32.6031      1.00000
    138     -32.5908      1.00000
    139     -32.5861      1.00000
    140     -32.5068      1.00000
    141     -26.2276      1.00000
    142     -17.1621      1.00000
    143     -16.8244      1.00000
    144     -16.7833      1.00000
    145     -16.7579      1.00000
    146     -16.7083      1.00000
    147     -16.5859      1.00000
    148     -16.5615      1.00000
    149     -16.5058      1.00000
    150     -16.4838      1.00000
    151     -16.4502      1.00000
    152     -16.4133      1.00000
    153     -16.2845      1.00000
    154     -16.2409      1.00000
    155     -16.2157      1.00000
    156     -16.1371      1.00000
    157     -16.0887      1.00000
    158     -16.0729      1.00000
    159     -16.0038      1.00000
    160     -15.9852      1.00000
    161     -15.9633      1.00000
    162     -15.9597      1.00000
    163     -15.9441      1.00000
    164     -15.9353      1.00000
    165     -15.9227      1.00000
    166     -15.8924      1.00000
    167     -15.8774      1.00000
    168     -15.8709      1.00000
    169     -15.8592      1.00000
    170     -15.8410      1.00000
    171     -15.8277      1.00000
    172     -15.8169      1.00000
    173     -15.8144      1.00000
    174     -15.7986      1.00000
    175     -15.7887      1.00000
    176     -15.7796      1.00000
    177     -15.7533      1.00000
    178     -15.7239      1.00000
    179     -15.6933      1.00000
    180     -15.6806      1.00000
    181     -15.6688      1.00000
    182     -15.6595      1.00000
    183     -15.6265      1.00000
    184     -15.6231      1.00000
    185     -15.6038      1.00000
    186     -15.5884      1.00000
    187     -15.5683      1.00000
    188     -15.5555      1.00000
    189     -15.5446      1.00000
    190     -15.5351      1.00000
    191     -15.5190      1.00000
    192     -15.5144      1.00000
    193     -15.5025      1.00000
    194     -15.4868      1.00000
    195     -15.4699      1.00000
    196     -15.4605      1.00000
    197     -15.4430      1.00000
    198     -15.4268      1.00000
    199     -15.4237      1.00000
    200     -15.4164      1.00000
    201     -15.3979      1.00000
    202     -15.3790      1.00000
    203     -15.3699      1.00000
    204     -15.3318      1.00000
    205     -15.3299      1.00000
    206     -15.2911      1.00000
    207     -15.2632      1.00000
    208     -15.2126      1.00000
    209     -15.1098      1.00000
    210     -15.0390      1.00000
    211     -14.8909      1.00000
    212     -13.9250      1.00000
    213      -6.5881      1.00000
    214      -6.3188      1.00000
    215      -4.3818      1.00000
    216      -3.0981      1.00000
    217      -3.0556      1.00000
    218      -2.9994      1.00000
    219      -2.9974      1.00000
    220      -2.9888      1.00000
    221      -2.9574      1.00000
    222      -2.9509      1.00000
    223      -2.9232      1.00000
    224      -2.9138      1.00000
    225      -2.8964      1.00000
    226      -2.8795      1.00000
    227      -2.8602      1.00000
    228      -2.8398      1.00000
    229      -2.8121      1.00000
    230      -2.7988      1.00000
    231      -2.7768      1.00000
    232      -2.7366      1.00000
    233      -2.7261      1.00000
    234      -2.6971      1.00000
    235      -2.6117      1.00000
    236      -2.5478      1.00000
    237      -2.5048      1.00000
    238      -2.4552      1.00000
    239      -2.3898      1.00000
    240      -2.3651      1.00000
    241      -2.3235      1.00000
    242      -2.3086      1.00000
    243      -2.2756      1.00000
    244      -2.1970      1.00000
    245      -2.1612      1.00000
    246      -2.1314      1.00000
    247      -2.1000      1.00000
    248      -2.0321      1.00000
    249      -2.0212      1.00000
    250      -2.0081      1.00000
    251      -1.9616      1.00000
    252      -1.9477      1.00000
    253      -1.9385      1.00000
    254      -1.9251      1.00000
    255      -1.9217      1.00000
    256      -1.9058      1.00000
    257      -1.8955      1.00000
    258      -1.8645      1.00000
    259      -1.8555      1.00000
    260      -1.8389      1.00000
    261      -1.8293      1.00000
    262      -1.8027      1.00000
    263      -1.7802      1.00000
    264      -1.7598      1.00000
    265      -1.7368      1.00000
    266      -1.7301      1.00000
    267      -1.7192      1.00000
    268      -1.7035      1.00000
    269      -1.6988      1.00000
    270      -1.6671      1.00000
    271      -1.6491      1.00000
    272      -1.6273      1.00000
    273      -1.6125      1.00000
    274      -1.5892      1.00000
    275      -1.5549      1.00000
    276      -1.5416      1.00000
    277      -1.5291      1.00000
    278      -1.4910      1.00000
    279      -1.4686      1.00000
    280      -1.4417      1.00000
    281      -1.4033      1.00000
    282      -1.3453      1.00000
    283      -1.3384      1.00000
    284      -1.3248      1.00000
    285      -1.2845      1.00000
    286      -1.2673      1.00000
    287      -1.2606      1.00000
    288      -1.2108      1.00000
    289      -1.1987      1.00000
    290      -1.1914      1.00000
    291      -1.1854      1.00000
    292      -1.1752      1.00000
    293      -1.1593      1.00000
    294      -1.1396      1.00000
    295      -1.1262      1.00000
    296      -1.1179      1.00000
    297      -1.1075      1.00000
    298      -1.0907      1.00000
    299      -1.0829      1.00000
    300      -1.0763      1.00000
    301      -1.0658      1.00000
    302      -1.0514      1.00000
    303      -1.0406      1.00000
    304      -1.0332      1.00000
    305      -1.0221      1.00000
    306      -0.9901      1.00000
    307      -0.9792      1.00000
    308      -0.9691      1.00000
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    564      10.1118      0.00000
    565      10.1331      0.00000
    566      10.2122      0.00000
    567      10.2383      0.00000
    568      10.2428      0.00000
 Fermi energy:         2.4882355002

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5086      1.00000
      2     -58.5057      1.00000
      3     -58.4893      1.00000
      4     -58.4712      1.00000
      5     -58.4622      1.00000
      6     -58.4574      1.00000
      7     -58.4532      1.00000
      8     -58.4451      1.00000
      9     -58.4433      1.00000
     10     -58.4256      1.00000
     11     -58.4161      1.00000
     12     -58.4119      1.00000
     13     -58.4093      1.00000
     14     -58.4056      1.00000
     15     -58.4029      1.00000
     16     -58.3963      1.00000
     17     -58.3901      1.00000
     18     -58.3890      1.00000
     19     -58.3753      1.00000
     20     -58.3712      1.00000
     21     -58.3602      1.00000
     22     -58.3584      1.00000
     23     -58.3574      1.00000
     24     -58.3391      1.00000
     25     -58.3130      1.00000
     26     -58.2846      1.00000
     27     -58.2651      1.00000
     28     -58.1528      1.00000
     29     -58.0826      1.00000
     30     -58.0621      1.00000
     31     -58.0617      1.00000
     32     -58.0541      1.00000
     33     -58.0463      1.00000
     34     -58.0218      1.00000
     35     -57.9925      1.00000
     36     -33.3106      1.00000
     37     -33.2923      1.00000
     38     -33.2812      1.00000
     39     -33.2656      1.00000
     40     -33.2506      1.00000
     41     -33.2460      1.00000
     42     -33.2381      1.00000
     43     -33.2197      1.00000
     44     -33.2132      1.00000
     45     -33.2108      1.00000
     46     -33.2078      1.00000
     47     -33.1968      1.00000
     48     -33.1901      1.00000
     49     -33.1821      1.00000
     50     -33.1730      1.00000
     51     -33.1696      1.00000
     52     -33.1657      1.00000
     53     -33.1567      1.00000
     54     -33.1428      1.00000
     55     -33.1379      1.00000
     56     -33.1294      1.00000
     57     -33.1257      1.00000
     58     -33.1139      1.00000
     59     -33.1106      1.00000
     60     -33.1062      1.00000
     61     -33.1037      1.00000
     62     -33.0878      1.00000
     63     -33.0848      1.00000
     64     -33.0839      1.00000
     65     -33.0800      1.00000
     66     -33.0723      1.00000
     67     -33.0708      1.00000
     68     -33.0646      1.00000
     69     -33.0586      1.00000
     70     -33.0556      1.00000
     71     -33.0521      1.00000
     72     -33.0430      1.00000
     73     -33.0407      1.00000
     74     -33.0324      1.00000
     75     -33.0299      1.00000
     76     -33.0291      1.00000
     77     -33.0271      1.00000
     78     -33.0195      1.00000
     79     -33.0157      1.00000
     80     -33.0110      1.00000
     81     -33.0099      1.00000
     82     -33.0030      1.00000
     83     -33.0008      1.00000
     84     -32.9970      1.00000
     85     -32.9915      1.00000
     86     -32.9873      1.00000
     87     -32.9822      1.00000
     88     -32.9788      1.00000
     89     -32.9738      1.00000
     90     -32.9658      1.00000
     91     -32.9626      1.00000
     92     -32.9526      1.00000
     93     -32.9504      1.00000
     94     -32.9490      1.00000
     95     -32.9437      1.00000
     96     -32.9374      1.00000
     97     -32.9365      1.00000
     98     -32.9286      1.00000
     99     -32.9188      1.00000
    100     -32.9116      1.00000
    101     -32.9056      1.00000
    102     -32.9038      1.00000
    103     -32.9007      1.00000
    104     -32.8983      1.00000
    105     -32.8908      1.00000
    106     -32.8870      1.00000
    107     -32.8801      1.00000
    108     -32.8774      1.00000
    109     -32.8740      1.00000
    110     -32.8648      1.00000
    111     -32.8615      1.00000
    112     -32.8586      1.00000
    113     -32.8552      1.00000
    114     -32.8472      1.00000
    115     -32.8443      1.00000
    116     -32.8390      1.00000
    117     -32.8278      1.00000
    118     -32.8229      1.00000
    119     -32.8218      1.00000
    120     -32.8011      1.00000
    121     -32.7980      1.00000
    122     -32.7716      1.00000
    123     -32.7570      1.00000
    124     -32.7340      1.00000
    125     -32.7323      1.00000
    126     -32.7170      1.00000
    127     -32.7011      1.00000
    128     -32.6811      1.00000
    129     -32.6732      1.00000
    130     -32.6675      1.00000
    131     -32.6443      1.00000
    132     -32.6365      1.00000
    133     -32.6332      1.00000
    134     -32.6175      1.00000
    135     -32.6158      1.00000
    136     -32.6114      1.00000
    137     -32.6038      1.00000
    138     -32.5894      1.00000
    139     -32.5832      1.00000
    140     -32.5060      1.00000
    141     -26.2251      1.00000
    142     -17.1619      1.00000
    143     -16.8241      1.00000
    144     -16.7831      1.00000
    145     -16.7580      1.00000
    146     -16.7077      1.00000
    147     -16.5865      1.00000
    148     -16.5607      1.00000
    149     -16.5053      1.00000
    150     -16.4843      1.00000
    151     -16.4501      1.00000
    152     -16.4124      1.00000
    153     -16.2844      1.00000
    154     -16.2403      1.00000
    155     -16.2158      1.00000
    156     -16.1370      1.00000
    157     -16.0880      1.00000
    158     -16.0731      1.00000
    159     -16.0033      1.00000
    160     -15.9853      1.00000
    161     -15.9624      1.00000
    162     -15.9597      1.00000
    163     -15.9446      1.00000
    164     -15.9337      1.00000
    165     -15.9215      1.00000
    166     -15.8922      1.00000
    167     -15.8759      1.00000
    168     -15.8712      1.00000
    169     -15.8605      1.00000
    170     -15.8405      1.00000
    171     -15.8280      1.00000
    172     -15.8170      1.00000
    173     -15.8134      1.00000
    174     -15.7991      1.00000
    175     -15.7889      1.00000
    176     -15.7784      1.00000
    177     -15.7533      1.00000
    178     -15.7238      1.00000
    179     -15.6936      1.00000
    180     -15.6805      1.00000
    181     -15.6683      1.00000
    182     -15.6597      1.00000
    183     -15.6249      1.00000
    184     -15.6230      1.00000
    185     -15.6026      1.00000
    186     -15.5893      1.00000
    187     -15.5685      1.00000
    188     -15.5552      1.00000
    189     -15.5455      1.00000
    190     -15.5350      1.00000
    191     -15.5189      1.00000
    192     -15.5146      1.00000
    193     -15.5018      1.00000
    194     -15.4871      1.00000
    195     -15.4698      1.00000
    196     -15.4599      1.00000
    197     -15.4416      1.00000
    198     -15.4254      1.00000
    199     -15.4240      1.00000
    200     -15.4167      1.00000
    201     -15.3971      1.00000
    202     -15.3780      1.00000
    203     -15.3678      1.00000
    204     -15.3316      1.00000
    205     -15.3204      1.00000
    206     -15.2913      1.00000
    207     -15.2637      1.00000
    208     -15.1963      1.00000
    209     -15.0745      1.00000
    210     -15.0589      1.00000
    211     -14.9595      1.00000
    212     -13.9206      1.00000
    213      -6.5202      1.00000
    214      -6.3652      1.00000
    215      -4.3977      1.00000
    216      -3.0946      1.00000
    217      -3.0558      1.00000
    218      -3.0017      1.00000
    219      -2.9969      1.00000
    220      -2.9883      1.00000
    221      -2.9572      1.00000
    222      -2.9520      1.00000
    223      -2.9224      1.00000
    224      -2.9137      1.00000
    225      -2.8964      1.00000
    226      -2.8792      1.00000
    227      -2.8595      1.00000
    228      -2.8399      1.00000
    229      -2.8117      1.00000
    230      -2.7988      1.00000
    231      -2.7769      1.00000
    232      -2.7372      1.00000
    233      -2.7255      1.00000
    234      -2.6977      1.00000
    235      -2.6117      1.00000
    236      -2.5490      1.00000
    237      -2.5024      1.00000
    238      -2.4557      1.00000
    239      -2.3880      1.00000
    240      -2.3661      1.00000
    241      -2.3226      1.00000
    242      -2.3099      1.00000
    243      -2.2756      1.00000
    244      -2.1985      1.00000
    245      -2.1580      1.00000
    246      -2.1291      1.00000
    247      -2.1011      1.00000
    248      -2.0314      1.00000
    249      -2.0212      1.00000
    250      -2.0074      1.00000
    251      -1.9628      1.00000
    252      -1.9480      1.00000
    253      -1.9364      1.00000
    254      -1.9241      1.00000
    255      -1.9232      1.00000
    256      -1.9042      1.00000
    257      -1.8938      1.00000
    258      -1.8652      1.00000
    259      -1.8557      1.00000
    260      -1.8379      1.00000
    261      -1.8289      1.00000
    262      -1.8029      1.00000
    263      -1.7802      1.00000
    264      -1.7594      1.00000
    265      -1.7350      1.00000
    266      -1.7305      1.00000
    267      -1.7174      1.00000
    268      -1.7025      1.00000
    269      -1.6997      1.00000
    270      -1.6687      1.00000
    271      -1.6490      1.00000
    272      -1.6245      1.00000
    273      -1.6129      1.00000
    274      -1.5929      1.00000
    275      -1.5547      1.00000
    276      -1.5418      1.00000
    277      -1.5298      1.00000
    278      -1.4906      1.00000
    279      -1.4688      1.00000
    280      -1.4400      1.00000
    281      -1.4028      1.00000
    282      -1.3466      1.00000
    283      -1.3371      1.00000
    284      -1.3219      1.00000
    285      -1.2859      1.00000
    286      -1.2681      1.00000
    287      -1.2616      1.00000
    288      -1.2115      1.00000
    289      -1.1992      1.00000
    290      -1.1906      1.00000
    291      -1.1854      1.00000
    292      -1.1735      1.00000
    293      -1.1587      1.00000
    294      -1.1447      1.00000
    295      -1.1282      1.00000
    296      -1.1193      1.00000
    297      -1.1091      1.00000
    298      -1.0911      1.00000
    299      -1.0790      1.00000
    300      -1.0760      1.00000
    301      -1.0651      1.00000
    302      -1.0523      1.00000
    303      -1.0404      1.00000
    304      -1.0286      1.00000
    305      -1.0208      1.00000
    306      -0.9894      1.00000
    307      -0.9773      1.00000
    308      -0.9690      1.00000
    309      -0.9629      1.00000
    310      -0.9368      1.00000
    311      -0.9307      1.00000
    312      -0.9147      1.00000
    313      -0.9109      1.00000
    314      -0.8832      1.00000
    315      -0.8746      1.00000
    316      -0.8503      1.00000
    317      -0.7967      1.00000
    318      -0.7681      1.00000
    319      -0.7545      1.00000
    320      -0.7431      1.00000
    321      -0.7372      1.00000
    322      -0.6984      1.00000
    323      -0.6363      1.00000
    324      -0.5942      1.00000
    325      -0.5305      1.00000
    326      -0.4789      1.00000
    327      -0.4493      1.00000
    328      -0.3840      1.00000
    329      -0.2707      1.00000
    330      -0.2351      1.00000
    331      -0.2111      1.00000
    332      -0.1829      1.00000
    333      -0.1487      1.00000
    334      -0.1401      1.00000
    335      -0.1273      1.00000
    336      -0.1240      1.00000
    337      -0.1170      1.00000
    338      -0.0973      1.00000
    339      -0.0687      1.00000
    340      -0.0464      1.00000
    341      -0.0281      1.00000
    342      -0.0110      1.00000
    343      -0.0083      1.00000
    344       0.0084      1.00000
    345       0.0606      1.00000
    346       0.0758      1.00000
    347       0.1307      1.00000
    348       0.1497      1.00000
    349       0.1899      1.00000
    350       0.2799      1.00000
    351       0.3380      1.00000
    352       0.3745      1.00000
    353       0.3812      1.00000
    354       0.4125      1.00000
    355       0.4263      1.00000
    356       0.4591      1.00000
    357       0.4683      1.00000
    358       0.5004      1.00000
    359       0.5126      1.00000
    360       0.5147      1.00000
    361       0.5283      1.00000
    362       0.5501      1.00000
    363       0.5810      1.00000
    364       0.6068      1.00000
    365       0.6093      1.00000
    366       0.6519      1.00000
    367       0.6881      1.00000
    368       0.7062      1.00000
    369       0.7355      1.00000
    370       0.7586      1.00000
    371       0.7763      1.00000
    372       0.7881      1.00000
    373       0.8407      1.00000
    374       0.8807      1.00000
    375       0.9219      1.00000
    376       0.9411      1.00000
    377       0.9704      1.00000
    378       1.0316      1.00000
    379       1.0727      1.00000
    380       1.0965      1.00000
    381       1.1049      1.00000
    382       1.1424      1.00000
    383       1.1823      1.00000
    384       1.2040      1.00000
    385       1.2080      1.00000
    386       1.2539      1.00000
    387       1.2686      1.00000
    388       1.2981      1.00000
    389       1.3179      1.00000
    390       1.3191      1.00000
    391       1.3280      1.00000
    392       1.3360      1.00000
    393       1.3574      1.00000
    394       1.3703      1.00000
    395       1.3785      1.00000
    396       1.4021      1.00000
    397       1.4076      1.00000
    398       1.4299      1.00000
    399       1.4353      1.00000
    400       1.4456      1.00000
    401       1.4596      1.00000
    402       1.4663      1.00000
    403       1.4726      1.00000
    404       1.5217      1.00000
    405       1.5370      1.00000
    406       1.5499      1.00000
    407       1.5734      1.00000
    408       1.6297      1.00000
    409       1.6493      1.00000
    410       1.6902      1.00000
    411       1.7100      1.00000
    412       1.7233      1.00000
    413       1.7949      1.00000
    414       1.8550      1.00000
    415       1.9288      1.00000
    416       1.9507      1.00000
    417       1.9721      1.00000
    418       1.9867      1.00000
    419       1.9901      1.00000
    420       2.0118      1.00000
    421       2.0374      1.00000
    422       2.0538      1.00000
    423       2.1030      1.00000
    424       2.1555      1.00000
    425       2.1773      1.00000
    426       2.2235      1.00000
    427       4.3345      0.00000
    428       6.0409      0.00000
    429       6.3814      0.00000
    430       6.4683      0.00000
    431       6.7862      0.00000
    432       6.8830      0.00000
    433       6.9133      0.00000
    434       6.9430      0.00000
    435       6.9492      0.00000
    436       6.9557      0.00000
    437       6.9766      0.00000
    438       6.9823      0.00000
    439       6.9968      0.00000
    440       7.0283      0.00000
    441       7.0659      0.00000
    442       7.0773      0.00000
    443       7.0980      0.00000
    444       7.1099      0.00000
    445       7.1220      0.00000
    446       7.1250      0.00000
    447       7.1329      0.00000
    448       7.1478      0.00000
    449       7.1513      0.00000
    450       7.1860      0.00000
    451       7.1892      0.00000
    452       7.2111      0.00000
    453       7.2247      0.00000
    454       7.2575      0.00000
    455       7.2687      0.00000
    456       7.2793      0.00000
    457       7.2847      0.00000
    458       7.2921      0.00000
    459       7.3070      0.00000
    460       7.3234      0.00000
    461       7.3334      0.00000
    462       7.3645      0.00000
    463       7.3762      0.00000
    464       7.3876      0.00000
    465       7.4032      0.00000
    466       7.4292      0.00000
    467       7.4412      0.00000
    468       7.4552      0.00000
    469       7.4663      0.00000
    470       7.4927      0.00000
    471       7.5047      0.00000
    472       7.5205      0.00000
    473       7.5299      0.00000
    474       7.5390      0.00000
    475       7.5513      0.00000
    476       7.5664      0.00000
    477       7.5999      0.00000
    478       7.6161      0.00000
    479       7.6212      0.00000
    480       7.6270      0.00000
    481       7.6430      0.00000
    482       7.6576      0.00000
    483       7.6894      0.00000
    484       7.7097      0.00000
    485       7.7190      0.00000
    486       7.7239      0.00000
    487       7.7417      0.00000
    488       7.7996      0.00000
    489       7.8150      0.00000
    490       7.8634      0.00000
    491       7.8765      0.00000
    492       7.8991      0.00000
    493       7.9061      0.00000
    494       7.9416      0.00000
    495       7.9565      0.00000
    496       7.9710      0.00000
    497       7.9788      0.00000
    498       8.0059      0.00000
    499       8.0176      0.00000
    500       8.0272      0.00000
    501       8.0639      0.00000
    502       8.0777      0.00000
    503       8.0870      0.00000
    504       8.1354      0.00000
    505       8.1879      0.00000
    506       8.2378      0.00000
    507       8.2543      0.00000
    508       8.3159      0.00000
    509       8.3259      0.00000
    510       8.3294      0.00000
    511       8.3543      0.00000
    512       8.3796      0.00000
    513       8.4015      0.00000
    514       8.4255      0.00000
    515       8.4386      0.00000
    516       8.4559      0.00000
    517       8.4594      0.00000
    518       8.4962      0.00000
    519       8.5007      0.00000
    520       8.5308      0.00000
    521       8.5563      0.00000
    522       8.6133      0.00000
    523       8.6203      0.00000
    524       8.6475      0.00000
    525       8.6810      0.00000
    526       8.7181      0.00000
    527       8.7725      0.00000
    528       8.8270      0.00000
    529       8.8540      0.00000
    530       8.8752      0.00000
    531       8.9231      0.00000
    532       8.9622      0.00000
    533       8.9967      0.00000
    534       9.0409      0.00000
    535       9.0866      0.00000
    536       9.1283      0.00000
    537       9.1731      0.00000
    538       9.1917      0.00000
    539       9.2125      0.00000
    540       9.2291      0.00000
    541       9.2679      0.00000
    542       9.2841      0.00000
    543       9.2953      0.00000
    544       9.3602      0.00000
    545       9.4064      0.00000
    546       9.5388      0.00000
    547       9.5896      0.00000
    548       9.6924      0.00000
    549       9.7171      0.00000
    550       9.7751      0.00000
    551       9.8068      0.00000
    552       9.8509      0.00000
    553       9.8616      0.00000
    554       9.8910      0.00000
    555       9.9063      0.00000
    556       9.9360      0.00000
    557       9.9555      0.00000
    558       9.9767      0.00000
    559      10.0043      0.00000
    560      10.0444      0.00000
    561      10.0619      0.00000
    562      10.0918      0.00000
    563      10.1047      0.00000
    564      10.1130      0.00000
    565      10.1315      0.00000
    566      10.2120      0.00000
    567      10.2437      0.00000
    568      10.2491      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.166   0.017   0.005  -0.003  -0.023  -0.008   0.003
-19.166   7.135   0.012   0.004  -0.001   0.002   0.000  -0.000
  0.017   0.012 -23.167   0.036   0.002   7.551  -0.026  -0.002
  0.005   0.004   0.036 -23.186  -0.001  -0.026   7.565   0.001
 -0.003  -0.001   0.002  -0.001 -23.195  -0.002   0.001   7.572
 -0.023   0.002   7.551  -0.026  -0.002   6.391   0.010   0.001
 -0.008   0.000  -0.026   7.565   0.001   0.010   6.383  -0.000
  0.003  -0.000  -0.002   0.001   7.572   0.001  -0.000   6.377
  0.001   0.001  -0.001   0.001   0.010   0.001  -0.000  -0.010
  0.017   0.016   0.023   0.014   0.001  -0.010  -0.012  -0.000
  0.000  -0.003  -0.017   0.005   0.001   0.010  -0.004  -0.001
 -0.001  -0.000   0.001  -0.002  -0.004  -0.000   0.001  -0.002
 -0.007  -0.005  -0.035  -0.013  -0.003   0.019   0.004   0.002
  0.001   0.001  -0.001   0.001   0.013   0.001  -0.000  -0.012
  0.022   0.019   0.027   0.018   0.001  -0.012  -0.015  -0.000
  0.000  -0.004  -0.021   0.006   0.001   0.012  -0.005  -0.001
 -0.001  -0.001   0.001  -0.003  -0.005  -0.000   0.002  -0.002
 -0.009  -0.006  -0.042  -0.016  -0.004   0.024   0.005   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.165   0.018   0.006  -0.002  -0.024  -0.008   0.003
-19.165   7.134   0.012   0.004  -0.001   0.002   0.001  -0.000
  0.018   0.012 -23.165   0.037   0.003   7.550  -0.026  -0.002
  0.006   0.004   0.037 -23.184  -0.001  -0.026   7.564   0.001
 -0.002  -0.001   0.003  -0.001 -23.194  -0.002   0.001   7.572
 -0.024   0.002   7.550  -0.026  -0.002   6.392   0.010   0.001
 -0.008   0.001  -0.026   7.564   0.001   0.010   6.383  -0.000
  0.003  -0.000  -0.002   0.001   7.572   0.001  -0.000   6.377
  0.001   0.001  -0.001   0.001   0.010   0.001  -0.000  -0.010
  0.018   0.016   0.023   0.015   0.001  -0.010  -0.012  -0.000
  0.000  -0.003  -0.018   0.005   0.001   0.010  -0.004  -0.001
 -0.001  -0.000   0.001  -0.002  -0.004  -0.000   0.001  -0.002
 -0.008  -0.005  -0.035  -0.014  -0.003   0.020   0.004   0.002
  0.001   0.001  -0.001   0.001   0.013   0.001  -0.000  -0.012
  0.022   0.019   0.028   0.018   0.001  -0.013  -0.015  -0.000
  0.001  -0.004  -0.022   0.006   0.001   0.012  -0.005  -0.001
 -0.001  -0.001   0.001  -0.003  -0.005  -0.000   0.002  -0.002
 -0.010  -0.006  -0.043  -0.016  -0.004   0.024   0.005   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.136   0.000   0.000   0.000  -0.001   0.000   0.000   0.002   0.031  -0.006   0.001  -0.022  -0.002  -0.028   0.005
 -0.136   1.574  -0.006  -0.001   0.001  -0.096  -0.037  -0.004   0.038   0.467  -0.153   0.008  -0.213  -0.024  -0.297   0.104
  0.000  -0.006   1.963   0.000   0.000  -0.077   0.003   0.000  -0.005  -0.075   0.039  -0.002   0.086   0.005   0.067  -0.033
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081   0.000  -0.002   0.001  -0.002   0.001   0.060   0.001  -0.003   0.002
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.082   0.019  -0.002  -0.000   0.049   0.006  -0.019   0.001  -0.000
 -0.001  -0.096  -0.077   0.003   0.000   0.225   0.023   0.002  -0.046  -0.444   0.188  -0.003   0.411   0.030   0.287  -0.117
  0.000  -0.037   0.003  -0.081   0.000   0.023   0.204  -0.000  -0.007   0.001  -0.048  -0.005   0.293   0.004  -0.000   0.036
  0.000  -0.004   0.000   0.000  -0.082   0.002  -0.000   0.211   0.081  -0.005   0.003   0.298   0.027  -0.057   0.003  -0.002
  0.002   0.038  -0.005  -0.002   0.019  -0.046  -0.007   0.081   3.098   0.122  -0.065   0.571  -0.011  -1.857  -0.084   0.043
  0.031   0.467  -0.075   0.001  -0.002  -0.444   0.001  -0.005   0.122   4.236  -0.722   0.034  -1.260  -0.084  -2.651   0.455
 -0.006  -0.153   0.039  -0.002  -0.000   0.188  -0.048   0.003  -0.065  -0.722   8.909   0.010   0.322   0.043   0.451  -5.817
  0.001   0.008  -0.002   0.001   0.049  -0.003  -0.005   0.298   0.571   0.034   0.010   3.366  -0.094  -0.373  -0.023  -0.005
 -0.022  -0.213   0.086   0.060   0.006   0.411   0.293   0.027  -0.011  -1.260   0.322  -0.094  10.173   0.005   0.824  -0.227
 -0.002  -0.024   0.005   0.001  -0.019   0.030   0.004  -0.057  -1.857  -0.084   0.043  -0.373   0.005   1.118   0.059  -0.029
 -0.028  -0.297   0.067  -0.003   0.001   0.287  -0.000   0.003  -0.084  -2.651   0.451  -0.023   0.824   0.059   1.684  -0.296
  0.005   0.104  -0.033   0.002  -0.000  -0.117   0.036  -0.002   0.043   0.455  -5.817  -0.005  -0.227  -0.029  -0.296   3.842
 -0.001  -0.007   0.001  -0.001  -0.045   0.003   0.004  -0.199  -0.374  -0.023  -0.005  -2.128   0.064   0.247   0.015   0.003
  0.019   0.137  -0.073  -0.053  -0.005  -0.263  -0.203  -0.019   0.005   0.821  -0.228   0.063  -6.738  -0.003  -0.552   0.163
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.001   0.001  -0.003  -0.001  -0.002   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.003   0.005  -0.002   0.001  -0.004  -0.002  -0.003   0.001
  0.000   0.004  -0.000  -0.000  -0.000  -0.002  -0.001  -0.001   0.005   0.008  -0.003   0.002  -0.008  -0.003  -0.005   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.003   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.001  -0.004  -0.008   0.002  -0.002   0.005   0.002   0.004  -0.001
 -0.000  -0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.004   0.002   0.003  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.001   0.001  -0.002  -0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.233   6.321   1.685  10.240
    2        2.257   6.330   1.808  10.396
    3        2.259   6.333   1.809  10.401
    4        2.229   6.317   1.614  10.160
    5        2.231   6.321   1.628  10.180
    6        2.234   6.323   1.713  10.270
    7        2.228   6.314   1.613  10.154
    8        2.230   6.319   1.620  10.168
    9        2.254   6.331   1.778  10.363
   10        2.234   6.304   1.684  10.223
   11        2.233   6.310   1.683  10.226
   12        2.229   6.314   1.627  10.169
   13        2.231   6.320   1.630  10.182
   14        2.230   6.319   1.619  10.167
   15        2.232   6.325   1.636  10.193
   16        2.229   6.318   1.617  10.164
   17        2.230   6.320   1.621  10.171
   18        2.230   6.319   1.654  10.203
   19        2.229   6.317   1.633  10.179
   20        2.231   6.318   1.627  10.175
   21        2.234   6.328   1.634  10.196
   22        2.230   6.320   1.629  10.180
   23        2.228   6.315   1.609  10.152
   24        2.231   6.322   1.644  10.198
   25        2.229   6.318   1.615  10.161
   26        2.228   6.314   1.618  10.160
   27        2.248   6.323   1.782  10.353
   28        2.231   6.323   1.638  10.192
   29        2.233   6.328   1.637  10.198
   30        2.228   6.302   1.648  10.178
   31        2.230   6.318   1.618  10.166
   32        2.229   6.316   1.616  10.161
   33        2.237   6.330   1.662  10.229
   34        2.231   6.323   1.624  10.178
   35        2.226   6.310   1.613  10.149
   36        1.588   3.535   0.000   5.123
   37        1.581   3.539   0.000   5.120
   38        1.574   3.533   0.000   5.108
   39        1.576   3.556   0.000   5.132
   40        1.575   3.549   0.000   5.125
   41        1.577   3.554   0.000   5.131
   42        1.575   3.552   0.000   5.127
   43        1.577   3.553   0.000   5.130
   44        1.576   3.545   0.000   5.121
   45        1.615   3.306   0.000   4.922
   46        1.596   3.503   0.000   5.099
   47        1.586   3.562   0.000   5.148
   48        1.573   3.536   0.000   5.110
   49        1.575   3.558   0.000   5.134
   50        1.577   3.555   0.000   5.132
   51        1.578   3.562   0.000   5.141
   52        1.575   3.553   0.000   5.128
   53        1.575   3.548   0.000   5.123
   54        1.589   3.524   0.000   5.113
   55        1.576   3.551   0.000   5.127
   56        1.576   3.553   0.000   5.130
   57        1.573   3.520   0.000   5.093
   58        1.576   3.551   0.000   5.127
   59        1.577   3.554   0.000   5.130
   60        1.577   3.541   0.000   5.119
   61        1.576   3.548   0.000   5.124
   62        1.576   3.550   0.000   5.126
   63        1.617   3.299   0.000   4.916
   64        1.576   3.553   0.000   5.128
   65        1.575   3.550   0.000   5.124
   66        1.584   3.566   0.000   5.150
   67        1.575   3.542   0.000   5.117
   68        1.577   3.561   0.000   5.138
   69        1.597   3.499   0.000   5.096
   70        1.577   3.556   0.000   5.133
   71        1.573   3.534   0.000   5.107
   72        1.577   3.556   0.000   5.133
   73        1.578   3.555   0.000   5.133
   74        1.576   3.552   0.000   5.128
   75        1.576   3.553   0.000   5.129
   76        1.577   3.555   0.000   5.132
   77        1.576   3.545   0.000   5.121
   78        1.577   3.556   0.000   5.133
   79        1.576   3.551   0.000   5.128
   80        1.576   3.546   0.000   5.121
   81        1.580   3.564   0.000   5.144
   82        1.577   3.556   0.000   5.133
   83        1.578   3.556   0.000   5.135
   84        1.577   3.551   0.000   5.127
   85        1.577   3.558   0.000   5.134
   86        1.575   3.545   0.000   5.121
   87        1.578   3.552   0.000   5.130
   88        1.577   3.548   0.000   5.125
   89        1.576   3.546   0.000   5.122
   90        1.576   3.550   0.000   5.127
   91        1.575   3.550   0.000   5.125
   92        1.576   3.549   0.000   5.125
   93        1.577   3.556   0.000   5.132
   94        1.576   3.546   0.000   5.122
   95        1.576   3.551   0.000   5.127
   96        1.577   3.553   0.000   5.131
   97        1.575   3.548   0.000   5.123
   98        1.575   3.548   0.000   5.123
   99        1.580   3.547   0.000   5.127
  100        1.578   3.545   0.000   5.123
  101        1.576   3.556   0.000   5.132
  102        1.577   3.557   0.000   5.134
  103        1.578   3.551   0.000   5.128
  104        1.575   3.544   0.000   5.119
  105        1.579   3.570   0.000   5.149
  106        1.576   3.548   0.000   5.124
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.829 476.196  57.886 725.911



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.003
   10       -0.000   0.000  -0.005  -0.005
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.001   0.006   0.007
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.001   0.001
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.003
   34       -0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.017   0.000   0.018
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.003   0.000  -0.003
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.031   0.000   0.031
   46        0.001   0.017   0.000   0.018
   47        0.000   0.001   0.000   0.002
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.034   0.000  -0.035
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.029   0.000  -0.029
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.009
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.009   0.000  -0.009
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72       -0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.002   0.000  -0.002
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.001   0.000   0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.002   0.001
 
    CHARGE:  cpu time    0.1173: real time    0.1177
    FORLOC:  cpu time    0.0335: real time    0.0335
    FORHF :  cpu time  115.6193: real time  119.0506
    FORNL :  cpu time    0.8176: real time    0.8688
    STRESS:  cpu time    2.3988: real time    2.5355
    FORCOR:  cpu time    0.3489: real time    3.3973
    FORHAR:  cpu time    0.0434: real time    0.0440
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21659.82392-21462.20677-14826.98725   154.57189   436.69029   447.57214
  Hartree  7184.00164  7286.14096 11591.04821    58.87535   250.69798   277.55224
  E(xc)   -3311.21751 -3311.00758 -3309.71747     0.29496     0.43736     0.36325
  Local     184.84600  -100.82938-10990.26916  -192.77008  -675.84672  -714.86034
  n-local -1037.37130 -1038.94748 -1039.10766    -1.54428    -4.78629    -2.37895
  augment  2306.20567  2305.15584  2303.22417    -1.58670     1.05213     0.26313
  Kinetic 15838.00569 15831.00793 15793.62902   -18.67915    -4.45175    -7.18861
  Fock    -2680.68680 -2681.06385 -2682.75785    -0.21501    -2.00771    -1.12988
  -------------------------------------------------------------------------------------
  Total      -6.79730    -2.50710     8.30522    -1.05303     1.78530     0.19296
  in kB      -8.86971    -3.27149    10.83738    -1.37409     2.32962     0.25180
  external pressure =       -0.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.245E+02 0.102E+03 -.853E+01   0.240E+02 -.103E+03 0.826E+01   -.127E-01 -.216E+01 -.793E+00   -.948E-04 0.230E-03 0.486E-03
   0.265E+01 -.213E+03 0.170E+02   -.334E+01 0.210E+03 -.180E+02   -.222E+00 -.257E+01 -.143E+01   -.355E-03 -.732E-04 -.936E-04
   0.212E+03 0.110E+01 -.131E+02   -.209E+03 -.975E+00 0.146E+02   0.217E+01 0.345E+00 0.152E+01   0.111E-03 -.109E-03 -.205E-03
   0.193E+02 0.242E+02 0.409E+01   -.192E+02 -.246E+02 -.407E+01   -.975E-01 -.496E+00 0.120E+00   0.285E-03 -.142E-03 0.838E-04
   0.314E+02 -.498E+02 -.872E+01   -.315E+02 0.500E+02 0.848E+01   -.112E+00 -.707E+00 -.225E+00   0.342E-03 0.216E-03 -.884E-04
   -.696E+02 0.579E+01 0.610E+01   0.702E+02 -.562E+01 -.645E+01   0.274E+01 -.666E-01 0.536E+00   0.176E-03 -.103E-03 0.420E-03
   -.327E+01 0.288E+02 0.274E+01   0.347E+01 -.287E+02 -.276E+01   0.515E+00 0.953E-01 0.109E+00   -.165E-03 -.173E-03 0.105E-03
   -.478E+02 -.893E+01 0.123E-01   0.480E+02 0.897E+01 0.907E-01   -.263E+00 0.258E+00 0.326E-01   -.550E-04 0.257E-03 0.792E-04
   -.134E+01 0.204E+02 -.297E+03   0.904E+00 -.196E+02 0.294E+03   -.202E+00 0.166E+01 -.189E+01   0.292E-03 -.776E-03 -.333E-03
   -.166E+02 0.511E+02 -.125E+03   0.161E+02 -.536E+02 0.126E+03   0.185E-01 -.168E+01 0.163E+01   -.137E-03 0.473E-03 -.548E-03
   -.103E+02 -.853E+02 -.231E+02   0.102E+02 0.833E+02 0.222E+02   0.131E+00 -.232E+01 -.949E-01   -.922E-04 0.276E-03 -.189E-03
   0.824E+02 -.179E+02 -.322E+02   -.821E+02 0.181E+02 0.326E+02   0.574E+00 0.517E+00 0.448E+00   0.636E-04 0.205E-03 0.596E-04
   0.500E+02 0.131E+02 -.707E+02   -.504E+02 -.133E+02 0.701E+02   -.261E+00 0.253E+00 -.947E+00   0.369E-03 -.251E-03 -.318E-04
   0.182E+02 0.428E+01 -.252E+00   -.184E+02 -.437E+01 -.103E+00   0.141E-01 0.390E+00 0.127E+00   0.202E-03 0.106E-03 -.861E-04
   -.479E+02 -.162E+02 -.269E+02   0.479E+02 0.161E+02 0.275E+02   0.573E+00 -.712E-01 0.454E+00   -.215E-03 0.112E-03 0.504E-04
   -.136E+02 0.148E+02 -.327E+02   0.143E+02 -.147E+02 0.325E+02   0.359E+00 -.213E+00 -.480E-01   -.294E-03 -.172E-03 0.344E-04
   -.351E+02 -.138E+02 -.175E+02   0.349E+02 0.136E+02 0.172E+02   0.311E-01 -.411E+00 0.717E-01   -.119E-03 0.763E-04 -.265E-04
   0.989E+01 -.321E+02 0.130E+02   -.894E+01 0.313E+02 -.121E+02   0.671E+00 -.985E+00 0.454E+00   0.118E-03 0.258E-03 -.143E-03
   -.169E+02 0.223E+02 -.174E+02   0.161E+02 -.216E+02 0.181E+02   -.108E+01 0.238E+00 -.480E-01   0.577E-04 -.296E-03 -.537E-03
   0.261E+02 -.106E+02 -.318E+02   -.255E+02 0.107E+02 0.314E+02   0.487E+00 -.701E+00 -.585E+00   0.745E-04 0.495E-04 -.669E-04
   0.259E+02 -.122E+02 0.152E+02   -.261E+02 0.122E+02 -.151E+02   0.434E-01 -.360E+00 0.112E+00   0.871E-04 0.135E-03 -.494E-04
   0.182E+02 0.214E+02 0.178E+02   -.179E+02 -.213E+02 -.172E+02   0.194E+00 0.140E+00 0.387E+00   0.913E-04 -.185E-03 -.994E-04
   0.294E+02 -.273E+01 0.827E+01   -.289E+02 0.276E+01 -.824E+01   0.558E+00 -.235E+00 0.120E+00   0.542E-04 0.340E-04 -.471E-04
   -.371E+02 -.165E+01 -.112E+02   0.365E+02 0.205E+01 0.104E+02   -.704E+00 0.640E+00 -.362E+00   -.166E-03 0.249E-03 -.525E-03
   -.370E+01 -.320E+01 -.229E+02   0.413E+01 0.291E+01 0.231E+02   0.366E+00 -.353E-01 -.562E-01   -.171E-03 -.291E-03 -.619E-03
   -.840E+01 -.140E+02 -.215E+02   0.832E+01 0.139E+02 0.208E+02   0.412E+00 0.481E+00 -.170E+00   -.151E-03 0.771E-04 -.117E-03
   -.274E+02 -.199E+02 0.307E+03   0.270E+02 0.199E+02 -.302E+03   -.259E+01 -.254E+00 0.143E+01   -.128E-02 0.367E-03 0.233E-03
   -.104E+02 0.260E+02 0.383E+02   0.101E+02 -.261E+02 -.386E+02   -.111E+00 -.912E+00 -.703E-01   0.590E-04 -.305E-03 0.190E-03
   0.179E+02 -.186E+02 0.360E+02   -.182E+02 0.187E+02 -.360E+02   0.364E+00 0.486E+00 -.108E+00   0.857E-04 0.127E-03 0.347E-03
   0.127E+03 0.223E+02 0.513E+02   -.124E+03 -.217E+02 -.501E+02   0.176E+01 0.399E+00 0.580E+00   0.328E-03 -.425E-04 -.381E-04
   0.112E+02 0.433E+01 0.160E+02   -.113E+02 -.434E+01 -.163E+02   0.275E+00 -.162E+00 -.899E-01   0.107E-03 -.158E-03 0.486E-04
   0.794E+01 -.138E+02 0.341E+01   -.764E+01 0.134E+02 -.379E+01   -.220E-01 0.133E+00 -.668E-01   0.174E-03 0.201E-03 0.482E-04
   -.833E+02 0.859E+01 0.129E+03   0.856E+02 -.835E+01 -.130E+03   0.639E+00 0.234E+00 -.126E+01   0.801E-03 -.145E-03 -.210E-03
   -.175E+01 0.144E+02 0.404E+02   0.231E+01 -.144E+02 -.401E+02   0.323E+00 -.123E+00 0.484E+00   -.175E-03 -.359E-03 0.161E-03
   -.342E+02 -.256E+02 0.494E+02   0.340E+02 0.259E+02 -.493E+02   0.955E-01 0.336E+00 0.406E-01   -.223E-03 0.448E-03 0.714E-04
   0.219E+02 -.198E+01 -.111E+03   -.245E+02 0.314E+01 0.112E+03   0.237E+01 -.690E+00 -.383E+00   -.731E-04 -.166E-03 -.572E-03
   -.581E+01 0.109E+03 0.996E+02   0.564E+01 -.119E+03 -.107E+03   0.206E+00 0.785E+01 0.601E+01   -.285E-04 0.214E-03 -.146E-03
   -.977E+01 -.474E+02 0.776E+02   0.108E+02 0.457E+02 -.863E+02   -.867E+00 0.183E+01 0.748E+01   0.560E-04 0.652E-04 -.384E-04
   0.515E+02 -.168E+02 0.681E+02   -.523E+02 0.187E+02 -.760E+02   0.664E+00 -.171E+01 0.682E+01   0.414E-04 -.943E-04 0.792E-04
   0.305E+02 0.428E+01 0.859E+02   -.322E+02 -.288E+01 -.923E+02   0.160E+01 -.133E+01 0.540E+01   0.145E-03 -.694E-04 -.258E-04
   0.340E+02 -.290E+02 0.979E+02   -.353E+02 0.308E+02 -.106E+03   0.124E+01 -.148E+01 0.673E+01   0.764E-04 0.128E-03 -.465E-04
   -.983E+01 0.108E+01 0.800E+02   0.749E+01 -.151E+01 -.875E+02   0.221E+01 0.450E+00 0.651E+01   -.136E-03 -.791E-04 0.109E-03
   0.225E+01 0.254E+02 0.825E+02   -.365E+01 -.271E+02 -.892E+02   0.131E+01 0.134E+01 0.600E+01   -.975E-04 -.291E-04 -.961E-05
   0.502E+01 -.175E+01 0.942E+02   -.747E+01 0.136E+01 -.102E+03   0.228E+01 0.322E+00 0.700E+01   -.530E-04 0.105E-03 0.554E-05
   0.139E+03 0.866E+02 -.335E+01   -.171E+03 -.124E+03 -.385E+01   0.286E+02 0.335E+02 0.664E+01   -.174E-03 0.301E-03 0.743E-03
   -.111E+02 0.262E+03 -.176E+03   0.967E+01 -.280E+03 0.189E+03   0.147E+01 0.148E+02 -.117E+02   -.301E-03 0.230E-03 0.403E-03
   0.155E+02 0.626E+02 -.708E+02   -.177E+02 -.733E+02 0.756E+02   0.205E+01 0.895E+01 -.417E+01   -.860E-04 0.941E-04 -.387E-04
   0.617E+02 -.282E+02 -.130E+03   -.628E+02 0.272E+02 0.139E+03   0.849E+00 0.102E+01 -.852E+01   0.523E-04 0.172E-03 -.149E-03
   0.909E+02 0.417E+02 -.101E+03   -.943E+02 -.417E+02 0.106E+03   0.299E+01 0.183E-01 -.448E+01   0.167E-03 -.148E-03 0.238E-04
   -.188E+02 0.290E+02 -.105E+03   0.214E+02 -.318E+02 0.112E+03   -.246E+01 0.221E+01 -.588E+01   0.134E-03 0.216E-05 -.360E-05
   -.196E+02 -.256E+02 -.118E+03   0.182E+02 0.267E+02 0.127E+03   0.117E+01 -.100E+01 -.712E+01   -.427E-06 0.156E-03 0.111E-03
   -.430E+02 0.104E+02 -.102E+03   0.444E+02 -.980E+01 0.109E+03   -.134E+01 -.381E+00 -.605E+01   -.845E-04 -.221E-03 0.160E-03
   -.119E+02 -.915E+01 -.104E+03   0.123E+02 0.966E+01 0.112E+03   -.374E+00 -.270E+00 -.667E+01   -.618E-04 0.606E-04 0.277E-04
   0.152E+02 -.241E+02 0.128E+03   -.194E+02 0.274E+02 -.131E+03   0.383E+01 -.316E+01 0.278E+01   -.106E-03 -.140E-03 -.294E-03
   -.685E+01 0.185E+02 -.655E+02   0.693E+01 -.171E+02 0.722E+02   0.275E-01 -.144E+01 -.606E+01   -.641E-04 -.183E-03 0.168E-03
   -.578E+01 -.552E+02 -.736E+02   0.689E+01 0.572E+02 0.820E+02   -.103E+01 -.184E+01 -.722E+01   -.154E-03 0.105E-03 0.184E-03
   0.549E+02 -.254E+01 -.855E+02   -.547E+02 0.251E+01 0.956E+02   -.348E+00 0.581E-01 -.884E+01   0.622E-04 0.891E-04 0.133E-03
   0.936E+01 0.995E+01 -.936E+02   -.892E+01 -.973E+01 0.101E+03   -.509E+00 -.105E+00 -.662E+01   0.846E-04 -.904E-04 0.563E-04
   0.450E+01 -.978E+01 -.901E+02   -.360E+01 0.946E+01 0.968E+02   -.893E+00 0.217E+00 -.580E+01   0.121E-03 0.720E-04 0.807E-04
   -.517E+02 0.206E+01 -.694E+02   0.567E+02 -.167E+01 0.753E+02   -.429E+01 -.437E+00 -.511E+01   0.222E-03 -.395E-04 -.569E-04
   -.158E+02 -.919E+01 -.924E+02   0.171E+02 0.107E+02 0.997E+02   -.105E+01 -.140E+01 -.650E+01   -.189E-04 -.116E-03 0.697E-04
   -.119E+02 0.110E+02 -.857E+02   0.118E+02 -.131E+02 0.926E+02   0.406E-01 0.190E+01 -.593E+01   -.144E-04 0.142E-03 0.250E-04
   -.749E+02 -.176E+03 0.125E+02   0.103E+03 0.217E+03 -.638E+01   -.253E+02 -.370E+02 -.562E+01   0.527E-03 -.265E-03 0.104E-02
   0.164E+02 0.925E+01 0.109E+03   -.167E+02 -.632E+01 -.117E+03   0.238E+00 -.268E+01 0.672E+01   0.142E-03 -.367E-04 0.140E-03
   0.409E+02 -.445E+02 0.123E+03   -.422E+02 0.452E+02 -.131E+03   0.882E+00 -.520E+00 0.729E+01   0.143E-03 -.102E-03 -.688E-04
   -.511E+02 -.138E+02 0.640E+02   0.610E+02 0.155E+02 -.676E+02   -.855E+01 -.158E+01 0.313E+01   0.134E-03 -.361E-04 -.295E-04
   -.324E+01 0.222E+02 0.110E+03   0.404E+01 -.233E+02 -.117E+03   -.606E+00 0.904E+00 0.677E+01   0.315E-04 -.871E-04 0.446E-04
   0.985E+01 -.283E+02 0.943E+02   -.105E+02 0.306E+02 -.101E+03   0.480E+00 -.213E+01 0.528E+01   0.902E-04 0.113E-03 0.130E-04
   -.287E+03 0.451E+02 0.181E+03   0.307E+03 -.484E+02 -.193E+03   -.171E+02 0.297E+01 0.105E+02   0.209E-03 -.208E-03 0.505E-03
   -.260E+02 0.120E+02 0.998E+02   0.272E+02 -.102E+02 -.106E+03   -.111E+01 -.174E+01 0.529E+01   -.172E-03 -.522E-04 0.174E-03
   -.406E+02 -.950E+02 0.118E+03   0.401E+02 0.996E+02 -.126E+03   0.664E+00 -.417E+01 0.697E+01   -.147E-03 0.195E-03 0.759E-04
   0.102E+02 -.420E+02 0.137E+03   -.110E+02 0.427E+02 -.144E+03   0.936E+00 -.506E+00 0.626E+01   -.115E-03 0.266E-03 0.321E-03
   -.147E+02 0.638E+02 0.160E+03   0.151E+02 -.670E+02 -.168E+03   -.156E+00 0.264E+01 0.704E+01   -.181E-03 -.307E-03 0.225E-04
   0.102E+02 0.408E+01 0.120E+03   -.114E+02 -.452E+01 -.128E+03   0.106E+01 0.207E+00 0.724E+01   0.434E-04 -.881E-05 0.491E-04
   0.269E+02 -.190E+02 0.121E+03   -.277E+02 0.198E+02 -.129E+03   0.568E+00 -.102E+01 0.641E+01   0.110E-03 0.705E-04 0.187E-05
   0.250E+02 0.533E+01 0.102E+03   -.256E+02 -.450E+01 -.109E+03   0.374E+00 -.711E+00 0.536E+01   0.906E-04 -.732E-04 -.103E-05
   0.839E+01 0.125E+01 0.111E+03   -.836E+01 -.121E+01 -.118E+03   -.151E+00 -.200E+00 0.649E+01   0.548E-04 0.246E-05 0.270E-04
   -.321E+02 -.236E+02 0.144E+03   0.331E+02 0.253E+02 -.152E+03   -.105E+01 -.174E+01 0.709E+01   0.807E-04 0.363E-03 -.135E-03
   0.683E+00 0.132E+02 0.130E+03   -.167E+01 -.129E+02 -.137E+03   0.737E+00 0.144E+00 0.622E+01   0.911E-04 -.341E-03 -.780E-04
   -.262E+02 -.927E+01 0.113E+03   0.289E+02 0.929E+01 -.120E+03   -.260E+01 0.174E+00 0.639E+01   -.102E-03 0.322E-06 0.459E-04
   -.326E+02 0.190E+01 -.121E+03   0.347E+02 -.212E+01 0.133E+03   -.177E+01 0.203E+00 -.102E+02   -.130E-03 0.728E-07 -.283E-03
   -.119E+02 0.163E+02 -.102E+03   0.133E+02 -.173E+02 0.109E+03   -.136E+01 0.931E+00 -.597E+01   0.403E-04 -.128E-03 -.885E-04
   0.148E+02 0.288E+02 -.100E+03   -.156E+02 -.331E+02 0.107E+03   0.765E+00 0.372E+01 -.586E+01   0.418E-04 0.135E-03 0.367E-05
   0.331E+02 0.903E+01 -.956E+02   -.344E+02 -.104E+02 0.104E+03   0.111E+01 0.114E+01 -.726E+01   0.600E-04 -.199E-04 -.156E-04
   0.259E+02 -.149E+01 -.892E+02   -.276E+02 0.176E+01 0.958E+02   0.152E+01 0.107E+00 -.567E+01   0.424E-04 -.520E-04 -.328E-04
   -.204E+02 0.883E+01 -.972E+02   0.233E+02 -.104E+02 0.105E+03   -.275E+01 0.163E+01 -.663E+01   0.399E-04 0.761E-04 -.962E-05
   -.906E+01 -.113E+02 -.751E+02   0.976E+01 0.127E+02 0.800E+02   -.741E+00 -.132E+01 -.400E+01   0.551E-04 -.561E-04 -.431E-03
   -.101E+02 -.634E+01 -.125E+03   0.107E+02 0.780E+01 0.134E+03   -.668E+00 -.130E+01 -.783E+01   -.811E-04 -.688E-04 -.121E-03
   0.200E+02 -.838E+01 -.948E+02   -.233E+02 0.965E+01 0.102E+03   0.308E+01 -.124E+01 -.605E+01   -.799E-04 0.116E-03 -.612E-04
   0.184E+02 -.232E+02 -.163E+03   -.182E+02 0.246E+02 0.172E+03   -.210E-01 -.145E+01 -.779E+01   0.159E-03 -.362E-04 0.122E-03
   0.323E+02 0.247E+02 -.137E+03   -.331E+02 -.256E+02 0.143E+03   0.696E+00 0.962E+00 -.510E+01   0.327E-03 -.146E-04 -.225E-03
   0.807E+01 -.211E+02 -.979E+02   -.712E+01 0.222E+02 0.104E+03   -.814E+00 -.855E+00 -.515E+01   0.300E-04 0.809E-04 -.517E-04
   -.107E+02 -.952E+00 -.109E+03   0.130E+02 0.418E+00 0.116E+03   -.186E+01 0.462E+00 -.609E+01   0.285E-04 0.780E-04 0.263E-05
   0.554E+01 -.687E+01 -.131E+03   -.571E+01 0.802E+01 0.140E+03   0.119E+00 -.106E+01 -.782E+01   -.788E-05 -.106E-03 -.161E-04
   0.729E+01 0.469E+01 -.110E+03   -.695E+01 -.495E+01 0.118E+03   -.653E+00 0.255E+00 -.664E+01   0.333E-04 0.341E-04 -.427E-04
   -.472E+02 0.253E+02 -.155E+03   0.484E+02 -.284E+02 0.162E+03   -.122E+01 0.277E+01 -.647E+01   -.238E-03 -.915E-04 -.103E-03
   -.471E+02 -.937E+01 -.120E+03   0.486E+02 0.113E+02 0.126E+03   -.993E+00 -.166E+01 -.505E+01   -.287E-03 0.187E-04 -.156E-03
   -.708E+01 -.266E+02 -.108E+03   0.658E+01 0.278E+02 0.115E+03   -.465E-03 -.929E+00 -.624E+01   -.659E-04 0.798E-04 -.585E-04
   -.308E+01 0.322E+02 0.142E+03   0.293E+01 -.347E+02 -.157E+03   0.121E+00 0.220E+01 0.127E+02   -.816E-05 0.425E-04 -.292E-03
   0.692E+01 -.592E+01 0.329E+02   -.838E+01 0.540E+01 -.358E+02   0.138E+01 0.635E+00 0.259E+01   0.375E-05 -.790E-04 -.471E-03
   -.182E+02 -.139E+02 0.842E+02   0.196E+02 0.140E+02 -.916E+02   -.976E+00 0.641E-01 0.640E+01   -.642E-04 0.516E-04 -.363E-04
   0.822E+01 -.601E+01 0.842E+02   -.729E+01 0.601E+01 -.893E+02   -.926E+00 -.121E-01 0.435E+01   0.231E-04 0.875E-04 -.177E-04
   0.178E+02 0.243E+02 0.129E+03   -.185E+02 -.260E+02 -.139E+03   0.709E+00 0.162E+01 0.842E+01   0.708E-04 -.110E-03 -.676E-04
   -.175E+02 -.178E+02 0.995E+02   0.197E+02 0.196E+02 -.107E+03   -.147E+01 -.166E+01 0.625E+01   0.111E-03 0.330E-04 -.295E-04
   -.129E+01 -.364E+02 0.813E+02   0.825E-01 0.397E+02 -.867E+02   0.105E+01 -.303E+01 0.462E+01   -.250E-04 0.738E-04 -.888E-04
   -.124E+02 0.387E+00 0.989E+02   0.132E+02 -.530E-01 -.106E+03   -.928E+00 -.354E+00 0.639E+01   -.683E-04 -.106E-03 -.140E-03
   -.230E+02 0.289E+02 0.985E+02   0.244E+02 -.317E+02 -.106E+03   -.111E+01 0.258E+01 0.609E+01   -.414E-04 0.233E-04 -.516E-04
 -----------------------------------------------------------------------------------------------
   0.295E+02 -.266E+02 -.506E+00   0.192E-12 -.156E-12 0.151E-11   -.110E+02 0.887E+01 0.152E+01   0.897E-03 0.435E-03 -.125E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03398      5.51891      2.40984        -0.251073      0.242896      0.099923
      0.01782      9.21410      2.42292        -0.223590      0.072258      0.148179
      4.03518      1.95588      2.34362         0.176847     -0.399321      0.152956
      3.80231      5.64690      2.39835         0.263274      0.130030     -0.001568
      3.82329      9.40850      2.39539         0.057191      0.393462     -0.010134
      7.69393      1.90521      2.37504         0.048676     -0.038923      0.140397
      7.62233      5.67261      2.42639        -0.202841     -0.077148     -0.058293
      7.54794      9.46145      2.37875         0.316803     -0.111197     -0.060542
     11.31212      0.01831      9.33457        -0.051036     -0.108629     -0.133025
     11.29999      3.58902      0.10936        -0.260539     -0.076877     -0.725326
      0.04958      7.47104      0.00568        -0.102652      0.489724      0.118006
      3.80713      0.05340      0.03775        -0.228184     -0.094011     -0.141215
      3.72274      3.83478      9.51278        -0.027379     -0.130176      0.202623
      3.80264      7.59835      0.00109        -0.089401     -0.158641     -0.315344
      7.57243      0.00274      0.01073        -0.179283     -0.115005      0.059718
      7.56592      3.78045     -0.00015         0.091266      0.095245     -0.117207
      7.59121      7.52700      0.02288         0.041062      0.113315     -0.163731
      1.96930     11.24774      7.15649         0.000734      0.069437      0.094602
      1.81270      3.75245      7.15313        -0.025150      0.232174      0.389610
      1.91921      7.49163      7.15583         0.150759      0.367287      0.246672
      5.67591     -0.01935      7.19918        -0.163605      0.138847     -0.135819
      5.66651      3.77879      7.21745         0.051171     -0.097552      0.141609
      5.72047      7.51298      7.20169        -0.096973      0.136611     -0.016002
      9.34684      0.06941      7.12903         0.253797      0.094658      0.001110
      9.45417      3.78909      7.16486        -0.007298     -0.074447      0.056341
      9.48573      7.62415      7.20213        -0.335899     -0.291587     -0.327884
      1.73093      1.84572      4.86588         0.214486      0.415311      0.394387
      1.92272      5.62271      4.78156        -0.038819      0.383314     -0.071086
      1.95300      9.43334      4.76088        -0.339562     -0.279820      0.029828
      5.69074      1.92297      4.82166         0.036581      0.085830     -0.152216
      5.70622      5.65987      4.79405        -0.129162      0.227072     -0.216965
      5.70888      9.46486      4.82230         0.238433     -0.387135     -0.024494
      9.46260      1.93153      4.70319         0.626060      0.012608      0.079072
      9.48929      5.68821      4.83946         0.091244      0.060372     -0.111992
      9.47230      9.48748      4.76914        -0.020816     -0.143166      0.053126
     11.21330      1.78964      0.01616         0.145971      0.379100      0.495182
      0.02947      5.73689      0.45622         0.066764     -0.549708     -0.462623
      0.06706      9.58264      0.61407         0.001436      0.371191     -0.176317
      3.80563      1.91850      0.38545        -0.059930     -0.108383     -0.121940
      3.70847      5.68867      0.41984         0.161348     -0.130965     -0.183204
      3.76090      9.45671      0.43740         0.091430      0.082026     -0.131357
      7.51690      1.89917      0.39697         0.187942      0.083844     -0.057681
      7.53937      5.68331      0.42872         0.094562     -0.169347      0.174487
      7.47111      9.42843      0.39381         0.162829     -0.019598      0.156407
      0.50572      0.52560      2.20456         1.305906      1.709115      0.458991
     -0.01127      3.79820      1.91114         0.243705     -0.360423      0.313606
     11.27822      7.52573      2.05201         0.145094     -0.445974     -0.021560
      3.79902      0.03212      1.99818        -0.175545      0.232214     -0.341494
      3.70456      3.79146      1.96940        -0.066677     -0.002699      0.079882
      3.91382      7.57273      1.96435        -0.146961     -0.225945      0.340577
      7.53345      0.00656      1.93111        -0.062060      0.009532      0.283550
      7.68006      3.78497      1.97590        -0.110365      0.182259      0.059908
      7.60237      7.55532      2.00843        -0.027392      0.200227     -0.032472
     -0.00044      2.00541      4.60955         0.261996     -0.316486     -0.091267
      0.03595      5.66595      4.41897         0.105632     -0.226489     -0.269169
      0.03003      9.47133      4.36612        -0.080119     -0.152921      0.054589
      3.59366      1.91046      4.13455        -0.193701      0.033462     -0.065671
      3.80986      5.66094      4.36873        -0.153150      0.108486      0.033398
      3.82346      9.42334      4.39047        -0.132800     -0.075557      0.110259
      7.47838      1.92811      4.41032         0.014736     -0.117270      0.014769
      7.57433      5.73138      4.40817         0.040964     -0.121282     -0.079985
      7.59172      9.39753      4.35475        -0.038570      0.106422      0.115700
      1.24921      1.48151      2.44576        -1.157328     -1.821584     -0.410101
      1.92022      5.71552      2.80792        -0.106371     -0.131043      0.077326
      1.94358      9.40791      2.79097        -0.221358      0.116503      0.055212
      5.72391      1.99040      2.77853         0.077105     -0.132359     -0.020852
      5.69222      5.60901      2.81691         0.099602      0.007055     -0.066825
      5.69736      9.52692      2.86173        -0.112669     -0.151544     -0.378872
      9.38523      1.74045      2.87279         0.033339      0.104713     -0.219005
      9.47298      5.69647      2.84509        -0.072719     -0.156866     -0.138775
      9.46076      9.58811      2.74928         0.256114     -0.165424      0.393181
      1.85631     -0.03617      5.10289         0.241930      0.070595      0.331223
      1.87341      3.80053      5.17931         0.253792     -0.218828      0.069021
      1.88982      7.55032      5.23383         0.074539     -0.216506     -0.181682
      5.65239      0.02738      5.22434        -0.118668     -0.353610     -0.186187
      5.65755      3.78023      5.20114        -0.143492      0.021508     -0.107179
      5.70174      7.56482      5.23500        -0.152563     -0.189368     -0.103199
      9.45583      0.02802      5.18878        -0.152377     -0.307112      0.071504
      9.40898      3.78320      5.16552        -0.145344      0.506434      0.205095
      9.58001      7.58724      5.24476        -0.304873      0.225800     -0.241742
      1.90761      1.84450      6.68297         0.041561      0.026421      0.793721
      1.94112      5.64062      6.78855        -0.087064      0.081605      0.089134
      1.91694      9.44328      6.74660         0.049745     -0.069242      0.088666
      5.61953      1.90693      6.75603         0.021267     -0.049427      0.064568
      5.62520      5.63571      6.77532         0.039578      0.419145      0.064323
      5.81002      9.42864      6.80536        -0.255551      0.343470     -0.028600
      9.42962      1.90674      6.76446        -0.149771     -0.141644      0.358023
      9.49380      5.67931      6.76177        -0.166002     -0.030643      0.217229
      9.30532      9.47142      6.77083         0.208838     -0.174341     -0.095628
      1.91255      0.05030      9.09185         0.267959     -0.220875      0.088254
      1.84755      3.70096      9.14223        -0.064605      0.225782      0.188483
      1.90467      7.57598      9.18709         0.017159      0.125904     -0.017493
      5.64337     11.31725      9.15939         0.128081     -0.006278      0.098348
      5.65580      3.83894      9.15623        -0.032298     -0.067276      0.193370
      5.69118      7.53591      9.15358        -0.422792      0.034566      0.154266
      9.41021     11.21741      9.14870        -0.245361      0.070734     -0.134772
      9.42612      3.80962      9.16272         0.326073      0.075078     -0.059069
      9.49433      7.60328      9.19847        -0.527116      0.192797      0.003180
     -0.00774     11.22629      7.52976        -0.008108      0.054795     -0.483035
     -0.00263      3.73661      7.50821         0.134156      0.216602      0.100592
      0.01508      7.55111      7.62087         0.371065      0.126651     -0.052691
      3.80440     11.29551      7.56770        -0.139415     -0.008316     -0.125079
      3.74848      3.72943      7.62522         0.052028      0.149701     -0.425511
      3.76432      7.60289      7.60200         0.543941     -0.143999     -0.066518
      7.52995      0.13826      7.60395         0.001772     -0.155885     -0.183975
      7.55593      3.79479      7.60043        -0.271112     -0.077462     -0.110977
      7.58103      7.44269      7.62968         0.149141      0.142125     -0.148832
 -----------------------------------------------------------------------------------
    total drift:                                0.045626     -0.004727      0.084704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.26004683 eV

  energy  without entropy=    -1175.26004683  energy(sigma->0) =    -1175.26004683
 
 d Force = 0.5949576E+00[ 0.222E+00, 0.968E+00]  d Energy = 0.5951491E+00-0.192E-03
 d Force = 0.1111545E+01[-0.457E+01, 0.680E+01]  d Ewald  = 0.1122871E+01-0.113E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7926: real time    2.8168


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.595149  1 .order   -0.594958   -0.967978   -0.221937
  (g-gl).g = 0.322E+00      g.g   = 0.877E+00  gl.gl    = 0.137E+01
 g(Force)  = 0.877E+00   g(Stress)= 0.000E+00 ortho     = 0.575E-01
 gamma     =   0.23452
 trial     =   1.08717
 opt step  =   1.41058  (harmonic =   1.41058) maximal distance =0.05566513
 next E    = -1175.292867   (d E  =  -0.62797)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0381: real time    0.3314
    FEWALD:  cpu time    0.0032: real time    0.0034

 real space projection operators:
  total allocation   :      26261.27 KBytes
  max/ min on nodes  :       2197.03       2182.03

    ORTHCH:  cpu time    0.3342: real time    0.3540
     LOOP+:  cpu time 2416.3679: real time 2451.4765


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3131: real time    0.3194
    SETDIJ:  cpu time    2.4140: real time    2.4328
     EDDAV:  cpu time   57.7476: real time   59.3055
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1215: real time    0.1231
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.5986: real time   62.1835

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1892485E+00  (-0.7909483E+00)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9736975 magnetization       0.0004880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26063.98063663
  -exchange      EXHF   =      2657.72092750
  -V(xc)+E(xc)   XCENC  =      3214.36357953
  PAW double counting   =    104490.44659977  -103529.86232901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.94529971
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.07078840 eV

  energy without entropy =    -1175.07078840  energy(sigma->0) =    -1175.07078840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3228: real time    0.3292
    SETDIJ:  cpu time    2.4349: real time    2.4497
     EDDAV:  cpu time   58.4056: real time   59.3112
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1236
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   61.2892: real time   62.2173

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.2038715E+00  (-0.1271162E+00)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9739249 magnetization       0.0002310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26063.07972339
  -exchange      EXHF   =      2657.65618435
  -V(xc)+E(xc)   XCENC  =      3214.33068189
  PAW double counting   =    104488.90522397  -103528.34561254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13528.92778432
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.27465989 eV

  energy without entropy =    -1175.27465989  energy(sigma->0) =    -1175.27465989
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3207
    SETDIJ:  cpu time    2.3900: real time    2.4317
     EDDAV:  cpu time   58.6416: real time   60.1569
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1232
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4743: real time   63.0350

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.1893408E-01  (-0.1319535E-01)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9762666 magnetization       0.0003508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26062.76875211
  -exchange      EXHF   =      2657.69441180
  -V(xc)+E(xc)   XCENC  =      3214.32386651
  PAW double counting   =    104483.20151037  -103522.63671340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.29428731
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.29359398 eV

  energy without entropy =    -1175.29359398  energy(sigma->0) =    -1175.29359398
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3248
    SETDIJ:  cpu time    2.4271: real time    2.4566
     EDDAV:  cpu time   58.8126: real time   64.4844
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1206
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6772: real time   67.3886

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) : 0.4628484E-03  (-0.7495751E-03)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9757213 magnetization       0.0003149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26062.68507141
  -exchange      EXHF   =      2657.70404172
  -V(xc)+E(xc)   XCENC  =      3214.32358489
  PAW double counting   =    104479.44831983  -103518.89643753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.37393878
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.29313113 eV

  energy without entropy =    -1175.29313113  energy(sigma->0) =    -1175.29313113
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3193
    SETDIJ:  cpu time    2.4287: real time    2.4297
     EDDAV:  cpu time   59.2847: real time   60.0840
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1203
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1548: real time   62.9557

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.2169527E-03  (-0.1357030E-03)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9755610 magnetization       0.0003141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26062.65482833
  -exchange      EXHF   =      2657.70262530
  -V(xc)+E(xc)   XCENC  =      3214.32372639
  PAW double counting   =    104477.40061107  -103516.85111940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.40029934
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.29291418 eV

  energy without entropy =    -1175.29291418  energy(sigma->0) =    -1175.29291418
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3183
    SETDIJ:  cpu time    2.4469: real time    2.4496
     EDDAV:  cpu time   58.8049: real time   59.4309
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1193
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.6918: real time   62.3211

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.1704432E-04  (-0.4498218E-04)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9759006 magnetization       0.0003190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26062.63481450
  -exchange      EXHF   =      2657.70496539
  -V(xc)+E(xc)   XCENC  =      3214.32396885
  PAW double counting   =    104476.34943009  -103515.80402415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.41879296
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.29289713 eV

  energy without entropy =    -1175.29289713  energy(sigma->0) =    -1175.29289713
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3176
    SETDIJ:  cpu time    2.4307: real time    2.4312
     EDDAV:  cpu time   59.4745: real time   60.9230
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1276: real time    0.1290
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3522: real time   63.8030

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6277900E-05  (-0.1285197E-04)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9760189 magnetization       0.0003275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26062.61718488
  -exchange      EXHF   =      2657.70482116
  -V(xc)+E(xc)   XCENC  =      3214.32385985
  PAW double counting   =    104475.77953121  -103515.23944418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.43085673
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.29290341 eV

  energy without entropy =    -1175.29290341  energy(sigma->0) =    -1175.29290341
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3221
    SETDIJ:  cpu time    2.4234: real time    2.4398
     EDDAV:  cpu time   57.0086: real time   57.6540
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.7510: real time   60.4168

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8968011E-05  (-0.2116926E-05)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      163.9760189 magnetization       0.0003275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57946.63075273
  -Hartree energ DENC   =    -26062.60607584
  -exchange      EXHF   =      2657.70478978
  -V(xc)+E(xc)   XCENC  =      3214.32371902
  PAW double counting   =    104475.46542611  -103514.92918592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13529.43795568
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.29291238 eV

  energy without entropy =    -1175.29291238  energy(sigma->0) =    -1175.29291238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1533       2 -72.0044       3 -72.0372       4 -72.4976       5 -72.5065
       6 -71.9745       7 -72.3786       8 -72.4407       9 -72.0314      10 -72.0832
      11 -72.3352      12 -72.5118      13 -72.4499      14 -72.4754      15 -72.4384
      16 -72.3479      17 -72.3890      18 -72.5620      19 -72.4704      20 -72.4740
      21 -72.4772      22 -72.4224      23 -72.5245      24 -72.4229      25 -72.2826
      26 -72.4490      27 -72.0144      28 -72.3941      29 -72.4545      30 -72.5240
      31 -72.4575      32 -72.5287      33 -71.9766      34 -72.2990      35 -72.4330
      36 -63.8205      37 -64.1492      38 -64.1176      39 -64.1913      40 -64.1549
      41 -64.2196      42 -64.0812      43 -64.0220      44 -64.0619      45 -69.1264
      46 -64.1622      47 -64.6100      48 -64.1463      49 -64.2324      50 -64.2040
      51 -64.1689      52 -64.0068      53 -64.0597      54 -63.6727      55 -64.0022
      56 -64.0834      57 -64.1114      58 -64.1217      59 -64.2217      60 -64.0488
      61 -64.0772      62 -64.1445      63 -69.1646      64 -64.1827      65 -64.2139
      66 -64.6501      67 -64.0268      68 -64.2245      69 -63.7585      70 -64.0403
      71 -64.0547      72 -64.2360      73 -64.1500      74 -64.1493      75 -64.2053
      76 -64.1775      77 -64.1043      78 -64.1075      79 -63.9164      80 -63.9919
      81 -64.6084      82 -64.2833      83 -64.2660      84 -64.1775      85 -64.2223
      86 -64.1854      87 -63.9318      88 -63.9896      89 -64.0926      90 -64.2287
      91 -64.1069      92 -64.0660      93 -64.2225      94 -64.0788      95 -64.1230
      96 -64.1959      97 -63.9414      98 -64.0856      99 -64.5305     100 -63.9343
     101 -64.2177     102 -64.2829     103 -64.1435     104 -64.1231     105 -64.3444
     106 -64.0300     107 -64.1519
 
 
 
 E-fermi :   2.4848     XC(G=0):  -8.7410     alpha+bet :-12.3988

 Fermi energy:         2.4848149897

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5407      1.00000
      2     -58.4977      1.00000
      3     -58.4939      1.00000
      4     -58.4820      1.00000
      5     -58.4777      1.00000
      6     -58.4691      1.00000
      7     -58.4606      1.00000
      8     -58.4463      1.00000
      9     -58.4449      1.00000
     10     -58.4392      1.00000
     11     -58.4301      1.00000
     12     -58.4193      1.00000
     13     -58.4183      1.00000
     14     -58.4165      1.00000
     15     -58.4141      1.00000
     16     -58.4099      1.00000
     17     -58.4000      1.00000
     18     -58.3962      1.00000
     19     -58.3839      1.00000
     20     -58.3813      1.00000
     21     -58.3624      1.00000
     22     -58.3529      1.00000
     23     -58.3352      1.00000
     24     -58.3221      1.00000
     25     -58.3080      1.00000
     26     -58.2662      1.00000
     27     -58.2390      1.00000
     28     -58.1546      1.00000
     29     -58.0939      1.00000
     30     -58.0763      1.00000
     31     -58.0661      1.00000
     32     -58.0613      1.00000
     33     -58.0612      1.00000
     34     -57.9872      1.00000
     35     -57.9554      1.00000
     36     -33.3195      1.00000
     37     -33.3021      1.00000
     38     -33.2902      1.00000
     39     -33.2770      1.00000
     40     -33.2640      1.00000
     41     -33.2596      1.00000
     42     -33.2478      1.00000
     43     -33.2380      1.00000
     44     -33.2270      1.00000
     45     -33.2217      1.00000
     46     -33.2173      1.00000
     47     -33.2041      1.00000
     48     -33.2002      1.00000
     49     -33.1847      1.00000
     50     -33.1813      1.00000
     51     -33.1741      1.00000
     52     -33.1716      1.00000
     53     -33.1610      1.00000
     54     -33.1484      1.00000
     55     -33.1430      1.00000
     56     -33.1337      1.00000
     57     -33.1247      1.00000
     58     -33.1238      1.00000
     59     -33.1137      1.00000
     60     -33.1051      1.00000
     61     -33.1026      1.00000
     62     -33.0922      1.00000
     63     -33.0889      1.00000
     64     -33.0855      1.00000
     65     -33.0838      1.00000
     66     -33.0760      1.00000
     67     -33.0739      1.00000
     68     -33.0717      1.00000
     69     -33.0655      1.00000
     70     -33.0618      1.00000
     71     -33.0605      1.00000
     72     -33.0561      1.00000
     73     -33.0543      1.00000
     74     -33.0409      1.00000
     75     -33.0369      1.00000
     76     -33.0347      1.00000
     77     -33.0291      1.00000
     78     -33.0249      1.00000
     79     -33.0212      1.00000
     80     -33.0167      1.00000
     81     -33.0115      1.00000
     82     -33.0075      1.00000
     83     -33.0030      1.00000
     84     -32.9998      1.00000
     85     -32.9961      1.00000
     86     -32.9926      1.00000
     87     -32.9887      1.00000
     88     -32.9797      1.00000
     89     -32.9754      1.00000
     90     -32.9691      1.00000
     91     -32.9637      1.00000
     92     -32.9593      1.00000
     93     -32.9566      1.00000
     94     -32.9510      1.00000
     95     -32.9472      1.00000
     96     -32.9440      1.00000
     97     -32.9427      1.00000
     98     -32.9389      1.00000
     99     -32.9258      1.00000
    100     -32.9186      1.00000
    101     -32.9137      1.00000
    102     -32.9054      1.00000
    103     -32.8986      1.00000
    104     -32.8950      1.00000
    105     -32.8930      1.00000
    106     -32.8860      1.00000
    107     -32.8833      1.00000
    108     -32.8778      1.00000
    109     -32.8739      1.00000
    110     -32.8704      1.00000
    111     -32.8647      1.00000
    112     -32.8586      1.00000
    113     -32.8514      1.00000
    114     -32.8460      1.00000
    115     -32.8347      1.00000
    116     -32.8332      1.00000
    117     -32.8297      1.00000
    118     -32.8127      1.00000
    119     -32.8096      1.00000
    120     -32.7888      1.00000
    121     -32.7810      1.00000
    122     -32.7560      1.00000
    123     -32.7488      1.00000
    124     -32.7414      1.00000
    125     -32.7258      1.00000
    126     -32.7150      1.00000
    127     -32.6986      1.00000
    128     -32.6837      1.00000
    129     -32.6766      1.00000
    130     -32.6685      1.00000
    131     -32.6554      1.00000
    132     -32.6459      1.00000
    133     -32.6322      1.00000
    134     -32.6197      1.00000
    135     -32.6134      1.00000
    136     -32.6041      1.00000
    137     -32.6033      1.00000
    138     -32.5544      1.00000
    139     -32.5512      1.00000
    140     -32.4713      1.00000
    141     -25.9036      1.00000
    142     -17.1681      1.00000
    143     -16.8289      1.00000
    144     -16.7954      1.00000
    145     -16.7651      1.00000
    146     -16.7086      1.00000
    147     -16.5976      1.00000
    148     -16.5663      1.00000
    149     -16.5055      1.00000
    150     -16.4767      1.00000
    151     -16.4514      1.00000
    152     -16.4126      1.00000
    153     -16.2834      1.00000
    154     -16.2592      1.00000
    155     -16.2274      1.00000
    156     -16.1543      1.00000
    157     -16.0993      1.00000
    158     -16.0866      1.00000
    159     -16.0087      1.00000
    160     -15.9897      1.00000
    161     -15.9719      1.00000
    162     -15.9645      1.00000
    163     -15.9440      1.00000
    164     -15.9385      1.00000
    165     -15.9259      1.00000
    166     -15.8930      1.00000
    167     -15.8761      1.00000
    168     -15.8700      1.00000
    169     -15.8509      1.00000
    170     -15.8461      1.00000
    171     -15.8359      1.00000
    172     -15.8282      1.00000
    173     -15.8132      1.00000
    174     -15.7999      1.00000
    175     -15.7875      1.00000
    176     -15.7817      1.00000
    177     -15.7609      1.00000
    178     -15.7310      1.00000
    179     -15.6959      1.00000
    180     -15.6885      1.00000
    181     -15.6756      1.00000
    182     -15.6580      1.00000
    183     -15.6264      1.00000
    184     -15.6251      1.00000
    185     -15.6103      1.00000
    186     -15.5926      1.00000
    187     -15.5742      1.00000
    188     -15.5556      1.00000
    189     -15.5508      1.00000
    190     -15.5339      1.00000
    191     -15.5278      1.00000
    192     -15.5175      1.00000
    193     -15.5031      1.00000
    194     -15.4890      1.00000
    195     -15.4721      1.00000
    196     -15.4575      1.00000
    197     -15.4447      1.00000
    198     -15.4360      1.00000
    199     -15.4225      1.00000
    200     -15.4148      1.00000
    201     -15.4065      1.00000
    202     -15.3868      1.00000
    203     -15.3857      1.00000
    204     -15.3511      1.00000
    205     -15.3253      1.00000
    206     -15.2821      1.00000
    207     -15.2566      1.00000
    208     -15.2320      1.00000
    209     -15.0838      1.00000
    210     -14.9839      1.00000
    211     -14.8483      1.00000
    212     -13.9411      1.00000
    213      -6.4338      1.00000
    214      -6.1836      1.00000
    215      -4.2166      1.00000
    216      -3.1283      1.00000
    217      -3.0787      1.00000
    218      -3.0119      1.00000
    219      -3.0007      1.00000
    220      -2.9910      1.00000
    221      -2.9637      1.00000
    222      -2.9574      1.00000
    223      -2.9350      1.00000
    224      -2.9144      1.00000
    225      -2.8855      1.00000
    226      -2.8839      1.00000
    227      -2.8539      1.00000
    228      -2.8448      1.00000
    229      -2.8150      1.00000
    230      -2.7958      1.00000
    231      -2.7725      1.00000
    232      -2.7378      1.00000
    233      -2.7266      1.00000
    234      -2.6938      1.00000
    235      -2.6120      1.00000
    236      -2.5385      1.00000
    237      -2.5048      1.00000
    238      -2.4482      1.00000
    239      -2.3884      1.00000
    240      -2.3660      1.00000
    241      -2.3257      1.00000
    242      -2.3132      1.00000
    243      -2.2772      1.00000
    244      -2.1997      1.00000
    245      -2.1659      1.00000
    246      -2.1306      1.00000
    247      -2.1069      1.00000
    248      -2.0496      1.00000
    249      -2.0412      1.00000
    250      -2.0123      1.00000
    251      -1.9742      1.00000
    252      -1.9549      1.00000
    253      -1.9398      1.00000
    254      -1.9330      1.00000
    255      -1.9282      1.00000
    256      -1.9063      1.00000
    257      -1.8984      1.00000
    258      -1.8636      1.00000
    259      -1.8475      1.00000
    260      -1.8361      1.00000
    261      -1.8278      1.00000
    262      -1.7983      1.00000
    263      -1.7714      1.00000
    264      -1.7553      1.00000
    265      -1.7444      1.00000
    266      -1.7286      1.00000
    267      -1.7219      1.00000
    268      -1.7065      1.00000
    269      -1.6954      1.00000
    270      -1.6686      1.00000
    271      -1.6501      1.00000
    272      -1.6304      1.00000
    273      -1.6114      1.00000
    274      -1.5927      1.00000
    275      -1.5620      1.00000
    276      -1.5393      1.00000
    277      -1.5330      1.00000
    278      -1.4927      1.00000
    279      -1.4832      1.00000
    280      -1.4535      1.00000
    281      -1.3988      1.00000
    282      -1.3501      1.00000
    283      -1.3446      1.00000
    284      -1.3294      1.00000
    285      -1.2790      1.00000
    286      -1.2689      1.00000
    287      -1.2615      1.00000
    288      -1.2123      1.00000
    289      -1.2113      1.00000
    290      -1.1959      1.00000
    291      -1.1915      1.00000
    292      -1.1778      1.00000
    293      -1.1661      1.00000
    294      -1.1487      1.00000
    295      -1.1292      1.00000
    296      -1.1159      1.00000
    297      -1.1069      1.00000
    298      -1.0969      1.00000
    299      -1.0881      1.00000
    300      -1.0740      1.00000
    301      -1.0714      1.00000
    302      -1.0505      1.00000
    303      -1.0389      1.00000
    304      -1.0310      1.00000
    305      -1.0275      1.00000
    306      -0.9883      1.00000
    307      -0.9830      1.00000
    308      -0.9664      1.00000
    309      -0.9587      1.00000
    310      -0.9426      1.00000
    311      -0.9262      1.00000
    312      -0.9220      1.00000
    313      -0.9195      1.00000
    314      -0.8968      1.00000
    315      -0.8786      1.00000
    316      -0.8517      1.00000
    317      -0.8007      1.00000
    318      -0.7849      1.00000
    319      -0.7658      1.00000
    320      -0.7487      1.00000
    321      -0.7302      1.00000
    322      -0.7105      1.00000
    323      -0.6302      1.00000
    324      -0.6231      1.00000
    325      -0.5459      1.00000
    326      -0.4810      1.00000
    327      -0.4163      1.00000
    328      -0.3840      1.00000
    329      -0.2682      1.00000
    330      -0.2398      1.00000
    331      -0.2158      1.00000
    332      -0.2001      1.00000
    333      -0.1694      1.00000
    334      -0.1522      1.00000
    335      -0.1288      1.00000
    336      -0.1252      1.00000
    337      -0.1165      1.00000
    338      -0.0976      1.00000
    339      -0.0695      1.00000
    340      -0.0490      1.00000
    341      -0.0340      1.00000
    342      -0.0237      1.00000
    343      -0.0159      1.00000
    344       0.0011      1.00000
    345       0.0631      1.00000
    346       0.0814      1.00000
    347       0.1082      1.00000
    348       0.1573      1.00000
    349       0.1800      1.00000
    350       0.2939      1.00000
    351       0.3313      1.00000
    352       0.3514      1.00000
    353       0.3872      1.00000
    354       0.4060      1.00000
    355       0.4361      1.00000
    356       0.4573      1.00000
    357       0.4825      1.00000
    358       0.4918      1.00000
    359       0.4923      1.00000
    360       0.5141      1.00000
    361       0.5239      1.00000
    362       0.5520      1.00000
    363       0.5882      1.00000
    364       0.5941      1.00000
    365       0.6099      1.00000
    366       0.6547      1.00000
    367       0.6739      1.00000
    368       0.7065      1.00000
    369       0.7401      1.00000
    370       0.7610      1.00000
    371       0.7778      1.00000
    372       0.7879      1.00000
    373       0.8565      1.00000
    374       0.8923      1.00000
    375       0.9168      1.00000
    376       0.9520      1.00000
    377       0.9728      1.00000
    378       1.0215      1.00000
    379       1.0669      1.00000
    380       1.0906      1.00000
    381       1.1024      1.00000
    382       1.1436      1.00000
    383       1.1815      1.00000
    384       1.1993      1.00000
    385       1.2019      1.00000
    386       1.2395      1.00000
    387       1.2693      1.00000
    388       1.2949      1.00000
    389       1.3082      1.00000
    390       1.3182      1.00000
    391       1.3252      1.00000
    392       1.3338      1.00000
    393       1.3544      1.00000
    394       1.3764      1.00000
    395       1.3815      1.00000
    396       1.3936      1.00000
    397       1.4140      1.00000
    398       1.4292      1.00000
    399       1.4337      1.00000
    400       1.4433      1.00000
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    406       1.5574      1.00000
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    409       1.6547      1.00000
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    411       1.7090      1.00000
    412       1.7269      1.00000
    413       1.8093      1.00000
    414       1.8500      1.00000
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    416       1.9583      1.00000
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    419       1.9865      1.00000
    420       2.0119      1.00000
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    424       2.1663      1.00000
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    426       2.2590      1.00000
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    440       7.0166      0.00000
    441       7.0648      0.00000
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    444       7.1040      0.00000
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    500       8.0357      0.00000
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    566      10.2092      0.00000
    567      10.2360      0.00000
    568      10.2430      0.00000
 Fermi energy:         2.4848149897

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5407      1.00000
      2     -58.4975      1.00000
      3     -58.4934      1.00000
      4     -58.4818      1.00000
      5     -58.4776      1.00000
      6     -58.4692      1.00000
      7     -58.4606      1.00000
      8     -58.4462      1.00000
      9     -58.4449      1.00000
     10     -58.4393      1.00000
     11     -58.4302      1.00000
     12     -58.4196      1.00000
     13     -58.4182      1.00000
     14     -58.4166      1.00000
     15     -58.4141      1.00000
     16     -58.4099      1.00000
     17     -58.3999      1.00000
     18     -58.3962      1.00000
     19     -58.3839      1.00000
     20     -58.3812      1.00000
     21     -58.3624      1.00000
     22     -58.3529      1.00000
     23     -58.3352      1.00000
     24     -58.3228      1.00000
     25     -58.3080      1.00000
     26     -58.2662      1.00000
     27     -58.2390      1.00000
     28     -58.1524      1.00000
     29     -58.0943      1.00000
     30     -58.0789      1.00000
     31     -58.0709      1.00000
     32     -58.0615      1.00000
     33     -58.0540      1.00000
     34     -57.9879      1.00000
     35     -57.9527      1.00000
     36     -33.3195      1.00000
     37     -33.3021      1.00000
     38     -33.2901      1.00000
     39     -33.2769      1.00000
     40     -33.2639      1.00000
     41     -33.2596      1.00000
     42     -33.2476      1.00000
     43     -33.2376      1.00000
     44     -33.2269      1.00000
     45     -33.2217      1.00000
     46     -33.2173      1.00000
     47     -33.2041      1.00000
     48     -33.2001      1.00000
     49     -33.1846      1.00000
     50     -33.1813      1.00000
     51     -33.1741      1.00000
     52     -33.1717      1.00000
     53     -33.1609      1.00000
     54     -33.1482      1.00000
     55     -33.1427      1.00000
     56     -33.1335      1.00000
     57     -33.1246      1.00000
     58     -33.1237      1.00000
     59     -33.1138      1.00000
     60     -33.1048      1.00000
     61     -33.1022      1.00000
     62     -33.0922      1.00000
     63     -33.0888      1.00000
     64     -33.0854      1.00000
     65     -33.0837      1.00000
     66     -33.0759      1.00000
     67     -33.0739      1.00000
     68     -33.0715      1.00000
     69     -33.0654      1.00000
     70     -33.0619      1.00000
     71     -33.0605      1.00000
     72     -33.0560      1.00000
     73     -33.0542      1.00000
     74     -33.0409      1.00000
     75     -33.0368      1.00000
     76     -33.0348      1.00000
     77     -33.0290      1.00000
     78     -33.0250      1.00000
     79     -33.0212      1.00000
     80     -33.0167      1.00000
     81     -33.0116      1.00000
     82     -33.0075      1.00000
     83     -33.0029      1.00000
     84     -32.9997      1.00000
     85     -32.9962      1.00000
     86     -32.9924      1.00000
     87     -32.9887      1.00000
     88     -32.9797      1.00000
     89     -32.9753      1.00000
     90     -32.9691      1.00000
     91     -32.9637      1.00000
     92     -32.9593      1.00000
     93     -32.9566      1.00000
     94     -32.9509      1.00000
     95     -32.9472      1.00000
     96     -32.9440      1.00000
     97     -32.9426      1.00000
     98     -32.9389      1.00000
     99     -32.9257      1.00000
    100     -32.9188      1.00000
    101     -32.9138      1.00000
    102     -32.9054      1.00000
    103     -32.8988      1.00000
    104     -32.8950      1.00000
    105     -32.8931      1.00000
    106     -32.8860      1.00000
    107     -32.8832      1.00000
    108     -32.8778      1.00000
    109     -32.8739      1.00000
    110     -32.8704      1.00000
    111     -32.8646      1.00000
    112     -32.8586      1.00000
    113     -32.8516      1.00000
    114     -32.8460      1.00000
    115     -32.8346      1.00000
    116     -32.8326      1.00000
    117     -32.8275      1.00000
    118     -32.8109      1.00000
    119     -32.8091      1.00000
    120     -32.7888      1.00000
    121     -32.7811      1.00000
    122     -32.7582      1.00000
    123     -32.7486      1.00000
    124     -32.7393      1.00000
    125     -32.7254      1.00000
    126     -32.7151      1.00000
    127     -32.6990      1.00000
    128     -32.6849      1.00000
    129     -32.6755      1.00000
    130     -32.6647      1.00000
    131     -32.6553      1.00000
    132     -32.6477      1.00000
    133     -32.6351      1.00000
    134     -32.6214      1.00000
    135     -32.6126      1.00000
    136     -32.6049      1.00000
    137     -32.6036      1.00000
    138     -32.5525      1.00000
    139     -32.5473      1.00000
    140     -32.4701      1.00000
    141     -25.8980      1.00000
    142     -17.1680      1.00000
    143     -16.8287      1.00000
    144     -16.7954      1.00000
    145     -16.7652      1.00000
    146     -16.7078      1.00000
    147     -16.5981      1.00000
    148     -16.5655      1.00000
    149     -16.5051      1.00000
    150     -16.4769      1.00000
    151     -16.4516      1.00000
    152     -16.4116      1.00000
    153     -16.2835      1.00000
    154     -16.2585      1.00000
    155     -16.2277      1.00000
    156     -16.1543      1.00000
    157     -16.0983      1.00000
    158     -16.0872      1.00000
    159     -16.0084      1.00000
    160     -15.9897      1.00000
    161     -15.9717      1.00000
    162     -15.9644      1.00000
    163     -15.9431      1.00000
    164     -15.9385      1.00000
    165     -15.9250      1.00000
    166     -15.8928      1.00000
    167     -15.8746      1.00000
    168     -15.8699      1.00000
    169     -15.8518      1.00000
    170     -15.8455      1.00000
    171     -15.8358      1.00000
    172     -15.8275      1.00000
    173     -15.8123      1.00000
    174     -15.7998      1.00000
    175     -15.7885      1.00000
    176     -15.7813      1.00000
    177     -15.7608      1.00000
    178     -15.7308      1.00000
    179     -15.6962      1.00000
    180     -15.6884      1.00000
    181     -15.6746      1.00000
    182     -15.6585      1.00000
    183     -15.6266      1.00000
    184     -15.6229      1.00000
    185     -15.6091      1.00000
    186     -15.5930      1.00000
    187     -15.5740      1.00000
    188     -15.5551      1.00000
    189     -15.5514      1.00000
    190     -15.5336      1.00000
    191     -15.5283      1.00000
    192     -15.5160      1.00000
    193     -15.5024      1.00000
    194     -15.4890      1.00000
    195     -15.4719      1.00000
    196     -15.4557      1.00000
    197     -15.4432      1.00000
    198     -15.4335      1.00000
    199     -15.4225      1.00000
    200     -15.4110      1.00000
    201     -15.4062      1.00000
    202     -15.3861      1.00000
    203     -15.3807      1.00000
    204     -15.3463      1.00000
    205     -15.3248      1.00000
    206     -15.2825      1.00000
    207     -15.2557      1.00000
    208     -15.2249      1.00000
    209     -15.0468      1.00000
    210     -15.0124      1.00000
    211     -14.9197      1.00000
    212     -13.9324      1.00000
    213      -6.3634      1.00000
    214      -6.2277      1.00000
    215      -4.2272      1.00000
    216      -3.1243      1.00000
    217      -3.0790      1.00000
    218      -3.0151      1.00000
    219      -3.0006      1.00000
    220      -2.9902      1.00000
    221      -2.9657      1.00000
    222      -2.9564      1.00000
    223      -2.9340      1.00000
    224      -2.9145      1.00000
    225      -2.8856      1.00000
    226      -2.8834      1.00000
    227      -2.8528      1.00000
    228      -2.8448      1.00000
    229      -2.8146      1.00000
    230      -2.7958      1.00000
    231      -2.7726      1.00000
    232      -2.7383      1.00000
    233      -2.7257      1.00000
    234      -2.6945      1.00000
    235      -2.6119      1.00000
    236      -2.5393      1.00000
    237      -2.5019      1.00000
    238      -2.4486      1.00000
    239      -2.3870      1.00000
    240      -2.3667      1.00000
    241      -2.3247      1.00000
    242      -2.3141      1.00000
    243      -2.2760      1.00000
    244      -2.2002      1.00000
    245      -2.1642      1.00000
    246      -2.1282      1.00000
    247      -2.1083      1.00000
    248      -2.0492      1.00000
    249      -2.0405      1.00000
    250      -2.0121      1.00000
    251      -1.9756      1.00000
    252      -1.9551      1.00000
    253      -1.9384      1.00000
    254      -1.9333      1.00000
    255      -1.9281      1.00000
    256      -1.9048      1.00000
    257      -1.8966      1.00000
    258      -1.8639      1.00000
    259      -1.8476      1.00000
    260      -1.8356      1.00000
    261      -1.8273      1.00000
    262      -1.7982      1.00000
    263      -1.7710      1.00000
    264      -1.7551      1.00000
    265      -1.7427      1.00000
    266      -1.7281      1.00000
    267      -1.7198      1.00000
    268      -1.7056      1.00000
    269      -1.6959      1.00000
    270      -1.6709      1.00000
    271      -1.6498      1.00000
    272      -1.6265      1.00000
    273      -1.6128      1.00000
    274      -1.5948      1.00000
    275      -1.5627      1.00000
    276      -1.5402      1.00000
    277      -1.5333      1.00000
    278      -1.4932      1.00000
    279      -1.4831      1.00000
    280      -1.4515      1.00000
    281      -1.3980      1.00000
    282      -1.3517      1.00000
    283      -1.3428      1.00000
    284      -1.3270      1.00000
    285      -1.2800      1.00000
    286      -1.2703      1.00000
    287      -1.2615      1.00000
    288      -1.2140      1.00000
    289      -1.2116      1.00000
    290      -1.1956      1.00000
    291      -1.1910      1.00000
    292      -1.1755      1.00000
    293      -1.1654      1.00000
    294      -1.1532      1.00000
    295      -1.1340      1.00000
    296      -1.1164      1.00000
    297      -1.1076      1.00000
    298      -1.0977      1.00000
    299      -1.0819      1.00000
    300      -1.0729      1.00000
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    303      -1.0392      1.00000
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    306      -0.9894      1.00000
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    429       6.3761      0.00000
    430       6.4664      0.00000
    431       6.7852      0.00000
    432       6.8699      0.00000
    433       6.9083      0.00000
    434       6.9386      0.00000
    435       6.9446      0.00000
    436       6.9512      0.00000
    437       6.9722      0.00000
    438       6.9783      0.00000
    439       6.9872      0.00000
    440       7.0169      0.00000
    441       7.0632      0.00000
    442       7.0782      0.00000
    443       7.0951      0.00000
    444       7.1053      0.00000
    445       7.1160      0.00000
    446       7.1240      0.00000
    447       7.1320      0.00000
    448       7.1424      0.00000
    449       7.1567      0.00000
    450       7.1836      0.00000
    451       7.1947      0.00000
    452       7.2045      0.00000
    453       7.2182      0.00000
    454       7.2551      0.00000
    455       7.2669      0.00000
    456       7.2741      0.00000
    457       7.2836      0.00000
    458       7.2910      0.00000
    459       7.3022      0.00000
    460       7.3191      0.00000
    461       7.3346      0.00000
    462       7.3590      0.00000
    463       7.3694      0.00000
    464       7.3929      0.00000
    465       7.4008      0.00000
    466       7.4260      0.00000
    467       7.4404      0.00000
    468       7.4510      0.00000
    469       7.4620      0.00000
    470       7.4853      0.00000
    471       7.4964      0.00000
    472       7.5170      0.00000
    473       7.5270      0.00000
    474       7.5376      0.00000
    475       7.5561      0.00000
    476       7.5685      0.00000
    477       7.5952      0.00000
    478       7.6075      0.00000
    479       7.6216      0.00000
    480       7.6271      0.00000
    481       7.6380      0.00000
    482       7.6648      0.00000
    483       7.6898      0.00000
    484       7.7102      0.00000
    485       7.7185      0.00000
    486       7.7314      0.00000
    487       7.7428      0.00000
    488       7.7990      0.00000
    489       7.8145      0.00000
    490       7.8623      0.00000
    491       7.8743      0.00000
    492       7.8960      0.00000
    493       7.9050      0.00000
    494       7.9325      0.00000
    495       7.9582      0.00000
    496       7.9665      0.00000
    497       7.9778      0.00000
    498       8.0094      0.00000
    499       8.0182      0.00000
    500       8.0351      0.00000
    501       8.0510      0.00000
    502       8.0751      0.00000
    503       8.0800      0.00000
    504       8.1279      0.00000
    505       8.1811      0.00000
    506       8.2280      0.00000
    507       8.2552      0.00000
    508       8.3099      0.00000
    509       8.3207      0.00000
    510       8.3252      0.00000
    511       8.3556      0.00000
    512       8.3797      0.00000
    513       8.3995      0.00000
    514       8.4192      0.00000
    515       8.4323      0.00000
    516       8.4471      0.00000
    517       8.4645      0.00000
    518       8.4924      0.00000
    519       8.4995      0.00000
    520       8.5280      0.00000
    521       8.5569      0.00000
    522       8.6108      0.00000
    523       8.6228      0.00000
    524       8.6534      0.00000
    525       8.6796      0.00000
    526       8.7202      0.00000
    527       8.7770      0.00000
    528       8.8243      0.00000
    529       8.8479      0.00000
    530       8.8751      0.00000
    531       8.9304      0.00000
    532       8.9681      0.00000
    533       8.9946      0.00000
    534       9.0479      0.00000
    535       9.0826      0.00000
    536       9.1251      0.00000
    537       9.1712      0.00000
    538       9.1893      0.00000
    539       9.2126      0.00000
    540       9.2220      0.00000
    541       9.2654      0.00000
    542       9.2870      0.00000
    543       9.3048      0.00000
    544       9.3540      0.00000
    545       9.4079      0.00000
    546       9.5256      0.00000
    547       9.5780      0.00000
    548       9.6852      0.00000
    549       9.7081      0.00000
    550       9.7798      0.00000
    551       9.8010      0.00000
    552       9.8464      0.00000
    553       9.8589      0.00000
    554       9.8898      0.00000
    555       9.9059      0.00000
    556       9.9372      0.00000
    557       9.9494      0.00000
    558       9.9822      0.00000
    559       9.9948      0.00000
    560      10.0441      0.00000
    561      10.0615      0.00000
    562      10.0865      0.00000
    563      10.0963      0.00000
    564      10.1106      0.00000
    565      10.1395      0.00000
    566      10.2093      0.00000
    567      10.2407      0.00000
    568      10.2487      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.852 -19.153   0.024   0.008  -0.003  -0.031  -0.011   0.003
-19.153   7.123   0.016   0.006  -0.001   0.003   0.001  -0.000
  0.024   0.016 -23.163   0.037   0.002   7.547  -0.027  -0.002
  0.008   0.006   0.037 -23.184  -0.001  -0.027   7.563   0.001
 -0.003  -0.001   0.002  -0.001 -23.193  -0.002   0.001   7.570
 -0.031   0.003   7.547  -0.027  -0.002   6.395   0.011   0.001
 -0.011   0.001  -0.027   7.563   0.001   0.011   6.385  -0.000
  0.003  -0.000  -0.002   0.001   7.570   0.001  -0.000   6.379
  0.001   0.001  -0.001   0.001   0.015   0.001  -0.000  -0.013
  0.017   0.017   0.027   0.020   0.001  -0.012  -0.016  -0.000
  0.000  -0.004  -0.022   0.006   0.001   0.013  -0.005  -0.001
 -0.001  -0.000   0.001  -0.002  -0.002  -0.000   0.002  -0.003
 -0.007  -0.005  -0.043  -0.014  -0.003   0.025   0.005   0.002
  0.001   0.001  -0.001   0.001   0.019   0.001  -0.000  -0.017
  0.022   0.020   0.032   0.026   0.001  -0.015  -0.020  -0.000
  0.000  -0.004  -0.027   0.008   0.002   0.016  -0.007  -0.001
 -0.001  -0.000   0.001  -0.003  -0.002  -0.000   0.002  -0.004
 -0.009  -0.007  -0.053  -0.017  -0.004   0.031   0.006   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.852 -19.152   0.024   0.008  -0.003  -0.032  -0.011   0.003
-19.152   7.122   0.016   0.006  -0.001   0.003   0.001  -0.000
  0.024   0.016 -23.161   0.038   0.002   7.546  -0.027  -0.002
  0.008   0.006   0.038 -23.183  -0.001  -0.027   7.562   0.001
 -0.003  -0.001   0.002  -0.001 -23.193  -0.002   0.001   7.569
 -0.032   0.003   7.546  -0.027  -0.002   6.396   0.011   0.001
 -0.011   0.001  -0.027   7.562   0.001   0.011   6.385  -0.000
  0.003  -0.000  -0.002   0.001   7.569   0.001  -0.000   6.379
  0.001   0.001  -0.001   0.001   0.015   0.001  -0.000  -0.013
  0.018   0.017   0.027   0.021   0.001  -0.013  -0.016  -0.000
  0.000  -0.004  -0.022   0.006   0.001   0.013  -0.005  -0.001
 -0.001  -0.000   0.001  -0.002  -0.002  -0.000   0.002  -0.003
 -0.008  -0.005  -0.044  -0.015  -0.004   0.025   0.005   0.002
  0.001   0.001  -0.001   0.001   0.019   0.001  -0.000  -0.017
  0.022   0.020   0.033   0.026   0.001  -0.016  -0.020  -0.000
  0.000  -0.004  -0.027   0.008   0.001   0.016  -0.006  -0.001
 -0.001  -0.000   0.001  -0.003  -0.002  -0.000   0.002  -0.004
 -0.010  -0.006  -0.054  -0.018  -0.004   0.031   0.006   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.000   0.000   0.000  -0.001  -0.000   0.000   0.002   0.035  -0.008   0.001  -0.027  -0.002  -0.031   0.007
 -0.135   1.580  -0.007  -0.001   0.001  -0.109  -0.040  -0.003   0.042   0.524  -0.194   0.012  -0.296  -0.027  -0.337   0.131
  0.000  -0.007   1.964   0.000   0.000  -0.075   0.003   0.000  -0.005  -0.082   0.045  -0.002   0.098   0.005   0.072  -0.037
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081   0.000  -0.002  -0.002   0.001   0.002   0.062   0.001  -0.001  -0.001
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.082   0.019  -0.002  -0.000   0.047   0.007  -0.019   0.001   0.000
 -0.001  -0.109  -0.075   0.003   0.000   0.231   0.025   0.002  -0.044  -0.469   0.214  -0.004   0.465   0.029   0.304  -0.135
 -0.000  -0.040   0.003  -0.081   0.000   0.025   0.203   0.000  -0.007  -0.013  -0.040  -0.004   0.303   0.004   0.009   0.031
  0.000  -0.003   0.000   0.000  -0.082   0.002   0.000   0.209   0.076  -0.005   0.001   0.292   0.029  -0.054   0.003  -0.001
  0.002   0.042  -0.005  -0.002   0.019  -0.044  -0.007   0.076   3.185   0.125  -0.073   0.624  -0.014  -1.914  -0.087   0.049
  0.035   0.524  -0.082  -0.002  -0.002  -0.469  -0.013  -0.005   0.125   4.422  -0.780   0.039  -1.436  -0.086  -2.776   0.497
 -0.008  -0.194   0.045   0.001  -0.000   0.214  -0.040   0.001  -0.073  -0.780   8.866   0.004   0.481   0.049   0.493  -5.790
  0.001   0.012  -0.002   0.002   0.047  -0.004  -0.004   0.292   0.624   0.039   0.004   3.334  -0.081  -0.408  -0.026  -0.001
 -0.027  -0.296   0.098   0.062   0.007   0.465   0.303   0.029  -0.014  -1.436   0.481  -0.081  10.349   0.007   0.949  -0.340
 -0.002  -0.027   0.005   0.001  -0.019   0.029   0.004  -0.054  -1.914  -0.086   0.049  -0.408   0.007   1.156   0.060  -0.033
 -0.031  -0.337   0.072  -0.001   0.001   0.304   0.009   0.003  -0.087  -2.776   0.493  -0.026   0.949   0.060   1.769  -0.327
  0.007   0.131  -0.037  -0.001   0.000  -0.135   0.031  -0.001   0.049   0.497  -5.790  -0.001  -0.340  -0.033  -0.327   3.825
 -0.001  -0.010   0.001  -0.001  -0.044   0.003   0.003  -0.194  -0.409  -0.026  -0.001  -2.109   0.054   0.270   0.018  -0.000
  0.023   0.196  -0.082  -0.055  -0.006  -0.300  -0.209  -0.021   0.008   0.946  -0.342   0.054  -6.865  -0.005  -0.641   0.244
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.001   0.001  -0.003  -0.001  -0.002   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.005  -0.002   0.001  -0.004  -0.002  -0.003   0.001
  0.000   0.004  -0.000  -0.000  -0.000  -0.002  -0.001  -0.001   0.005   0.008  -0.003   0.002  -0.008  -0.003  -0.005   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.003  -0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.001  -0.004  -0.008   0.002  -0.002   0.005   0.002   0.004  -0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.002   0.001   0.001  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.004   0.001   0.003  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.001   0.001  -0.002  -0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.234   6.323   1.696  10.253
    2        2.257   6.329   1.805  10.391
    3        2.257   6.330   1.801  10.389
    4        2.229   6.318   1.615  10.162
    5        2.230   6.320   1.624  10.175
    6        2.234   6.323   1.710  10.267
    7        2.229   6.316   1.617  10.162
    8        2.230   6.319   1.619  10.168
    9        2.255   6.332   1.781  10.368
   10        2.235   6.304   1.685  10.224
   11        2.233   6.309   1.681  10.223
   12        2.229   6.316   1.630  10.175
   13        2.231   6.319   1.627  10.177
   14        2.230   6.318   1.617  10.164
   15        2.231   6.324   1.634  10.188
   16        2.230   6.319   1.620  10.169
   17        2.230   6.320   1.621  10.172
   18        2.230   6.319   1.653  10.201
   19        2.228   6.316   1.630  10.174
   20        2.231   6.319   1.629  10.179
   21        2.234   6.329   1.635  10.198
   22        2.230   6.320   1.628  10.177
   23        2.228   6.315   1.609  10.152
   24        2.231   6.322   1.644  10.197
   25        2.230   6.319   1.618  10.167
   26        2.227   6.312   1.615  10.155
   27        2.249   6.324   1.782  10.356
   28        2.231   6.324   1.637  10.192
   29        2.233   6.327   1.634  10.193
   30        2.228   6.301   1.647  10.176
   31        2.229   6.317   1.616  10.162
   32        2.228   6.316   1.615  10.159
   33        2.237   6.329   1.661  10.227
   34        2.231   6.323   1.624  10.177
   35        2.228   6.313   1.617  10.158
   36        1.587   3.531   0.000   5.118
   37        1.581   3.539   0.000   5.120
   38        1.574   3.532   0.000   5.107
   39        1.576   3.556   0.000   5.132
   40        1.576   3.550   0.000   5.125
   41        1.577   3.554   0.000   5.131
   42        1.575   3.552   0.000   5.128
   43        1.577   3.551   0.000   5.128
   44        1.576   3.546   0.000   5.122
   45        1.615   3.290   0.000   4.905
   46        1.598   3.512   0.000   5.109
   47        1.585   3.561   0.000   5.146
   48        1.574   3.538   0.000   5.112
   49        1.575   3.558   0.000   5.133
   50        1.576   3.553   0.000   5.129
   51        1.578   3.562   0.000   5.140
   52        1.575   3.552   0.000   5.128
   53        1.575   3.546   0.000   5.121
   54        1.589   3.521   0.000   5.110
   55        1.576   3.551   0.000   5.127
   56        1.576   3.555   0.000   5.131
   57        1.573   3.520   0.000   5.093
   58        1.576   3.552   0.000   5.129
   59        1.576   3.552   0.000   5.128
   60        1.577   3.540   0.000   5.117
   61        1.576   3.548   0.000   5.124
   62        1.576   3.551   0.000   5.127
   63        1.616   3.284   0.000   4.900
   64        1.576   3.552   0.000   5.128
   65        1.574   3.547   0.000   5.121
   66        1.584   3.565   0.000   5.149
   67        1.575   3.542   0.000   5.117
   68        1.577   3.561   0.000   5.138
   69        1.596   3.495   0.000   5.092
   70        1.577   3.556   0.000   5.133
   71        1.573   3.536   0.000   5.109
   72        1.577   3.554   0.000   5.132
   73        1.578   3.554   0.000   5.132
   74        1.577   3.554   0.000   5.130
   75        1.576   3.551   0.000   5.127
   76        1.577   3.555   0.000   5.132
   77        1.576   3.547   0.000   5.123
   78        1.577   3.554   0.000   5.131
   79        1.576   3.551   0.000   5.127
   80        1.576   3.547   0.000   5.122
   81        1.581   3.568   0.000   5.148
   82        1.577   3.554   0.000   5.131
   83        1.578   3.557   0.000   5.135
   84        1.577   3.551   0.000   5.127
   85        1.577   3.557   0.000   5.134
   86        1.575   3.545   0.000   5.121
   87        1.578   3.553   0.000   5.131
   88        1.576   3.548   0.000   5.124
   89        1.576   3.547   0.000   5.122
   90        1.576   3.550   0.000   5.126
   91        1.575   3.550   0.000   5.126
   92        1.576   3.549   0.000   5.125
   93        1.577   3.557   0.000   5.134
   94        1.576   3.546   0.000   5.122
   95        1.576   3.550   0.000   5.127
   96        1.578   3.554   0.000   5.131
   97        1.575   3.548   0.000   5.123
   98        1.575   3.548   0.000   5.123
   99        1.581   3.551   0.000   5.132
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.577   3.557   0.000   5.134
  103        1.578   3.551   0.000   5.128
  104        1.575   3.545   0.000   5.121
  105        1.579   3.569   0.000   5.148
  106        1.576   3.549   0.000   5.125
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.827 476.164  57.878 725.870



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000  -0.000
    3        0.000  -0.000  -0.000  -0.000
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.003
   10       -0.000   0.000  -0.005  -0.005
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000   0.000   0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.001   0.006   0.007
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.001   0.001
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.003   0.003
   34       -0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.018   0.000   0.018
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.003   0.000  -0.003
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.001   0.036   0.000   0.037
   46        0.001   0.015   0.000   0.017
   47        0.000   0.001   0.000   0.002
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.037   0.000  -0.038
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.031   0.000  -0.032
   64        0.000   0.000   0.000   0.000
   65        0.000   0.009   0.000   0.010
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.009   0.000  -0.010
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72       -0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83        0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.002   0.000  -0.002
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.001   0.000   0.001
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.002   0.003   0.000
 
    CHARGE:  cpu time    0.1244: real time    0.1276
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORHF :  cpu time  114.6972: real time  116.5810
    FORNL :  cpu time    0.8104: real time    0.8145
    STRESS:  cpu time    2.4395: real time    2.4461
    FORCOR:  cpu time    0.3493: real time    0.3496
    FORHAR:  cpu time    0.0447: real time    0.0447
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21652.88571-21468.48872-14825.77585   155.17179   448.74748   436.23538
  Hartree  7189.58277  7283.35894 11589.62110    59.97574   257.72952   271.10672
  E(xc)   -3311.15318 -3310.93114 -3309.64239     0.29945     0.45118     0.35090
  Local     172.25417   -92.91184-10989.57173  -194.92634  -694.87168  -697.39256
  n-local -1036.66541 -1038.95666 -1039.20649    -1.54567    -4.98931    -2.23003
  augment  2305.98735  2305.32221  2303.24765    -1.54238     1.13963     0.23704
  Kinetic 15836.67985 15830.79252 15793.57525   -18.68817    -4.39228    -6.98800
  Fock    -2680.33747 -2681.01786 -2682.74875    -0.22185    -2.11451    -1.07869
  -------------------------------------------------------------------------------------
  Total      -7.29442    -3.58933     8.74202    -1.47743     1.70005     0.24078
  in kB      -9.51841    -4.68367    11.40737    -1.92788     2.21837     0.31419
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.235E+02 0.969E+02 -.117E+02   0.230E+02 -.965E+02 0.117E+02   0.192E-01 -.251E+01 -.889E+00   0.161E-01 -.374E-02 -.327E-02
   0.650E+00 -.211E+03 0.203E+02   -.123E+01 0.208E+03 -.214E+02   -.239E+00 -.253E+01 -.136E+01   0.512E-02 -.881E-02 -.168E-02
   0.209E+03 -.124E+01 -.152E+02   -.205E+03 0.137E+01 0.169E+02   0.207E+01 0.300E+00 0.147E+01   0.415E-03 0.383E-02 -.940E-02
   0.190E+02 0.238E+02 0.408E+01   -.188E+02 -.240E+02 -.406E+01   -.964E-01 -.498E+00 0.114E+00   -.551E-02 -.335E-02 -.415E-02
   0.335E+02 -.469E+02 -.958E+01   -.337E+02 0.469E+02 0.941E+01   -.544E-01 -.613E+00 -.244E+00   0.310E-02 -.546E-03 -.675E-02
   -.742E+02 0.518E+01 0.516E+01   0.750E+02 -.491E+01 -.537E+01   0.263E+01 -.886E-01 0.516E+00   -.161E-01 -.397E-02 -.618E-02
   -.266E+01 0.263E+02 0.564E+01   0.289E+01 -.263E+02 -.580E+01   0.523E+00 0.410E-01 0.158E+00   -.106E-01 0.647E-02 0.680E-03
   -.483E+02 -.879E+01 0.191E+00   0.485E+02 0.873E+01 -.841E-01   -.251E+00 0.283E+00 0.216E-01   -.864E-02 0.165E-03 -.371E-02
   -.188E+01 0.175E+02 -.300E+03   0.148E+01 -.165E+02 0.298E+03   -.203E+00 0.152E+01 -.209E+01   0.986E-02 -.460E-02 -.141E-01
   -.152E+02 0.566E+02 -.122E+03   0.146E+02 -.593E+02 0.122E+03   0.393E-01 -.164E+01 0.170E+01   0.181E-01 0.505E-02 0.129E-02
   -.720E+01 -.890E+02 -.223E+02   0.710E+01 0.870E+02 0.212E+02   0.193E+00 -.239E+01 -.438E-01   0.121E-01 -.367E-03 -.139E-02
   0.819E+02 -.177E+02 -.314E+02   -.818E+02 0.178E+02 0.318E+02   0.570E+00 0.523E+00 0.472E+00   0.455E-02 0.237E-02 -.464E-02
   0.492E+02 0.151E+02 -.691E+02   -.496E+02 -.153E+02 0.685E+02   -.270E+00 0.287E+00 -.885E+00   -.390E-02 0.521E-03 -.484E-02
   0.195E+02 0.255E+01 -.438E+01   -.196E+02 -.261E+01 0.419E+01   0.301E-01 0.330E+00 0.606E-01   -.212E-02 -.265E-02 -.734E-02
   -.483E+02 -.169E+02 -.290E+02   0.484E+02 0.168E+02 0.296E+02   0.556E+00 -.891E-01 0.391E+00   -.129E-01 -.540E-02 -.614E-02
   -.152E+02 0.151E+02 -.350E+02   0.160E+02 -.149E+02 0.349E+02   0.323E+00 -.232E+00 -.101E+00   -.135E-01 -.209E-02 -.923E-02
   -.325E+02 -.102E+02 -.206E+02   0.325E+02 0.974E+01 0.206E+02   0.757E-01 -.285E+00 -.197E-01   -.121E-01 0.591E-02 -.108E-01
   0.987E+01 -.311E+02 0.130E+02   -.877E+01 0.302E+02 -.121E+02   0.665E+00 -.938E+00 0.466E+00   0.780E-02 -.660E-03 0.754E-02
   -.144E+02 0.206E+02 -.161E+02   0.135E+02 -.197E+02 0.167E+02   -.101E+01 0.214E+00 -.269E-01   0.156E-01 -.192E-02 0.734E-02
   0.255E+02 -.918E+01 -.316E+02   -.252E+02 0.913E+01 0.313E+02   0.472E+00 -.666E+00 -.557E+00   0.175E-01 0.107E-02 -.325E-03
   0.246E+02 -.133E+02 0.175E+02   -.248E+02 0.133E+02 -.176E+02   0.378E-01 -.358E+00 0.146E+00   -.104E-01 -.200E-02 0.101E-01
   0.171E+02 0.202E+02 0.194E+02   -.168E+02 -.201E+02 -.189E+02   0.162E+00 0.111E+00 0.421E+00   -.147E-01 0.237E-02 0.474E-02
   0.273E+02 -.371E+01 0.697E+01   -.270E+02 0.371E+01 -.689E+01   0.533E+00 -.261E+00 0.858E-01   -.105E-01 0.679E-03 0.598E-03
   -.352E+02 -.191E+01 -.868E+01   0.344E+02 0.228E+01 0.767E+01   -.676E+00 0.641E+00 -.294E+00   0.118E-02 -.336E-02 0.837E-02
   -.372E+01 -.337E+01 -.213E+02   0.422E+01 0.318E+01 0.214E+02   0.375E+00 -.676E-01 -.398E-01   -.567E-03 -.825E-03 0.348E-02
   -.129E+02 -.121E+02 -.220E+02   0.129E+02 0.121E+02 0.213E+02   0.314E+00 0.462E+00 -.155E+00   -.413E-02 0.287E-02 0.182E-02
   -.231E+02 -.191E+02 0.310E+03   0.223E+02 0.192E+02 -.306E+03   -.239E+01 -.260E+00 0.160E+01   0.149E-01 0.480E-02 0.132E-01
   -.889E+01 0.286E+02 0.361E+02   0.849E+01 -.287E+02 -.364E+02   -.106E+00 -.828E+00 -.118E+00   0.119E-01 0.392E-02 0.173E-02
   0.165E+02 -.210E+02 0.393E+02   -.168E+02 0.212E+02 -.395E+02   0.314E+00 0.405E+00 -.622E-01   0.768E-02 -.912E-02 0.976E-02
   0.126E+03 0.246E+02 0.524E+02   -.123E+03 -.241E+02 -.513E+02   0.172E+01 0.471E+00 0.617E+00   -.151E-01 0.243E-02 0.558E-02
   0.941E+01 0.666E+01 0.147E+02   -.942E+01 -.674E+01 -.151E+02   0.222E+00 -.113E+00 -.101E+00   -.150E-01 0.631E-02 0.740E-02
   0.814E+01 -.149E+02 0.422E+01   -.788E+01 0.146E+02 -.456E+01   -.388E-02 0.831E-01 -.880E-01   -.746E-02 -.101E-01 0.584E-02
   -.821E+02 0.869E+01 0.131E+03   0.844E+02 -.849E+01 -.132E+03   0.691E+00 0.239E+00 -.120E+01   0.946E-03 0.205E-02 0.979E-02
   -.370E+01 0.140E+02 0.383E+02   0.420E+01 -.142E+02 -.380E+02   0.323E+00 -.132E+00 0.448E+00   0.456E-02 0.698E-02 0.261E-02
   -.338E+02 -.277E+02 0.491E+02   0.336E+02 0.281E+02 -.488E+02   0.109E+00 0.290E+00 0.410E-01   0.801E-03 -.692E-02 0.226E-02
   0.216E+02 -.266E+00 -.113E+03   -.241E+02 0.131E+01 0.114E+03   0.236E+01 -.597E+00 -.614E+00   0.669E-02 -.233E-04 -.102E-01
   -.536E+01 0.108E+03 0.988E+02   0.518E+01 -.118E+03 -.106E+03   0.212E+00 0.771E+01 0.606E+01   0.878E-02 -.145E-02 0.546E-02
   -.101E+02 -.459E+02 0.744E+02   0.112E+02 0.442E+02 -.828E+02   -.994E+00 0.179E+01 0.723E+01   0.279E-02 -.728E-02 -.484E-02
   0.518E+02 -.193E+02 0.685E+02   -.526E+02 0.213E+02 -.766E+02   0.699E+00 -.171E+01 0.690E+01   0.608E-03 0.436E-02 -.419E-02
   0.301E+02 0.397E+01 0.855E+02   -.317E+02 -.256E+01 -.918E+02   0.155E+01 -.136E+01 0.527E+01   -.319E-02 0.214E-03 -.350E-02
   0.343E+02 -.251E+02 0.973E+02   -.356E+02 0.266E+02 -.105E+03   0.127E+01 -.128E+01 0.675E+01   0.912E-03 -.228E-02 -.394E-02
   -.112E+02 0.339E+01 0.794E+02   0.896E+01 -.390E+01 -.868E+02   0.209E+01 0.419E+00 0.643E+01   -.963E-02 -.362E-02 -.424E-02
   0.190E+01 0.216E+02 0.824E+02   -.322E+01 -.230E+02 -.889E+02   0.124E+01 0.122E+01 0.582E+01   -.731E-02 0.524E-02 -.415E-02
   0.476E+01 -.331E+01 0.934E+02   -.719E+01 0.299E+01 -.101E+03   0.226E+01 0.336E+00 0.687E+01   -.627E-02 0.656E-03 -.597E-02
   0.136E+03 0.817E+02 -.452E+01   -.167E+03 -.117E+03 -.247E+01   0.281E+02 0.329E+02 0.660E+01   0.670E-02 0.281E-04 -.290E-02
   -.110E+02 0.270E+03 -.176E+03   0.956E+01 -.288E+03 0.190E+03   0.143E+01 0.152E+02 -.116E+02   0.683E-02 -.974E-04 0.339E-03
   0.143E+02 0.624E+02 -.712E+02   -.164E+02 -.732E+02 0.761E+02   0.191E+01 0.912E+01 -.431E+01   0.419E-02 0.349E-02 -.989E-03
   0.634E+02 -.276E+02 -.131E+03   -.649E+02 0.267E+02 0.140E+03   0.113E+01 0.105E+01 -.848E+01   0.831E-02 -.178E-02 -.245E-02
   0.904E+02 0.445E+02 -.102E+03   -.939E+02 -.447E+02 0.107E+03   0.297E+01 0.721E-01 -.464E+01   -.229E-02 0.685E-03 -.234E-02
   -.173E+02 0.252E+02 -.105E+03   0.199E+02 -.277E+02 0.112E+03   -.237E+01 0.204E+01 -.590E+01   0.249E-03 0.116E-02 -.332E-02
   -.197E+02 -.256E+02 -.117E+03   0.183E+02 0.268E+02 0.125E+03   0.122E+01 -.104E+01 -.715E+01   -.600E-02 -.275E-02 -.723E-02
   -.430E+02 0.134E+02 -.101E+03   0.443E+02 -.129E+02 0.108E+03   -.128E+01 -.311E+00 -.594E+01   -.369E-02 -.104E-02 -.478E-02
   -.117E+02 -.858E+01 -.103E+03   0.121E+02 0.897E+01 0.111E+03   -.373E+00 -.127E+00 -.658E+01   -.517E-02 0.112E-02 -.116E-02
   0.101E+02 -.229E+02 0.130E+03   -.139E+02 0.260E+02 -.133E+03   0.361E+01 -.300E+01 0.302E+01   0.564E-02 0.638E-02 0.652E-02
   -.654E+01 0.190E+02 -.653E+02   0.660E+01 -.176E+02 0.720E+02   0.356E-01 -.141E+01 -.608E+01   0.555E-02 0.364E-02 0.227E-03
   -.733E+01 -.564E+02 -.731E+02   0.842E+01 0.585E+02 0.814E+02   -.952E+00 -.196E+01 -.720E+01   0.493E-02 -.459E-02 0.190E-02
   0.541E+02 -.245E+01 -.835E+02   -.539E+02 0.243E+01 0.933E+02   -.348E+00 0.477E-01 -.866E+01   0.425E-02 0.264E-02 0.516E-02
   0.952E+01 0.103E+02 -.935E+02   -.917E+01 -.101E+02 0.101E+03   -.384E+00 -.866E-01 -.663E+01   -.250E-03 0.104E-02 0.213E-02
   0.579E+01 -.108E+02 -.894E+02   -.501E+01 0.106E+02 0.961E+02   -.791E+00 0.917E-01 -.580E+01   0.124E-02 -.475E-02 0.346E-02
   -.510E+02 0.239E+01 -.699E+02   0.558E+02 -.203E+01 0.758E+02   -.432E+01 -.413E+00 -.508E+01   -.806E-02 0.356E-03 0.121E-02
   -.135E+02 -.869E+01 -.948E+02   0.146E+02 0.101E+02 0.102E+03   -.100E+01 -.133E+01 -.651E+01   -.652E-02 0.407E-02 0.404E-02
   -.104E+02 0.962E+01 -.855E+02   0.103E+02 -.115E+02 0.924E+02   -.164E-01 0.174E+01 -.597E+01   -.581E-02 -.496E-02 0.112E-02
   -.703E+02 -.172E+03 0.120E+02   0.970E+02 0.212E+03 -.604E+01   -.246E+02 -.363E+02 -.560E+01   0.675E-02 0.335E-02 -.284E-02
   0.168E+02 0.806E+01 0.110E+03   -.172E+02 -.496E+01 -.118E+03   0.266E+00 -.284E+01 0.673E+01   0.493E-02 -.232E-02 -.324E-02
   0.399E+02 -.455E+02 0.123E+03   -.410E+02 0.464E+02 -.131E+03   0.796E+00 -.680E+00 0.733E+01   0.595E-02 -.761E-02 -.102E-03
   -.464E+02 -.141E+02 0.636E+02   0.560E+02 0.158E+02 -.671E+02   -.846E+01 -.166E+01 0.307E+01   -.110E-01 -.981E-03 -.261E-02
   -.174E+01 0.222E+02 0.110E+03   0.254E+01 -.233E+02 -.118E+03   -.718E+00 0.945E+00 0.690E+01   -.925E-02 0.260E-02 0.479E-03
   0.913E+01 -.277E+02 0.939E+02   -.964E+01 0.299E+02 -.100E+03   0.351E+00 -.207E+01 0.531E+01   -.484E-02 0.495E-03 0.110E-02
   -.286E+03 0.444E+02 0.180E+03   0.306E+03 -.476E+02 -.192E+03   -.171E+02 0.293E+01 0.104E+02   -.453E-02 0.191E-02 0.184E-02
   -.293E+02 0.112E+02 0.100E+03   0.306E+02 -.925E+01 -.107E+03   -.109E+01 -.185E+01 0.534E+01   0.493E-02 0.132E-02 0.119E-02
   -.398E+02 -.959E+02 0.120E+03   0.392E+02 0.101E+03 -.127E+03   0.696E+00 -.424E+01 0.687E+01   -.226E-02 -.295E-02 -.425E-02
   0.987E+01 -.399E+02 0.140E+03   -.107E+02 0.404E+02 -.147E+03   0.889E+00 -.420E+00 0.655E+01   0.355E-02 -.217E-02 0.408E-02
   -.142E+02 0.609E+02 0.160E+03   0.147E+02 -.638E+02 -.168E+03   -.165E+00 0.243E+01 0.708E+01   0.450E-02 0.283E-02 0.228E-02
   0.104E+02 0.414E+01 0.120E+03   -.115E+02 -.464E+01 -.128E+03   0.109E+01 0.295E+00 0.713E+01   0.599E-02 0.336E-03 0.204E-02
   0.268E+02 -.191E+02 0.121E+03   -.275E+02 0.199E+02 -.129E+03   0.552E+00 -.986E+00 0.642E+01   -.526E-02 0.439E-03 0.453E-02
   0.243E+02 0.278E+01 0.101E+03   -.248E+02 -.174E+01 -.108E+03   0.284E+00 -.800E+00 0.537E+01   -.800E-02 0.304E-02 0.473E-02
   0.835E+01 0.714E+00 0.111E+03   -.835E+01 -.668E+00 -.118E+03   -.112E+00 -.176E+00 0.645E+01   -.454E-02 0.126E-02 0.214E-02
   -.315E+02 -.251E+02 0.144E+03   0.325E+02 0.268E+02 -.152E+03   -.993E+00 -.169E+01 0.718E+01   0.109E-02 0.351E-03 0.676E-02
   0.691E+00 0.141E+02 0.130E+03   -.171E+01 -.138E+02 -.137E+03   0.762E+00 0.146E+00 0.622E+01   0.171E-02 -.177E-03 0.297E-02
   -.260E+02 -.620E+01 0.112E+03   0.286E+02 0.607E+01 -.119E+03   -.253E+01 0.223E+00 0.637E+01   0.362E-02 -.190E-02 0.383E-02
   -.315E+02 0.123E+01 -.124E+03   0.335E+02 -.141E+01 0.137E+03   -.169E+01 0.178E+00 -.103E+02   0.729E-02 0.611E-03 0.376E-02
   -.106E+02 0.177E+02 -.101E+03   0.119E+02 -.187E+02 0.108E+03   -.120E+01 0.872E+00 -.589E+01   0.985E-02 -.124E-02 0.767E-03
   0.144E+02 0.260E+02 -.100E+03   -.152E+02 -.301E+02 0.107E+03   0.752E+00 0.356E+01 -.589E+01   0.565E-02 -.166E-02 0.246E-02
   0.322E+02 0.917E+01 -.953E+02   -.334E+02 -.105E+02 0.104E+03   0.104E+01 0.117E+01 -.717E+01   -.764E-02 0.218E-03 0.575E-02
   0.246E+02 0.890E+00 -.888E+02   -.262E+02 -.746E+00 0.953E+02   0.142E+01 0.170E+00 -.564E+01   -.838E-02 -.414E-03 0.206E-02
   -.200E+02 0.910E+01 -.964E+02   0.228E+02 -.106E+02 0.104E+03   -.265E+01 0.153E+01 -.656E+01   -.252E-02 -.458E-02 0.426E-02
   -.865E+01 -.101E+02 -.743E+02   0.929E+01 0.114E+02 0.792E+02   -.690E+00 -.133E+01 -.399E+01   0.131E-02 -.119E-02 0.111E-02
   -.106E+02 -.708E+01 -.124E+03   0.112E+02 0.845E+01 0.133E+03   -.713E+00 -.112E+01 -.777E+01   -.476E-03 0.432E-02 0.601E-04
   0.190E+02 -.873E+01 -.961E+02   -.222E+02 0.100E+02 0.103E+03   0.295E+01 -.127E+01 -.597E+01   -.416E-02 -.164E-02 0.550E-02
   0.199E+02 -.231E+02 -.165E+03   -.197E+02 0.245E+02 0.174E+03   0.167E-01 -.137E+01 -.798E+01   0.440E-02 0.228E-02 -.461E-02
   0.317E+02 0.254E+02 -.137E+03   -.326E+02 -.262E+02 0.143E+03   0.767E+00 0.949E+00 -.514E+01   0.785E-02 -.532E-03 -.723E-03
   0.817E+01 -.213E+02 -.993E+02   -.723E+01 0.224E+02 0.105E+03   -.769E+00 -.837E+00 -.515E+01   0.651E-02 -.108E-02 -.124E-03
   -.110E+02 -.118E+01 -.109E+03   0.132E+02 0.650E+00 0.116E+03   -.180E+01 0.461E+00 -.609E+01   -.489E-02 -.562E-03 -.382E-03
   0.767E+01 -.684E+01 -.131E+03   -.790E+01 0.804E+01 0.140E+03   0.675E-01 -.110E+01 -.792E+01   -.872E-02 -.406E-03 -.352E-02
   0.625E+01 0.472E+01 -.110E+03   -.582E+01 -.497E+01 0.118E+03   -.715E+00 0.249E+00 -.677E+01   -.374E-02 0.124E-03 -.526E-02
   -.470E+02 0.246E+02 -.157E+03   0.481E+02 -.276E+02 0.165E+03   -.121E+01 0.270E+01 -.666E+01   0.186E-03 -.415E-02 -.333E-02
   -.474E+02 -.926E+01 -.121E+03   0.488E+02 0.113E+02 0.127E+03   -.930E+00 -.172E+01 -.504E+01   -.268E-03 -.159E-02 -.702E-03
   -.126E+02 -.268E+02 -.108E+03   0.124E+02 0.281E+02 0.115E+03   -.159E+00 -.939E+00 -.630E+01   0.436E-02 0.623E-03 -.191E-02
   -.423E+01 0.317E+02 0.145E+03   0.415E+01 -.342E+02 -.160E+03   0.970E-01 0.218E+01 0.128E+02   0.611E-02 -.175E-02 0.104E-02
   0.449E+01 -.623E+01 0.333E+02   -.580E+01 0.584E+01 -.363E+02   0.137E+01 0.501E+00 0.264E+01   0.804E-02 -.373E-02 0.277E-02
   -.137E+02 -.139E+02 0.832E+02   0.149E+02 0.140E+02 -.906E+02   -.860E+00 0.669E-01 0.643E+01   0.190E-02 0.472E-03 0.211E-02
   0.890E+01 -.598E+01 0.845E+02   -.801E+01 0.593E+01 -.896E+02   -.931E+00 0.360E-01 0.438E+01   0.419E-03 0.440E-03 0.341E-02
   0.178E+02 0.238E+02 0.128E+03   -.186E+02 -.255E+02 -.138E+03   0.676E+00 0.157E+01 0.843E+01   -.183E-02 -.671E-03 0.367E-02
   -.172E+02 -.175E+02 0.998E+02   0.194E+02 0.193E+02 -.107E+03   -.142E+01 -.163E+01 0.630E+01   -.165E-02 -.469E-03 -.138E-02
   -.146E+01 -.357E+02 0.822E+02   0.270E+00 0.390E+02 -.878E+02   0.105E+01 -.296E+01 0.478E+01   -.518E-02 -.669E-03 0.453E-02
   -.113E+02 0.234E-01 0.101E+03   0.121E+02 0.365E+00 -.108E+03   -.959E+00 -.409E+00 0.648E+01   -.597E-02 0.479E-04 0.309E-03
   -.206E+02 0.290E+02 0.992E+02   0.218E+02 -.319E+02 -.106E+03   -.101E+01 0.260E+01 0.608E+01   -.611E-02 0.130E-02 -.357E-03
 -----------------------------------------------------------------------------------------------
   0.290E+02 -.260E+02 -.433E+00   -.103E-12 -.117E-12 -.441E-12   -.107E+02 0.806E+01 0.156E+01   -.118E-01 -.282E-01 0.218E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.03350      5.50703      2.40715        -0.259233      0.726616      0.278897
      0.01409      9.21076      2.42609        -0.103399      0.097683      0.055212
      4.03497      1.95172      2.34110         0.307370     -0.311583      0.244108
      3.80352      5.64568      2.39901         0.272485      0.220973     -0.000686
      3.82646      9.41371      2.39366        -0.044554      0.254502      0.023112
      7.69121      1.90355      2.37471         0.280171      0.064511      0.241395
      7.62186      5.67037      2.42883        -0.203296     -0.072389     -0.184492
      7.55159      9.46326      2.37925         0.286775     -0.205398     -0.047415
     11.31095      0.01468      9.32443        -0.005838      0.043936      0.221905
     11.30108      3.59455      0.11374        -0.378983     -0.301210     -1.051655
      0.04937      7.47196      0.00849        -0.119997      0.531234      0.011810
      3.80771      0.05185      0.03755        -0.279756     -0.136560     -0.183012
      3.72207      3.83443      9.51487         0.031999     -0.114988      0.202488
      3.80219      7.59491     -0.00218        -0.083112     -0.100245     -0.171938
      7.57068      0.00218      0.00944        -0.175821     -0.075378      0.103691
      7.56515      3.77875     -0.00395         0.150073      0.205681      0.016457
      7.59096      7.53071      0.01838         0.028648     -0.054631      0.034213
      1.96858     11.24925      7.15682         0.100955     -0.016910      0.074243
      1.81548      3.75317      7.15837        -0.154483      0.379494      0.267248
      1.92180      7.49610      7.15657         0.022855      0.262044      0.286354
      5.67476     -0.01845      7.20097        -0.131327      0.134189     -0.285551
      5.66482      3.77913      7.21914         0.117764     -0.100170      0.094418
      5.71977      7.51423      7.20068        -0.097303      0.144062      0.033215
      9.34848      0.07038      7.13185         0.149283      0.056842     -0.151605
      9.45338      3.78666      7.16608         0.024486      0.006900      0.025901
      9.48085      7.62169      7.20159        -0.164825     -0.304583     -0.317051
      1.73729      1.84834      4.87864        -0.023599      0.398590      0.034915
      1.92270      5.62637      4.77959        -0.105753      0.292503     -0.010454
      1.94878      9.42827      4.76366        -0.269660     -0.164696     -0.085012
      5.68856      1.92507      4.82197         0.195786     -0.002136     -0.195056
      5.70234      5.66204      4.79258        -0.007165      0.144379     -0.231021
      5.71008      9.45917      4.81980         0.204253     -0.213230     -0.015734
      9.46507      1.93132      4.70722         0.608195     -0.003802     -0.110918
      9.49000      5.68946      4.83688         0.069465     -0.006075     -0.069990
      9.47238      9.48413      4.76977        -0.038850     -0.054828      0.101499
     11.21399      1.79110      0.02075         0.162344      0.373811      0.446830
      0.02956      5.73916      0.44897         0.061114     -0.652900     -0.393849
      0.06789      9.58829      0.61467        -0.028482      0.290425     -0.140515
      3.80494      1.91439      0.38459        -0.055831      0.007674     -0.116670
      3.70991      5.68781      0.42019         0.150534     -0.156150     -0.231942
      3.76179      9.45900      0.43731         0.100237      0.018241     -0.134133
      7.51858      1.90206      0.39741         0.174525     -0.047899     -0.084442
      7.54045      5.67874      0.43015         0.084323     -0.032243      0.110186
      7.47246      9.42714      0.39579         0.157739      0.071662      0.116758
      0.50451      0.51919      2.20217         1.760613      2.309619      0.622866
     -0.00883      3.80625      1.90925         0.228336     -0.694452      0.410258
     11.28002      7.52051      2.05197         0.131604     -0.340368     -0.036413
      3.79355      0.03379      1.99672        -0.129163      0.228244     -0.302471
      3.70425      3.79341      1.96887        -0.060639     -0.126043      0.046423
      3.91167      7.56902      1.96545        -0.153650     -0.135458      0.298114
      7.53146      0.00705      1.93513        -0.055751     -0.025819      0.183736
      7.67694      3.78775      1.97746        -0.104776      0.080536      0.045852
      7.60304      7.55532      2.00722        -0.033741      0.254798     -0.045914
     -0.00224      2.00186      4.60883         0.447632     -0.308351     -0.026503
      0.03651      5.66358      4.41883         0.099795     -0.227910     -0.304360
      0.02827      9.47003      4.36753         0.003436     -0.168702      0.060585
      3.59042      1.91032      4.13186        -0.145951      0.031982     -0.075451
      3.80864      5.66192      4.36897        -0.093922      0.106926      0.034779
      3.82283      9.42405      4.38930        -0.136005     -0.094238      0.106473
      7.48123      1.92777      4.41070        -0.089665     -0.118740      0.046986
      7.57656      5.73110      4.40512        -0.061946     -0.108440      0.010360
      7.59319      9.39929      4.35579        -0.112663      0.080408      0.091222
      1.25379      1.48459      2.44737        -1.618734     -2.409110     -0.550895
      1.92032      5.71593      2.80956        -0.116595     -0.158137      0.041846
      1.94184      9.41239      2.79090        -0.210248      0.086910      0.089610
      5.73014      1.99018      2.77879        -0.219751     -0.146908     -0.053683
      5.69524      5.60749      2.81651        -0.036198      0.015689     -0.018808
      5.69795      9.52554      2.85819        -0.117599     -0.146995     -0.348093
      9.38862      1.74122      2.87165        -0.098576      0.125567     -0.171517
      9.46860      5.69577      2.84427         0.113951     -0.172986     -0.139198
      9.46287      9.58691      2.75354         0.218021     -0.164897      0.323555
      1.85880     -0.03483      5.10621         0.237159      0.009811      0.373046
      1.87711      3.79932      5.17905         0.253919     -0.166481      0.137260
      1.88943      7.54835      5.23360         0.084334     -0.169349     -0.205745
      5.65119      0.02535      5.22331        -0.119995     -0.336587     -0.172220
      5.65662      3.77789      5.19933        -0.159142      0.128077     -0.067809
      5.69978      7.56277      5.23559        -0.140634     -0.161308     -0.116771
      9.45560      0.02508      5.18689        -0.150349     -0.251562      0.163879
      9.40906      3.78530      5.16633        -0.145416      0.481496      0.203071
      9.57606      7.58995      5.24192        -0.293635      0.132656     -0.200707
      1.90733      1.84541      6.68560         0.059544      0.029576      0.985520
      1.93953      5.64357      6.78925        -0.064582      0.009518      0.092480
      1.91685      9.44166      6.74736         0.048763     -0.015501      0.103162
      5.61959      1.90721      6.75434         0.011874     -0.032882      0.117116
      5.62684      5.63887      6.77562         0.033151      0.352811      0.062207
      5.80671      9.43159      6.80425        -0.240502      0.242608     -0.020029
      9.42908      1.90808      6.76760        -0.145196     -0.225401      0.351678
      9.49297      5.67642      6.76169        -0.170993      0.092003      0.202600
      9.30934      9.47126      6.76744         0.194115     -0.181148     -0.014284
      1.91456      0.04736      9.09240         0.227060     -0.206831      0.031309
      1.84630      3.70316      9.14438         0.004991      0.221742      0.182216
      1.90337      7.57565      9.18577         0.064300      0.135010      0.007179
      5.64369     11.31729      9.15897         0.147631     -0.003290      0.121258
      5.65800      3.83853      9.15790        -0.165627     -0.080317      0.155285
      5.68951      7.53721      9.15584        -0.411072      0.033778      0.086634
      9.40849     11.21854      9.14824        -0.246291      0.062923     -0.146522
      9.42705      3.81197      9.16136         0.367822      0.058592     -0.016334
      9.48740      7.60561      9.19828        -0.362244      0.190410     -0.029165
     -0.00939     11.22733      7.52939         0.038977      0.040014     -0.646851
     -0.00550      3.74004      7.50728         0.283179      0.188238      0.118232
      0.01997      7.55303      7.61861         0.214779      0.133203      0.002245
      3.80490     11.29561      7.56661        -0.197492      0.001701     -0.116925
      3.74992      3.73034      7.62216         0.020384      0.144521     -0.338956
      3.76646      7.60277      7.60231         0.554651     -0.136537     -0.075425
      7.52977      0.13609      7.60204         0.015676     -0.152973     -0.136917
      7.55625      3.79487      7.60173        -0.339378     -0.085980     -0.143296
      7.58240      7.44457      7.62963         0.072314      0.146391     -0.199493
 -----------------------------------------------------------------------------------
    total drift:                                0.109794      0.003653      0.057913


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.29291238 eV

  energy  without entropy=    -1175.29291238  energy(sigma->0) =    -1175.29291238
 
 d Force = 0.3288432E-01[-0.255E-03, 0.660E-01]  d Energy = 0.3286555E-01 0.188E-04
 d Force =-0.1868352E+01[-0.238E+01,-0.136E+01]  d Ewald  =-0.1868008E+01-0.344E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7903: real time    2.8602


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0384: real time    0.0672
    FEWALD:  cpu time    0.0170: real time    0.0175

 real space projection operators:
  total allocation   :      26254.84 KBytes
  max/ min on nodes  :       2198.25       2180.19

    ORTHCH:  cpu time    0.3531: real time    0.3648
     LOOP+:  cpu time  619.1624: real time  634.5210


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3160: real time    0.3304
    SETDIJ:  cpu time    2.4087: real time    2.4469
     EDDAV:  cpu time   57.5783: real time   58.1501
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1203
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4256: real time   61.0500

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2325733E+01  (-0.1150665E+02)
 number of electron     852.0000043 magnetization       0.0000002
 augmentation part      164.0508994 magnetization       0.0012950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.45716560
  -exchange      EXHF   =      2657.39371341
  -V(xc)+E(xc)   XCENC  =      3214.54770233
  PAW double counting   =    104475.29202730  -103514.75821276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.07154532
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.96717047 eV

  energy without entropy =    -1172.96717047  energy(sigma->0) =    -1172.96717047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3156: real time    0.3189
    SETDIJ:  cpu time    2.4185: real time    2.4297
     EDDAV:  cpu time   58.6973: real time   60.1437
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1272: real time    0.1279
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.5609: real time   63.0225

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2291883E+01  (-0.1193071E+01)
 number of electron     852.0000036 magnetization       0.0000000
 augmentation part      164.0499728 magnetization       0.0003264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26071.26580940
  -exchange      EXHF   =      2657.94649375
  -V(xc)+E(xc)   XCENC  =      3214.49596078
  PAW double counting   =    104493.61249291  -103533.36087645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13539.77362545
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.25905370 eV

  energy without entropy =    -1175.25905370  energy(sigma->0) =    -1175.25905370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3202
    SETDIJ:  cpu time    2.4376: real time    2.4443
     EDDAV:  cpu time   58.2866: real time   59.1078
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1262: real time    0.1263
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1717: real time   62.0010

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1485634E+00  (-0.1081171E+00)
 number of electron     852.0000032 magnetization       0.0000001
 augmentation part      164.0754690 magnetization       0.0005492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26072.79150102
  -exchange      EXHF   =      2658.55712135
  -V(xc)+E(xc)   XCENC  =      3214.63874559
  PAW double counting   =    104475.11060460  -103515.01110535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.99779241
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.40761708 eV

  energy without entropy =    -1175.40761708  energy(sigma->0) =    -1175.40761708
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3156: real time    0.3243
    SETDIJ:  cpu time    2.4314: real time    2.4414
     EDDAV:  cpu time   59.8951: real time   60.8285
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1264: real time    0.1270
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.7709: real time   63.7236

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.6726349E-02  (-0.7019986E-02)
 number of electron     852.0000029 magnetization       0.0000001
 augmentation part      164.0626589 magnetization       0.0003658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.50257616
  -exchange      EXHF   =      2658.36730347
  -V(xc)+E(xc)   XCENC  =      3214.68643565
  PAW double counting   =    104456.95859600  -103497.14442329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.85253656
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.40089074 eV

  energy without entropy =    -1175.40089074  energy(sigma->0) =    -1175.40089074
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3231: real time    0.3243
    SETDIJ:  cpu time    2.4871: real time    2.4929
     EDDAV:  cpu time   58.1282: real time   58.8927
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1212
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.0615: real time   61.8333

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2363267E-02  (-0.1299922E-02)
 number of electron     852.0000028 magnetization       0.0000001
 augmentation part      164.0555420 magnetization       0.0003599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.62498983
  -exchange      EXHF   =      2658.24533366
  -V(xc)+E(xc)   XCENC  =      3214.68656283
  PAW double counting   =    104448.96228169  -103489.22023851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.53378747
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.39852747 eV

  energy without entropy =    -1175.39852747  energy(sigma->0) =    -1175.39852747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3223
    SETDIJ:  cpu time    2.4288: real time    2.4491
     EDDAV:  cpu time   59.2455: real time   59.8620
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1209
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1162: real time   62.7565

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.4005188E-03  (-0.3773108E-03)
 number of electron     852.0000027 magnetization       0.0000001
 augmentation part      164.0581525 magnetization       0.0003099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.48314464
  -exchange      EXHF   =      2658.24578659
  -V(xc)+E(xc)   XCENC  =      3214.68048542
  PAW double counting   =    104446.95565164  -103487.25379435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.62942178
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.39812695 eV

  energy without entropy =    -1175.39812695  energy(sigma->0) =    -1175.39812695
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3189
    SETDIJ:  cpu time    2.4163: real time    2.4322
     EDDAV:  cpu time   58.6285: real time   59.3933
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1292: real time    0.1306
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4948: real time   62.2774

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.7105061E-04  (-0.1070745E-03)
 number of electron     852.0000026 magnetization       0.0000001
 augmentation part      164.0587606 magnetization       0.0003313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.37962060
  -exchange      EXHF   =      2658.25243453
  -V(xc)+E(xc)   XCENC  =      3214.67708627
  PAW double counting   =    104445.64347444  -103485.98994418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.68779653
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.39805590 eV

  energy without entropy =    -1175.39805590  energy(sigma->0) =    -1175.39805590
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3834: real time    0.3861
    SETDIJ:  cpu time    2.4539: real time    2.4797
     EDDAV:  cpu time   59.4105: real time   60.2792
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1273
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3721: real time   63.2747

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.3042516E-04  (-0.1432323E-04)
 number of electron     852.0000026 magnetization       0.0000001
 augmentation part      164.0590727 magnetization       0.0003525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.31969383
  -exchange      EXHF   =      2658.25141873
  -V(xc)+E(xc)   XCENC  =      3214.67505471
  PAW double counting   =    104444.87058005  -103485.24912877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.71256652
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.39802547 eV

  energy without entropy =    -1175.39802547  energy(sigma->0) =    -1175.39802547
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3197: real time    0.3245
    SETDIJ:  cpu time    2.4146: real time    2.4354
     EDDAV:  cpu time   58.8324: real time   60.1876
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   61.5678: real time   62.9486

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.9129086E-05  (-0.3664899E-05)
 number of electron     852.0000026 magnetization       0.0000001
 augmentation part      164.0590727 magnetization       0.0003525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.73081272
  -Hartree energ DENC   =    -26073.27803288
  -exchange      EXHF   =      2658.25142478
  -V(xc)+E(xc)   XCENC  =      3214.67366151
  PAW double counting   =    104444.45072511  -103484.85123395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.73087108
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.39801635 eV

  energy without entropy =    -1175.39801635  energy(sigma->0) =    -1175.39801635
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0470       2 -72.1112       3 -72.0623       4 -72.4753       5 -72.5403
       6 -71.9279       7 -72.2860       8 -72.4649       9 -72.1200      10 -72.0269
      11 -72.4294      12 -72.5008      13 -72.4878      14 -72.4995      15 -72.4757
      16 -72.3235      17 -72.4004      18 -72.5813      19 -72.4608      20 -72.4968
      21 -72.4491      22 -72.4459      23 -72.5555      24 -72.4228      25 -72.2924
      26 -72.4982      27 -71.9988      28 -72.3770      29 -72.4809      30 -72.5114
      31 -72.4849      32 -72.5303      33 -72.0055      34 -72.3127      35 -72.3802
      36 -63.7520      37 -64.0505      38 -64.1925      39 -64.1841      40 -64.1763
      41 -64.2202      42 -64.0503      43 -63.9477      44 -64.1223      45 -69.3449
      46 -64.0756      47 -64.6319      48 -64.2515      49 -64.1935      50 -64.1045
      51 -64.1635      52 -63.9251      53 -63.9929      54 -63.6309      55 -64.0256
      56 -64.1705      57 -64.1352      58 -64.1530      59 -64.1367      60 -63.9802
      61 -64.0337      62 -64.1744      63 -69.3597      64 -64.0970      65 -64.1513
      66 -64.6659      67 -64.0782      68 -64.2254      69 -63.6704      70 -64.0140
      71 -64.1778      72 -64.1656      73 -64.0702      74 -64.2248      75 -64.0928
      76 -64.1562      77 -64.2084      78 -64.0639      79 -63.9144      80 -64.0567
      81 -64.6412      82 -64.2042      83 -64.3188      84 -64.1895      85 -64.1928
      86 -64.1808      87 -64.0092      88 -63.9929      89 -64.0528      90 -64.2874
      91 -64.1339      92 -64.1378      93 -64.2295      94 -64.0947      95 -64.1328
      96 -64.2493      97 -63.9567      98 -64.1312      99 -64.6513     100 -63.9458
     101 -64.1577     102 -64.3093     103 -64.1230     104 -64.2122     105 -64.2994
     106 -64.0736     107 -64.2430
 
 
 
 E-fermi :   2.5238     XC(G=0):  -8.7400     alpha+bet :-12.3988

 Fermi energy:         2.5237937110

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5625      1.00000
      2     -58.5174      1.00000
      3     -58.5033      1.00000
      4     -58.4847      1.00000
      5     -58.4807      1.00000
      6     -58.4716      1.00000
      7     -58.4688      1.00000
      8     -58.4578      1.00000
      9     -58.4538      1.00000
     10     -58.4530      1.00000
     11     -58.4481      1.00000
     12     -58.4455      1.00000
     13     -58.4419      1.00000
     14     -58.4281      1.00000
     15     -58.4247      1.00000
     16     -58.4238      1.00000
     17     -58.4157      1.00000
     18     -58.4049      1.00000
     19     -58.4029      1.00000
     20     -58.3995      1.00000
     21     -58.3615      1.00000
     22     -58.3473      1.00000
     23     -58.3451      1.00000
     24     -58.2895      1.00000
     25     -58.2794      1.00000
     26     -58.2529      1.00000
     27     -58.2452      1.00000
     28     -58.1605      1.00000
     29     -58.1564      1.00000
     30     -58.1164      1.00000
     31     -58.0573      1.00000
     32     -58.0433      1.00000
     33     -58.0112      1.00000
     34     -57.9850      1.00000
     35     -57.9299      1.00000
     36     -33.3315      1.00000
     37     -33.3138      1.00000
     38     -33.2970      1.00000
     39     -33.2876      1.00000
     40     -33.2823      1.00000
     41     -33.2741      1.00000
     42     -33.2621      1.00000
     43     -33.2508      1.00000
     44     -33.2402      1.00000
     45     -33.2358      1.00000
     46     -33.2248      1.00000
     47     -33.2197      1.00000
     48     -33.2056      1.00000
     49     -33.2035      1.00000
     50     -33.1995      1.00000
     51     -33.1918      1.00000
     52     -33.1825      1.00000
     53     -33.1615      1.00000
     54     -33.1566      1.00000
     55     -33.1481      1.00000
     56     -33.1429      1.00000
     57     -33.1380      1.00000
     58     -33.1299      1.00000
     59     -33.1280      1.00000
     60     -33.1083      1.00000
     61     -33.1029      1.00000
     62     -33.0961      1.00000
     63     -33.0953      1.00000
     64     -33.0893      1.00000
     65     -33.0876      1.00000
     66     -33.0816      1.00000
     67     -33.0796      1.00000
     68     -33.0781      1.00000
     69     -33.0749      1.00000
     70     -33.0723      1.00000
     71     -33.0698      1.00000
     72     -33.0667      1.00000
     73     -33.0571      1.00000
     74     -33.0562      1.00000
     75     -33.0502      1.00000
     76     -33.0493      1.00000
     77     -33.0443      1.00000
     78     -33.0395      1.00000
     79     -33.0338      1.00000
     80     -33.0312      1.00000
     81     -33.0277      1.00000
     82     -33.0230      1.00000
     83     -33.0146      1.00000
     84     -33.0088      1.00000
     85     -33.0028      1.00000
     86     -32.9943      1.00000
     87     -32.9909      1.00000
     88     -32.9854      1.00000
     89     -32.9814      1.00000
     90     -32.9738      1.00000
     91     -32.9706      1.00000
     92     -32.9660      1.00000
     93     -32.9620      1.00000
     94     -32.9552      1.00000
     95     -32.9491      1.00000
     96     -32.9484      1.00000
     97     -32.9385      1.00000
     98     -32.9325      1.00000
     99     -32.9259      1.00000
    100     -32.9221      1.00000
    101     -32.9184      1.00000
    102     -32.9163      1.00000
    103     -32.9042      1.00000
    104     -32.8971      1.00000
    105     -32.8967      1.00000
    106     -32.8914      1.00000
    107     -32.8902      1.00000
    108     -32.8872      1.00000
    109     -32.8857      1.00000
    110     -32.8802      1.00000
    111     -32.8725      1.00000
    112     -32.8682      1.00000
    113     -32.8630      1.00000
    114     -32.8531      1.00000
    115     -32.8467      1.00000
    116     -32.8352      1.00000
    117     -32.8162      1.00000
    118     -32.8121      1.00000
    119     -32.7869      1.00000
    120     -32.7820      1.00000
    121     -32.7748      1.00000
    122     -32.7701      1.00000
    123     -32.7574      1.00000
    124     -32.7440      1.00000
    125     -32.7291      1.00000
    126     -32.7253      1.00000
    127     -32.6972      1.00000
    128     -32.6797      1.00000
    129     -32.6680      1.00000
    130     -32.6642      1.00000
    131     -32.6569      1.00000
    132     -32.6452      1.00000
    133     -32.6232      1.00000
    134     -32.5972      1.00000
    135     -32.5910      1.00000
    136     -32.5733      1.00000
    137     -32.5566      1.00000
    138     -32.5461      1.00000
    139     -32.5451      1.00000
    140     -32.4544      1.00000
    141     -28.3668      1.00000
    142     -17.1740      1.00000
    143     -16.8265      1.00000
    144     -16.8111      1.00000
    145     -16.7766      1.00000
    146     -16.6998      1.00000
    147     -16.5981      1.00000
    148     -16.5895      1.00000
    149     -16.5119      1.00000
    150     -16.4674      1.00000
    151     -16.4589      1.00000
    152     -16.4148      1.00000
    153     -16.2904      1.00000
    154     -16.2754      1.00000
    155     -16.2521      1.00000
    156     -16.1704      1.00000
    157     -16.1120      1.00000
    158     -16.1054      1.00000
    159     -16.0154      1.00000
    160     -16.0000      1.00000
    161     -15.9807      1.00000
    162     -15.9623      1.00000
    163     -15.9573      1.00000
    164     -15.9316      1.00000
    165     -15.9056      1.00000
    166     -15.8987      1.00000
    167     -15.8873      1.00000
    168     -15.8687      1.00000
    169     -15.8571      1.00000
    170     -15.8553      1.00000
    171     -15.8469      1.00000
    172     -15.8386      1.00000
    173     -15.8244      1.00000
    174     -15.8119      1.00000
    175     -15.7786      1.00000
    176     -15.7750      1.00000
    177     -15.7655      1.00000
    178     -15.7271      1.00000
    179     -15.7108      1.00000
    180     -15.7060      1.00000
    181     -15.6609      1.00000
    182     -15.6542      1.00000
    183     -15.6438      1.00000
    184     -15.6229      1.00000
    185     -15.6170      1.00000
    186     -15.6039      1.00000
    187     -15.5692      1.00000
    188     -15.5563      1.00000
    189     -15.5468      1.00000
    190     -15.5338      1.00000
    191     -15.5306      1.00000
    192     -15.5171      1.00000
    193     -15.5113      1.00000
    194     -15.4800      1.00000
    195     -15.4682      1.00000
    196     -15.4512      1.00000
    197     -15.4385      1.00000
    198     -15.4325      1.00000
    199     -15.4221      1.00000
    200     -15.4150      1.00000
    201     -15.4041      1.00000
    202     -15.3874      1.00000
    203     -15.3779      1.00000
    204     -15.3305      1.00000
    205     -15.3209      1.00000
    206     -15.2864      1.00000
    207     -15.2497      1.00000
    208     -15.2116      1.00000
    209     -15.0333      1.00000
    210     -14.9321      1.00000
    211     -14.8340      1.00000
    212     -13.1147      1.00000
    213      -7.3671      1.00000
    214      -6.6404      1.00000
    215      -5.2079      1.00000
    216      -3.1476      1.00000
    217      -3.0980      1.00000
    218      -3.0317      1.00000
    219      -2.9992      1.00000
    220      -2.9804      1.00000
    221      -2.9771      1.00000
    222      -2.9683      1.00000
    223      -2.9491      1.00000
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    567      10.2212      0.00000
    568      10.2516      0.00000
 Fermi energy:         2.5237937110

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5626      1.00000
      2     -58.5174      1.00000
      3     -58.5034      1.00000
      4     -58.4847      1.00000
      5     -58.4801      1.00000
      6     -58.4714      1.00000
      7     -58.4686      1.00000
      8     -58.4579      1.00000
      9     -58.4538      1.00000
     10     -58.4531      1.00000
     11     -58.4480      1.00000
     12     -58.4455      1.00000
     13     -58.4421      1.00000
     14     -58.4281      1.00000
     15     -58.4247      1.00000
     16     -58.4238      1.00000
     17     -58.4157      1.00000
     18     -58.4049      1.00000
     19     -58.4035      1.00000
     20     -58.3994      1.00000
     21     -58.3615      1.00000
     22     -58.3473      1.00000
     23     -58.3451      1.00000
     24     -58.2896      1.00000
     25     -58.2794      1.00000
     26     -58.2530      1.00000
     27     -58.2452      1.00000
     28     -58.1614      1.00000
     29     -58.1571      1.00000
     30     -58.1172      1.00000
     31     -58.0552      1.00000
     32     -58.0391      1.00000
     33     -58.0137      1.00000
     34     -57.9833      1.00000
     35     -57.9311      1.00000
     36     -33.3316      1.00000
     37     -33.3139      1.00000
     38     -33.2971      1.00000
     39     -33.2876      1.00000
     40     -33.2823      1.00000
     41     -33.2741      1.00000
     42     -33.2620      1.00000
     43     -33.2507      1.00000
     44     -33.2402      1.00000
     45     -33.2358      1.00000
     46     -33.2247      1.00000
     47     -33.2197      1.00000
     48     -33.2056      1.00000
     49     -33.2036      1.00000
     50     -33.1995      1.00000
     51     -33.1919      1.00000
     52     -33.1825      1.00000
     53     -33.1614      1.00000
     54     -33.1566      1.00000
     55     -33.1480      1.00000
     56     -33.1429      1.00000
     57     -33.1380      1.00000
     58     -33.1299      1.00000
     59     -33.1279      1.00000
     60     -33.1083      1.00000
     61     -33.1029      1.00000
     62     -33.0961      1.00000
     63     -33.0953      1.00000
     64     -33.0891      1.00000
     65     -33.0874      1.00000
     66     -33.0815      1.00000
     67     -33.0795      1.00000
     68     -33.0779      1.00000
     69     -33.0748      1.00000
     70     -33.0723      1.00000
     71     -33.0697      1.00000
     72     -33.0667      1.00000
     73     -33.0570      1.00000
     74     -33.0565      1.00000
     75     -33.0503      1.00000
     76     -33.0493      1.00000
     77     -33.0443      1.00000
     78     -33.0394      1.00000
     79     -33.0338      1.00000
     80     -33.0312      1.00000
     81     -33.0277      1.00000
     82     -33.0231      1.00000
     83     -33.0146      1.00000
     84     -33.0088      1.00000
     85     -33.0027      1.00000
     86     -32.9944      1.00000
     87     -32.9910      1.00000
     88     -32.9852      1.00000
     89     -32.9814      1.00000
     90     -32.9738      1.00000
     91     -32.9706      1.00000
     92     -32.9660      1.00000
     93     -32.9620      1.00000
     94     -32.9552      1.00000
     95     -32.9491      1.00000
     96     -32.9483      1.00000
     97     -32.9386      1.00000
     98     -32.9325      1.00000
     99     -32.9260      1.00000
    100     -32.9223      1.00000
    101     -32.9182      1.00000
    102     -32.9164      1.00000
    103     -32.9043      1.00000
    104     -32.8977      1.00000
    105     -32.8964      1.00000
    106     -32.8915      1.00000
    107     -32.8902      1.00000
    108     -32.8872      1.00000
    109     -32.8857      1.00000
    110     -32.8803      1.00000
    111     -32.8729      1.00000
    112     -32.8685      1.00000
    113     -32.8626      1.00000
    114     -32.8529      1.00000
    115     -32.8467      1.00000
    116     -32.8351      1.00000
    117     -32.8161      1.00000
    118     -32.8080      1.00000
    119     -32.7878      1.00000
    120     -32.7820      1.00000
    121     -32.7748      1.00000
    122     -32.7703      1.00000
    123     -32.7579      1.00000
    124     -32.7440      1.00000
    125     -32.7296      1.00000
    126     -32.7253      1.00000
    127     -32.6975      1.00000
    128     -32.6801      1.00000
    129     -32.6681      1.00000
    130     -32.6622      1.00000
    131     -32.6544      1.00000
    132     -32.6440      1.00000
    133     -32.6254      1.00000
    134     -32.5979      1.00000
    135     -32.5896      1.00000
    136     -32.5731      1.00000
    137     -32.5566      1.00000
    138     -32.5465      1.00000
    139     -32.5443      1.00000
    140     -32.4547      1.00000
    141     -28.3665      1.00000
    142     -17.1740      1.00000
    143     -16.8266      1.00000
    144     -16.8111      1.00000
    145     -16.7767      1.00000
    146     -16.6993      1.00000
    147     -16.5982      1.00000
    148     -16.5890      1.00000
    149     -16.5120      1.00000
    150     -16.4674      1.00000
    151     -16.4590      1.00000
    152     -16.4141      1.00000
    153     -16.2903      1.00000
    154     -16.2757      1.00000
    155     -16.2517      1.00000
    156     -16.1705      1.00000
    157     -16.1126      1.00000
    158     -16.1048      1.00000
    159     -16.0155      1.00000
    160     -15.9995      1.00000
    161     -15.9809      1.00000
    162     -15.9615      1.00000
    163     -15.9573      1.00000
    164     -15.9322      1.00000
    165     -15.9054      1.00000
    166     -15.8988      1.00000
    167     -15.8877      1.00000
    168     -15.8687      1.00000
    169     -15.8569      1.00000
    170     -15.8549      1.00000
    171     -15.8469      1.00000
    172     -15.8384      1.00000
    173     -15.8243      1.00000
    174     -15.8117      1.00000
    175     -15.7791      1.00000
    176     -15.7746      1.00000
    177     -15.7650      1.00000
    178     -15.7269      1.00000
    179     -15.7108      1.00000
    180     -15.7055      1.00000
    181     -15.6602      1.00000
    182     -15.6550      1.00000
    183     -15.6439      1.00000
    184     -15.6225      1.00000
    185     -15.6165      1.00000
    186     -15.6039      1.00000
    187     -15.5686      1.00000
    188     -15.5556      1.00000
    189     -15.5466      1.00000
    190     -15.5341      1.00000
    191     -15.5297      1.00000
    192     -15.5151      1.00000
    193     -15.5111      1.00000
    194     -15.4799      1.00000
    195     -15.4669      1.00000
    196     -15.4515      1.00000
    197     -15.4379      1.00000
    198     -15.4321      1.00000
    199     -15.4220      1.00000
    200     -15.4144      1.00000
    201     -15.4039      1.00000
    202     -15.3849      1.00000
    203     -15.3773      1.00000
    204     -15.3268      1.00000
    205     -15.3203      1.00000
    206     -15.2857      1.00000
    207     -15.2494      1.00000
    208     -15.2021      1.00000
    209     -15.0103      1.00000
    210     -14.9552      1.00000
    211     -14.8663      1.00000
    212     -13.1139      1.00000
    213      -7.3460      1.00000
    214      -6.6608      1.00000
    215      -5.2069      1.00000
    216      -3.1467      1.00000
    217      -3.0977      1.00000
    218      -3.0339      1.00000
    219      -2.9992      1.00000
    220      -2.9800      1.00000
    221      -2.9777      1.00000
    222      -2.9680      1.00000
    223      -2.9488      1.00000
    224      -2.9155      1.00000
    225      -2.8803      1.00000
    226      -2.8661      1.00000
    227      -2.8499      1.00000
    228      -2.8484      1.00000
    229      -2.8161      1.00000
    230      -2.8016      1.00000
    231      -2.7797      1.00000
    232      -2.7471      1.00000
    233      -2.7248      1.00000
    234      -2.6988      1.00000
    235      -2.6177      1.00000
    236      -2.5294      1.00000
    237      -2.4926      1.00000
    238      -2.4409      1.00000
    239      -2.3812      1.00000
    240      -2.3603      1.00000
    241      -2.3354      1.00000
    242      -2.3092      1.00000
    243      -2.2779      1.00000
    244      -2.1853      1.00000
    245      -2.1632      1.00000
    246      -2.1258      1.00000
    247      -2.1008      1.00000
    248      -2.0577      1.00000
    249      -2.0372      1.00000
    250      -2.0077      1.00000
    251      -1.9703      1.00000
    252      -1.9552      1.00000
    253      -1.9407      1.00000
    254      -1.9288      1.00000
    255      -1.9243      1.00000
    256      -1.9210      1.00000
    257      -1.9037      1.00000
    258      -1.8674      1.00000
    259      -1.8449      1.00000
    260      -1.8286      1.00000
    261      -1.8118      1.00000
    262      -1.7907      1.00000
    263      -1.7631      1.00000
    264      -1.7500      1.00000
    265      -1.7371      1.00000
    266      -1.7205      1.00000
    267      -1.7197      1.00000
    268      -1.7045      1.00000
    269      -1.6897      1.00000
    270      -1.6802      1.00000
    271      -1.6488      1.00000
    272      -1.6291      1.00000
    273      -1.6190      1.00000
    274      -1.5967      1.00000
    275      -1.5724      1.00000
    276      -1.5477      1.00000
    277      -1.5336      1.00000
    278      -1.5120      1.00000
    279      -1.4652      1.00000
    280      -1.4225      1.00000
    281      -1.3940      1.00000
    282      -1.3661      1.00000
    283      -1.3483      1.00000
    284      -1.3349      1.00000
    285      -1.2778      1.00000
    286      -1.2686      1.00000
    287      -1.2586      1.00000
    288      -1.2431      1.00000
    289      -1.2175      1.00000
    290      -1.2100      1.00000
    291      -1.1967      1.00000
    292      -1.1878      1.00000
    293      -1.1839      1.00000
    294      -1.1651      1.00000
    295      -1.1459      1.00000
    296      -1.1293      1.00000
    297      -1.1257      1.00000
    298      -1.1045      1.00000
    299      -1.0906      1.00000
    300      -1.0827      1.00000
    301      -1.0742      1.00000
    302      -1.0624      1.00000
    303      -1.0370      1.00000
    304      -1.0248      1.00000
    305      -1.0181      1.00000
    306      -0.9968      1.00000
    307      -0.9928      1.00000
    308      -0.9698      1.00000
    309      -0.9558      1.00000
    310      -0.9428      1.00000
    311      -0.9368      1.00000
    312      -0.9198      1.00000
    313      -0.9064      1.00000
    314      -0.9035      1.00000
    315      -0.8770      1.00000
    316      -0.8644      1.00000
    317      -0.8068      1.00000
    318      -0.7662      1.00000
    319      -0.7552      1.00000
    320      -0.7474      1.00000
    321      -0.7278      1.00000
    322      -0.7098      1.00000
    323      -0.6278      1.00000
    324      -0.5756      1.00000
    325      -0.5222      1.00000
    326      -0.4879      1.00000
    327      -0.4481      1.00000
    328      -0.3971      1.00000
    329      -0.2757      1.00000
    330      -0.2256      1.00000
    331      -0.2124      1.00000
    332      -0.1972      1.00000
    333      -0.1733      1.00000
    334      -0.1540      1.00000
    335      -0.1357      1.00000
    336      -0.1255      1.00000
    337      -0.1026      1.00000
    338      -0.0888      1.00000
    339      -0.0723      1.00000
    340      -0.0591      1.00000
    341      -0.0493      1.00000
    342      -0.0301      1.00000
    343      -0.0011      1.00000
    344       0.0090      1.00000
    345       0.0796      1.00000
    346       0.1037      1.00000
    347       0.1419      1.00000
    348       0.1610      1.00000
    349       0.2008      1.00000
    350       0.3020      1.00000
    351       0.3594      1.00000
    352       0.3832      1.00000
    353       0.3863      1.00000
    354       0.4197      1.00000
    355       0.4464      1.00000
    356       0.4574      1.00000
    357       0.4818      1.00000
    358       0.4894      1.00000
    359       0.5078      1.00000
    360       0.5264      1.00000
    361       0.5511      1.00000
    362       0.5709      1.00000
    363       0.6009      1.00000
    364       0.6059      1.00000
    365       0.6558      1.00000
    366       0.6767      1.00000
    367       0.6953      1.00000
    368       0.7402      1.00000
    369       0.7518      1.00000
    370       0.7676      1.00000
    371       0.7927      1.00000
    372       0.8281      1.00000
    373       0.8497      1.00000
    374       0.8876      1.00000
    375       0.9513      1.00000
    376       0.9717      1.00000
    377       1.0305      1.00000
    378       1.0378      1.00000
    379       1.0717      1.00000
    380       1.1109      1.00000
    381       1.1256      1.00000
    382       1.1421      1.00000
    383       1.1836      1.00000
    384       1.1900      1.00000
    385       1.2057      1.00000
    386       1.2242      1.00000
    387       1.2644      1.00000
    388       1.2869      1.00000
    389       1.2972      1.00000
    390       1.3200      1.00000
    391       1.3248      1.00000
    392       1.3426      1.00000
    393       1.3595      1.00000
    394       1.3761      1.00000
    395       1.3871      1.00000
    396       1.3941      1.00000
    397       1.4151      1.00000
    398       1.4250      1.00000
    399       1.4361      1.00000
    400       1.4419      1.00000
    401       1.4597      1.00000
    402       1.4667      1.00000
    403       1.4755      1.00000
    404       1.5108      1.00000
    405       1.5369      1.00000
    406       1.5548      1.00000
    407       1.5837      1.00000
    408       1.6389      1.00000
    409       1.6538      1.00000
    410       1.6990      1.00000
    411       1.7131      1.00000
    412       1.7816      1.00000
    413       1.8082      1.00000
    414       1.8661      1.00000
    415       1.9281      1.00000
    416       1.9508      1.00000
    417       1.9770      1.00000
    418       1.9911      1.00000
    419       1.9945      1.00000
    420       2.0173      1.00000
    421       2.0405      1.00000
    422       2.0695      1.00000
    423       2.1448      1.00000
    424       2.1500      1.00000
    425       2.1887      1.00000
    426       2.2750      1.00000
    427       5.2266      0.00000
    428       6.0125      0.00000
    429       6.3611      0.00000
    430       6.4656      0.00000
    431       6.7738      0.00000
    432       6.8544      0.00000
    433       6.9012      0.00000
    434       6.9345      0.00000
    435       6.9379      0.00000
    436       6.9447      0.00000
    437       6.9577      0.00000
    438       6.9697      0.00000
    439       6.9774      0.00000
    440       7.0084      0.00000
    441       7.0578      0.00000
    442       7.0748      0.00000
    443       7.0841      0.00000
    444       7.1039      0.00000
    445       7.1136      0.00000
    446       7.1179      0.00000
    447       7.1308      0.00000
    448       7.1410      0.00000
    449       7.1644      0.00000
    450       7.1692      0.00000
    451       7.1896      0.00000
    452       7.2002      0.00000
    453       7.2116      0.00000
    454       7.2325      0.00000
    455       7.2518      0.00000
    456       7.2647      0.00000
    457       7.2732      0.00000
    458       7.2883      0.00000
    459       7.3012      0.00000
    460       7.3137      0.00000
    461       7.3264      0.00000
    462       7.3494      0.00000
    463       7.3560      0.00000
    464       7.3946      0.00000
    465       7.4062      0.00000
    466       7.4228      0.00000
    467       7.4354      0.00000
    468       7.4413      0.00000
    469       7.4563      0.00000
    470       7.4702      0.00000
    471       7.4869      0.00000
    472       7.5045      0.00000
    473       7.5216      0.00000
    474       7.5367      0.00000
    475       7.5597      0.00000
    476       7.5665      0.00000
    477       7.5861      0.00000
    478       7.5904      0.00000
    479       7.6148      0.00000
    480       7.6185      0.00000
    481       7.6419      0.00000
    482       7.6647      0.00000
    483       7.6853      0.00000
    484       7.7016      0.00000
    485       7.7242      0.00000
    486       7.7363      0.00000
    487       7.7422      0.00000
    488       7.7894      0.00000
    489       7.8195      0.00000
    490       7.8633      0.00000
    491       7.8716      0.00000
    492       7.8842      0.00000
    493       7.9024      0.00000
    494       7.9228      0.00000
    495       7.9451      0.00000
    496       7.9601      0.00000
    497       7.9764      0.00000
    498       7.9970      0.00000
    499       8.0206      0.00000
    500       8.0302      0.00000
    501       8.0474      0.00000
    502       8.0546      0.00000
    503       8.0663      0.00000
    504       8.1075      0.00000
    505       8.1825      0.00000
    506       8.2155      0.00000
    507       8.2530      0.00000
    508       8.2921      0.00000
    509       8.3014      0.00000
    510       8.3130      0.00000
    511       8.3484      0.00000
    512       8.3784      0.00000
    513       8.3894      0.00000
    514       8.4103      0.00000
    515       8.4209      0.00000
    516       8.4344      0.00000
    517       8.4662      0.00000
    518       8.4823      0.00000
    519       8.4935      0.00000
    520       8.5022      0.00000
    521       8.5518      0.00000
    522       8.6004      0.00000
    523       8.6198      0.00000
    524       8.6453      0.00000
    525       8.6633      0.00000
    526       8.7186      0.00000
    527       8.7698      0.00000
    528       8.8307      0.00000
    529       8.8335      0.00000
    530       8.8717      0.00000
    531       8.9198      0.00000
    532       8.9616      0.00000
    533       9.0051      0.00000
    534       9.0581      0.00000
    535       9.0628      0.00000
    536       9.1194      0.00000
    537       9.1569      0.00000
    538       9.1833      0.00000
    539       9.2032      0.00000
    540       9.2165      0.00000
    541       9.2547      0.00000
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    543       9.3072      0.00000
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    546       9.5142      0.00000
    547       9.5180      0.00000
    548       9.6697      0.00000
    549       9.7014      0.00000
    550       9.7726      0.00000
    551       9.7939      0.00000
    552       9.8236      0.00000
    553       9.8511      0.00000
    554       9.8802      0.00000
    555       9.9096      0.00000
    556       9.9177      0.00000
    557       9.9439      0.00000
    558       9.9657      0.00000
    559       9.9859      0.00000
    560      10.0219      0.00000
    561      10.0537      0.00000
    562      10.0857      0.00000
    563      10.0925      0.00000
    564      10.1183      0.00000
    565      10.1591      0.00000
    566      10.2068      0.00000
    567      10.2239      0.00000
    568      10.2534      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.875 -19.086   0.029   0.009  -0.002  -0.037  -0.011   0.001
-19.086   7.066   0.018   0.005  -0.001   0.003   0.001  -0.000
  0.029   0.018 -23.092   0.041   0.001   7.496  -0.029  -0.001
  0.009   0.005   0.041 -23.126  -0.002  -0.029   7.521   0.001
 -0.002  -0.001   0.001  -0.002 -23.134  -0.001   0.001   7.527
 -0.037   0.003   7.496  -0.029  -0.001   6.421   0.012   0.000
 -0.011   0.001  -0.029   7.521   0.001   0.012   6.406  -0.000
  0.001  -0.000  -0.001   0.001   7.527   0.000  -0.000   6.401
  0.000   0.001  -0.001   0.000   0.019   0.001  -0.000  -0.016
  0.019   0.018   0.029   0.025   0.000  -0.014  -0.019  -0.000
 -0.001  -0.005  -0.025   0.004   0.001   0.015  -0.004  -0.000
 -0.001  -0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.003
 -0.010  -0.007  -0.049  -0.015  -0.002   0.029   0.005   0.001
  0.001   0.001  -0.001   0.000   0.023   0.001  -0.000  -0.020
  0.024   0.022   0.036   0.031   0.000  -0.017  -0.024  -0.000
 -0.002  -0.007  -0.031   0.005   0.001   0.018  -0.005  -0.000
 -0.001  -0.001   0.000  -0.001  -0.001  -0.000   0.001  -0.004
 -0.013  -0.009  -0.060  -0.018  -0.002   0.035   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.875 -19.084   0.029   0.009  -0.001  -0.037  -0.011   0.001
-19.084   7.064   0.018   0.005  -0.001   0.003   0.001  -0.000
  0.029   0.018 -23.090   0.041   0.002   7.495  -0.029  -0.001
  0.009   0.005   0.041 -23.124  -0.001  -0.029   7.521   0.001
 -0.001  -0.001   0.002  -0.001 -23.133  -0.001   0.001   7.527
 -0.037   0.003   7.495  -0.029  -0.001   6.421   0.012   0.000
 -0.011   0.001  -0.029   7.521   0.001   0.012   6.407  -0.000
  0.001  -0.000  -0.001   0.001   7.527   0.000  -0.000   6.401
  0.001   0.001  -0.000   0.001   0.019   0.000  -0.000  -0.016
  0.019   0.018   0.030   0.025   0.001  -0.014  -0.019  -0.000
 -0.001  -0.005  -0.025   0.004   0.000   0.015  -0.004  -0.000
 -0.001  -0.001   0.001  -0.001  -0.001  -0.000   0.001  -0.003
 -0.010  -0.007  -0.050  -0.015  -0.002   0.029   0.005   0.001
  0.001   0.001  -0.000   0.001   0.023   0.000  -0.000  -0.020
  0.024   0.022   0.036   0.031   0.001  -0.017  -0.024  -0.000
 -0.002  -0.007  -0.031   0.005   0.001   0.018  -0.005  -0.000
 -0.001  -0.001   0.001  -0.001  -0.001  -0.000   0.001  -0.004
 -0.013  -0.009  -0.061  -0.019  -0.002   0.036   0.007   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.000   0.000   0.000  -0.001  -0.000   0.000   0.001   0.039  -0.013   0.000  -0.034  -0.001  -0.035   0.011
 -0.134   1.585  -0.008  -0.001   0.001  -0.120  -0.033  -0.003   0.025   0.579  -0.267   0.003  -0.391  -0.016  -0.372   0.180
  0.000  -0.008   1.964   0.000   0.000  -0.073   0.004   0.000  -0.003  -0.087   0.048  -0.001   0.106   0.003   0.076  -0.040
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.080   0.000  -0.001  -0.004   0.011   0.001   0.065   0.001  -0.000  -0.010
  0.000   0.001   0.000   0.000   1.963   0.000   0.000  -0.081   0.020  -0.001   0.001   0.047   0.003  -0.020   0.001  -0.001
 -0.001  -0.120  -0.073   0.003   0.000   0.239   0.028   0.001  -0.031  -0.492   0.227  -0.001   0.501   0.021   0.318  -0.144
 -0.000  -0.033   0.004  -0.080   0.000   0.028   0.199  -0.000  -0.004  -0.034   0.009   0.000   0.312   0.003   0.021  -0.003
  0.000  -0.003   0.000   0.000  -0.081   0.001  -0.000   0.207   0.070  -0.003   0.006   0.290   0.014  -0.051   0.002  -0.004
  0.001   0.025  -0.003  -0.001   0.020  -0.031  -0.004   0.070   3.291   0.086  -0.039   0.673   0.019  -1.981  -0.061   0.026
  0.039   0.579  -0.087  -0.004  -0.001  -0.492  -0.034  -0.003   0.086   4.581  -0.749   0.029  -1.552  -0.060  -2.876   0.476
 -0.013  -0.267   0.048   0.011   0.001   0.227   0.009   0.006  -0.039  -0.749   8.777   0.015   0.662   0.026   0.472  -5.732
  0.000   0.003  -0.001   0.001   0.047  -0.001   0.000   0.290   0.673   0.029   0.015   3.276  -0.079  -0.437  -0.020  -0.009
 -0.034  -0.391   0.106   0.065   0.003   0.501   0.312   0.014   0.019  -1.552   0.662  -0.079  10.610  -0.015   1.026  -0.467
 -0.001  -0.016   0.003   0.001  -0.020   0.021   0.003  -0.051  -1.981  -0.060   0.026  -0.437  -0.015   1.197   0.043  -0.017
 -0.035  -0.372   0.076  -0.000   0.001   0.318   0.021   0.002  -0.061  -2.876   0.472  -0.020   1.026   0.043   1.834  -0.313
  0.011   0.180  -0.040  -0.010  -0.001  -0.144  -0.003  -0.004   0.026   0.476  -5.732  -0.009  -0.467  -0.017  -0.313   3.787
 -0.000  -0.003   0.001  -0.001  -0.044   0.001  -0.000  -0.194  -0.439  -0.020  -0.009  -2.076   0.054   0.288   0.013   0.005
  0.030   0.259  -0.088  -0.057  -0.003  -0.323  -0.215  -0.010  -0.015   1.023  -0.468   0.054  -7.052   0.011  -0.695   0.333
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.003  -0.001  -0.001   0.000
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.004  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000   0.001
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000  -0.001   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.004   0.001  -0.001   0.002   0.001   0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000   0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.000  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.235   6.324   1.710  10.269
    2        2.253   6.325   1.788  10.366
    3        2.256   6.329   1.798  10.383
    4        2.229   6.318   1.616  10.162
    5        2.228   6.315   1.612  10.155
    6        2.233   6.323   1.707  10.263
    7        2.231   6.322   1.626  10.179
    8        2.229   6.319   1.619  10.167
    9        2.252   6.326   1.771  10.350
   10        2.236   6.309   1.686  10.231
   11        2.228   6.300   1.660  10.189
   12        2.231   6.321   1.639  10.191
   13        2.229   6.316   1.619  10.165
   14        2.229   6.317   1.615  10.162
   15        2.230   6.321   1.628  10.179
   16        2.230   6.320   1.622  10.172
   17        2.230   6.320   1.621  10.171
   18        2.231   6.323   1.656  10.209
   19        2.228   6.316   1.629  10.174
   20        2.231   6.321   1.628  10.180
   21        2.235   6.330   1.636  10.200
   22        2.229   6.317   1.623  10.169
   23        2.228   6.316   1.612  10.156
   24        2.232   6.324   1.647  10.203
   25        2.231   6.321   1.621  10.173
   26        2.226   6.310   1.608  10.144
   27        2.250   6.325   1.779  10.355
   28        2.232   6.325   1.635  10.191
   29        2.231   6.324   1.627  10.182
   30        2.227   6.298   1.644  10.169
   31        2.229   6.316   1.614  10.158
   32        2.228   6.314   1.612  10.154
   33        2.234   6.321   1.650  10.204
   34        2.231   6.322   1.622  10.175
   35        2.232   6.323   1.634  10.188
   36        1.586   3.527   0.000   5.113
   37        1.580   3.530   0.000   5.110
   38        1.573   3.532   0.000   5.105
   39        1.576   3.555   0.000   5.132
   40        1.576   3.550   0.000   5.126
   41        1.577   3.552   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.576   3.549   0.000   5.126
   45        1.624   3.444   0.000   5.068
   46        1.598   3.513   0.000   5.111
   47        1.585   3.557   0.000   5.142
   48        1.574   3.547   0.000   5.121
   49        1.575   3.554   0.000   5.129
   50        1.575   3.545   0.000   5.120
   51        1.578   3.560   0.000   5.138
   52        1.575   3.551   0.000   5.126
   53        1.575   3.544   0.000   5.119
   54        1.588   3.525   0.000   5.113
   55        1.576   3.554   0.000   5.130
   56        1.577   3.559   0.000   5.136
   57        1.574   3.521   0.000   5.095
   58        1.577   3.554   0.000   5.131
   59        1.575   3.545   0.000   5.121
   60        1.577   3.535   0.000   5.112
   61        1.575   3.548   0.000   5.123
   62        1.576   3.553   0.000   5.129
   63        1.625   3.438   0.000   5.064
   64        1.575   3.550   0.000   5.126
   65        1.574   3.542   0.000   5.116
   66        1.584   3.566   0.000   5.150
   67        1.576   3.547   0.000   5.123
   68        1.577   3.558   0.000   5.135
   69        1.596   3.491   0.000   5.087
   70        1.577   3.558   0.000   5.135
   71        1.574   3.545   0.000   5.119
   72        1.577   3.549   0.000   5.126
   73        1.577   3.551   0.000   5.128
   74        1.577   3.558   0.000   5.135
   75        1.575   3.544   0.000   5.119
   76        1.577   3.551   0.000   5.128
   77        1.577   3.553   0.000   5.129
   78        1.577   3.552   0.000   5.129
   79        1.576   3.550   0.000   5.126
   80        1.576   3.551   0.000   5.127
   81        1.581   3.569   0.000   5.150
   82        1.576   3.551   0.000   5.127
   83        1.578   3.560   0.000   5.139
   84        1.576   3.551   0.000   5.128
   85        1.576   3.553   0.000   5.129
   86        1.575   3.546   0.000   5.121
   87        1.578   3.555   0.000   5.133
   88        1.576   3.547   0.000   5.123
   89        1.576   3.546   0.000   5.122
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.127
   92        1.576   3.550   0.000   5.127
   93        1.576   3.558   0.000   5.134
   94        1.576   3.545   0.000   5.121
   95        1.577   3.550   0.000   5.126
   96        1.578   3.554   0.000   5.131
   97        1.575   3.552   0.000   5.127
   98        1.575   3.547   0.000   5.122
   99        1.582   3.554   0.000   5.136
  100        1.578   3.545   0.000   5.123
  101        1.575   3.545   0.000   5.120
  102        1.578   3.559   0.000   5.137
  103        1.577   3.548   0.000   5.125
  104        1.576   3.550   0.000   5.126
  105        1.578   3.566   0.000   5.144
  106        1.577   3.551   0.000   5.128
  107        1.577   3.555   0.000   5.132
--------------------------------------------------
tot        191.827 476.439  57.814 726.080



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000  -0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000  -0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.001   0.003   0.004
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000  -0.000
   38       -0.000  -0.004   0.000  -0.005
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.016   0.000   0.016
   46        0.001   0.009   0.000   0.010
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000   0.000   0.000   0.000
   53       -0.000   0.000   0.000   0.000
   54       -0.001  -0.019   0.000  -0.020
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.005   0.000   0.006
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.016   0.000  -0.016
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.006
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000  -0.000   0.000  -0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000   0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.000   0.001   0.001
 
    CHARGE:  cpu time    0.1220: real time    0.1223
    FORLOC:  cpu time    0.0330: real time    0.0330
    FORHF :  cpu time  114.3920: real time  116.3036
    FORNL :  cpu time    0.8630: real time    0.8844
    STRESS:  cpu time    2.5035: real time    2.5223
    FORCOR:  cpu time    0.3533: real time    0.3533
    FORHAR:  cpu time    0.0456: real time    0.0458
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21561.37340-21468.49269-14898.38459   182.20600   476.91018   419.67024
  Hartree  7237.19277  7279.47948 11556.52564    65.06952   272.27932   258.13275
  E(xc)   -3311.44974 -3311.25570 -3310.11590     0.32872     0.47219     0.32532
  Local      37.02708   -88.22706-10886.12060  -221.64685  -735.37044  -666.59635
  n-local -1036.47684 -1039.43388 -1037.20348    -2.62173    -5.51363    -2.40001
  augment  2307.00086  2306.99075  2303.60029    -1.56906     1.19964     0.14121
  Kinetic 15838.69469 15833.64685 15791.52622   -17.19519    -4.57617    -5.81230
  Fock    -2681.37339 -2682.32585 -2682.49600    -0.69731    -2.42447    -1.07653
  -------------------------------------------------------------------------------------
  Total      -1.51475    -0.37488     6.57481     3.87410     2.97661     2.38432
  in kB      -1.97658    -0.48917     8.57939     5.05526     3.88414     3.11128
  external pressure =        2.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.231E+02 0.944E+02 -.410E+01   0.228E+02 -.940E+02 0.411E+01   -.145E-01 -.283E+01 -.835E+00   -.709E-02 0.223E-01 -.310E-02
   -.404E+01 -.206E+03 0.347E+02   0.387E+01 0.203E+03 -.358E+02   -.372E+00 -.229E+01 -.107E+01   -.104E-01 0.110E-01 -.200E-02
   0.205E+03 -.111E+02 -.167E+02   -.202E+03 0.115E+02 0.183E+02   0.202E+01 0.100E+00 0.154E+01   -.330E-02 -.213E-01 -.659E-02
   0.231E+02 0.276E+02 0.663E+01   -.233E+02 -.276E+02 -.664E+01   0.122E-01 -.410E+00 0.118E+00   0.274E-02 0.769E-02 -.308E-02
   0.399E+02 -.398E+02 -.114E+02   -.401E+02 0.393E+02 0.114E+02   0.142E+00 -.372E+00 -.217E+00   -.950E-02 0.137E-01 -.712E-02
   -.810E+02 0.300E+01 0.620E+01   0.821E+02 -.263E+01 -.629E+01   0.256E+01 -.178E+00 0.541E+00   0.375E-02 -.159E-01 -.729E-02
   -.401E+01 0.183E+02 0.967E+01   0.438E+01 -.185E+02 -.100E+02   0.492E+00 -.159E+00 0.212E+00   0.484E-02 0.187E-01 -.180E-02
   -.498E+02 -.126E+02 -.987E+00   0.497E+02 0.124E+02 0.104E+01   -.156E+00 0.232E+00 -.632E-01   0.198E-01 0.306E-02 -.860E-03
   0.148E+01 0.829E+01 -.302E+03   -.194E+01 -.691E+01 0.300E+03   -.196E+00 0.110E+01 -.219E+01   0.359E-02 -.138E-01 0.438E-02
   -.150E+02 0.588E+02 -.130E+03   0.145E+02 -.612E+02 0.131E+03   -.531E-01 -.175E+01 0.139E+01   -.283E-02 -.148E-01 -.704E-03
   0.276E+01 -.915E+02 -.235E+02   -.272E+01 0.887E+02 0.222E+02   0.335E+00 -.225E+01 0.312E-01   -.663E-02 0.272E-01 0.804E-02
   0.737E+02 -.194E+02 -.295E+02   -.735E+02 0.195E+02 0.296E+02   0.405E+00 0.471E+00 0.526E+00   -.501E-02 -.909E-02 0.358E-02
   0.483E+02 0.218E+02 -.638E+02   -.486E+02 -.219E+02 0.635E+02   -.279E+00 0.376E+00 -.647E+00   -.379E-03 -.732E-02 -.370E-02
   0.256E+02 -.753E+00 -.211E+02   -.255E+02 0.659E+00 0.214E+02   0.103E+00 0.152E+00 -.210E+00   -.297E-02 0.170E-01 -.742E-02
   -.493E+02 -.202E+02 -.333E+02   0.492E+02 0.203E+02 0.338E+02   0.481E+00 -.137E+00 0.298E+00   0.647E-02 -.163E-01 0.277E-02
   -.192E+02 0.187E+02 -.383E+02   0.198E+02 -.183E+02 0.386E+02   0.253E+00 -.197E+00 -.206E+00   0.596E-02 -.163E-02 -.347E-02
   -.218E+02 -.105E+01 -.246E+02   0.218E+02 0.479E+00 0.251E+02   0.329E+00 -.666E-01 -.141E+00   0.253E-02 0.150E-01 -.643E-02
   0.129E+02 -.284E+02 0.145E+02   -.115E+02 0.275E+02 -.141E+02   0.721E+00 -.795E+00 0.465E+00   -.112E-01 -.109E-01 0.100E-01
   -.128E+02 0.167E+02 -.862E+01   0.120E+02 -.155E+02 0.896E+01   -.964E+00 0.200E+00 0.116E+00   -.837E-02 -.126E-01 0.173E-02
   0.216E+02 -.336E+01 -.279E+02   -.217E+02 0.303E+01 0.277E+02   0.322E+00 -.462E+00 -.413E+00   0.416E-02 0.199E-01 -.257E-02
   0.202E+02 -.191E+02 0.194E+02   -.202E+02 0.190E+02 -.198E+02   0.371E-02 -.397E+00 0.133E+00   0.909E-03 -.126E-01 0.116E-01
   0.160E+02 0.155E+02 0.252E+02   -.159E+02 -.153E+02 -.249E+02   0.147E+00 -.461E-01 0.552E+00   0.706E-02 0.181E-02 0.278E-02
   0.159E+02 -.813E+01 0.368E+01   -.158E+02 0.791E+01 -.354E+01   0.348E+00 -.360E+00 0.550E-03   0.700E-02 0.151E-01 0.190E-02
   -.284E+02 -.682E+00 -.652E+01   0.273E+02 0.878E+00 0.529E+01   -.561E+00 0.767E+00 -.223E+00   0.865E-02 -.142E-01 0.268E-02
   -.840E+00 -.906E+00 -.141E+02   0.142E+01 0.975E+00 0.141E+02   0.407E+00 -.997E-01 0.371E-02   0.467E-03 -.496E-02 -.113E-02
   -.278E+02 -.731E+01 -.272E+02   0.280E+02 0.733E+01 0.267E+02   -.636E-01 0.408E+00 -.220E+00   -.691E-03 0.157E-01 -.241E-02
   -.190E+02 -.165E+02 0.313E+03   0.180E+02 0.168E+02 -.309E+03   -.210E+01 -.160E+00 0.170E+01   -.822E-02 -.256E-01 0.178E-04
   -.570E+01 0.404E+02 0.295E+02   0.533E+01 -.408E+02 -.299E+02   -.126E+00 -.462E+00 -.285E+00   -.884E-02 0.170E-01 0.414E-02
   0.125E+02 -.284E+02 0.456E+02   -.124E+02 0.290E+02 -.460E+02   0.203E+00 0.174E+00 -.383E-01   -.186E-01 0.243E-02 -.155E-02
   0.125E+03 0.291E+02 0.503E+02   -.121E+03 -.287E+02 -.492E+02   0.168E+01 0.650E+00 0.564E+00   -.318E-02 -.106E-01 0.696E-03
   0.535E+01 0.164E+02 0.812E+01   -.526E+01 -.167E+02 -.832E+01   0.810E-01 0.584E-01 -.221E+00   0.578E-02 0.160E-01 0.458E-02
   0.101E+02 -.166E+02 0.100E+02   -.101E+02 0.170E+02 -.102E+02   0.925E-01 -.173E-01 -.337E-01   0.102E-01 -.885E-02 0.126E-03
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 -----------------------------------------------------------------------------------------------
   0.277E+02 -.259E+02 0.821E+00   -.117E-12 -.355E-13 0.169E-11   -.100E+02 0.781E+01 0.796E+00   0.127E-01 0.189E-01 -.533E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02667      5.49500      2.40696        -0.117670      0.767882      0.143027
      0.00301      9.20503      2.43478         0.225561     -0.060114     -0.131368
      4.04125      1.93504      2.34052         0.231907      0.099395      0.197976
      3.81239      5.64767      2.40055         0.008775      0.275457     -0.031078
      3.83296      9.43157      2.39010        -0.183168     -0.175048      0.152169
      7.69098      1.90104      2.37924         0.530587      0.207031      0.254272
      7.61629      5.66349      2.43050        -0.071759     -0.057254     -0.328221
      7.56649      9.46300      2.37938         0.039281     -0.298845     -0.003647
     11.30806      0.00710      9.30539        -0.041571      0.534236      0.606347
     11.29530      3.60093      0.10093        -0.314891     -0.251555     -0.729600
      0.04625      7.48580      0.01538        -0.142516     -0.085503     -0.179265
      3.80290      0.04517      0.03307        -0.192082     -0.108076     -0.307955
      3.72118      3.83107      9.52424         0.047329     -0.147405      0.115435
      3.79932      7.58460     -0.01368         0.010828     -0.048093      0.278624
      7.56269     -0.00081      0.00868        -0.239482      0.104671      0.120284
      7.56664      3.77927     -0.01256         0.163822      0.262399      0.268949
      7.59100      7.53825      0.00855        -0.075237     -0.315798      0.412681
      1.96912     11.25243      7.15921         0.283571     -0.055507     -0.163261
      1.81861      3.76322      7.17660        -0.081320      0.547146      0.022103
      1.92841      7.51240      7.16460        -0.214208     -0.018416      0.254824
      5.66916     -0.01337      7.19890         0.015639      0.100965     -0.481179
      5.66344      3.77774      7.22520        -0.002725     -0.005589     -0.060712
      5.71599      7.52032      7.19905        -0.129135      0.092239      0.093193
      9.35561      0.07391      7.13514        -0.206360     -0.147621     -0.370924
      9.45206      3.78110      7.16953         0.058913      0.197994     -0.023388
      9.46574      7.60918      7.19334         0.177865     -0.169913     -0.204531
      1.75176      1.86331      4.90949        -0.155688      0.327696     -0.232916
      1.92031      5.64142      4.77472        -0.125454     -0.051853      0.031610
      1.93287      9.41268      4.76834         0.098030      0.180134     -0.262547
      5.68774      1.92998      4.81839         0.422337     -0.157311     -0.153522
      5.69303      5.67034      4.78404         0.151495     -0.099135     -0.068937
      5.71738      9.44108      4.81356        -0.046250      0.212341      0.001379
      9.48426      1.93074      4.71428         0.535209     -0.048963     -0.443274
      9.49320      5.69228      4.82925        -0.054274     -0.122540     -0.062995
      9.47171      9.47503      4.77351        -0.120767      0.142147      0.303670
     11.21920      1.80279      0.04140         0.184980     -0.178854      0.203806
      0.03113      5.73014      0.42322         0.009031     -0.160612     -0.277566
      0.06923      9.60800      0.61300        -0.107938      0.022080      0.064527
      3.80208      1.90487      0.37997        -0.028308      0.195903     -0.074102
      3.71662      5.68236      0.41592         0.128341     -0.071753     -0.261957
      3.76608      9.46478      0.43415         0.092806     -0.171504     -0.066323
      7.52638      1.90782      0.39661         0.167741     -0.221746     -0.065892
      7.54483      5.66727      0.43594         0.054824      0.288978     -0.074597
      7.47912      9.42569      0.40303         0.144396      0.188314      0.022323
      0.54039      0.55492      2.21026        -4.016443     -5.139519     -1.269778
      0.00196      3.80995      1.91383         0.168976     -0.814252      0.210231
     11.28717      7.50072      2.05108         0.075637      0.305872     -0.110312
      3.77782      0.04276      1.98661        -0.067652      0.041686     -0.112071
      3.70218      3.79524      1.96862         0.011497     -0.354737     -0.031797
      3.90323      7.55730      1.97459        -0.178992      0.164202      0.102726
      7.52554      0.00766      1.94866         0.001842     -0.091675     -0.029583
      7.66727      3.79608      1.98214        -0.087867     -0.164932      0.010724
      7.60388      7.56092      2.00334        -0.026764      0.235342     -0.058919
      0.00335      1.98670      4.60656         0.418251     -0.264259      0.121131
      0.04003      5.65299      4.41179        -0.075016     -0.160414     -0.204891
      0.02419      9.46325      4.37219         0.161969     -0.194314      0.036408
      3.57956      1.91069      4.12386        -0.020500     -0.013168     -0.079454
      3.80368      5.66658      4.37032         0.095624      0.101399      0.005544
      3.81836      9.42367      4.38888        -0.115295     -0.133736      0.009842
      7.48597      1.92435      4.41262        -0.144985     -0.097090      0.095852
      7.58044      5.72805      4.39816        -0.200333     -0.057710      0.158437
      7.59418      9.40520      4.36025        -0.214465     -0.001234     -0.012698
      1.22897      1.43883      2.43903         4.187332      4.978643      1.322455
      1.91798      5.71343      2.81434        -0.008400     -0.157996      0.003208
      1.93312      9.42487      2.79271        -0.237465      0.040983      0.116674
      5.73999      1.98643      2.77822        -0.526661     -0.172016     -0.042336
      5.70157      5.60425      2.81513        -0.254279      0.047984      0.045379
      5.69673      9.51907      2.84217        -0.059570     -0.133592     -0.210746
      9.39442      1.74580      2.86517        -0.195384      0.161864      0.083364
      9.46078      5.69032      2.83928         0.306713     -0.136070     -0.049539
      9.47262      9.58046      2.77070         0.101041     -0.132517      0.053354
      1.86989     -0.03145      5.12223         0.183797     -0.085677      0.380242
      1.89141      3.79280      5.18147         0.195866      0.010883      0.277302
      1.89037      7.53999      5.22854         0.078111      0.021566     -0.162465
      5.64570      0.01315      5.21710        -0.109133     -0.120001     -0.149823
      5.65091      3.77519      5.19356        -0.162644      0.279013      0.019813
      5.69205      7.55440      5.23441        -0.082436      0.013088     -0.148257
      9.45176      0.01260      5.18604        -0.113504      0.103694      0.222745
      9.40607      3.80085      5.17273        -0.087245      0.097870      0.168684
      9.56030      7.59924      5.23083        -0.230215     -0.237474     -0.097691
      1.90798      1.84820      6.71348         0.032916      0.055794      0.975333
      1.93437      5.65074      6.79293        -0.023922      0.008351      0.082706
      1.91772      9.43749      6.75143         0.046723     -0.063256      0.100618
      5.61999      1.90714      6.75292         0.005313     -0.005602      0.117794
      5.63144      5.65406      6.77770         0.053001      0.077832      0.028438
      5.79363      9.44386      6.80119        -0.175891     -0.125542     -0.046500
      9.42460      1.90628      6.78274        -0.078232     -0.159696      0.170330
      9.48725      5.67164      6.76597        -0.143566      0.350205      0.123803
      9.32307      9.46691      6.75914         0.164953     -0.219159      0.153452
      1.92428      0.03587      9.09438        -0.149447     -0.155657      0.011089
      1.84345      3.71322      9.15346         0.237665      0.187527      0.045688
      1.90172      7.57783      9.18281         0.107690      0.176215      0.037142
      5.64768     11.31731      9.16065         0.101149     -0.001871      0.091204
      5.65954      3.83579      9.16525        -0.270676     -0.100120      0.056945
      5.67652      7.54100      9.16307        -0.103212      0.028637     -0.054042
      9.39901     11.22260      9.14393         0.059863      0.053760     -0.133495
      9.43735      3.81882      9.15779         0.114226      0.024721     -0.054337
      9.46311      7.61530      9.19720         0.192398      0.164624     -0.091173
     -0.01244     11.23067      7.51428         0.134193      0.025508     -0.510306
     -0.00602      3.75227      7.50770         0.257324      0.097233      0.121961
      0.03622      7.56049      7.61334        -0.246503      0.147455      0.162183
      3.80175     11.29587      7.56146        -0.173544      0.012108     -0.054116
      3.75378      3.73568      7.60748         0.001589      0.143167     -0.009367
      3.78372      7.59949      7.60136         0.289296     -0.092023     -0.097190
      7.52969      0.12759      7.59452         0.013705     -0.159603     -0.028192
      7.54955      3.79318      7.60165        -0.211334     -0.083567     -0.132433
      7.58722      7.45223      7.62513        -0.139554      0.153261     -0.228735
 -----------------------------------------------------------------------------------
    total drift:                                0.090434      0.006416      0.023314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.39801635 eV

  energy  without entropy=    -1175.39801635  energy(sigma->0) =    -1175.39801635
 
 d Force = 0.3922864E-01[-0.622E+00, 0.700E+00]  d Energy = 0.1051040E+00-0.659E-01
 d Force =-0.1904071E+02[-0.259E+02,-0.122E+02]  d Ewald  =-0.1889994E+02-0.141E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8014: real time    2.8049


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.105104  1 .order   -0.039229   -0.700236    0.621778
  (g-gl).g = 0.586E+00      g.g   = 0.615E+00  gl.gl    = 0.877E+00
 g(Force)  = 0.615E+00   g(Stress)= 0.000E+00 ortho     =-0.788E-03
 gamma     =   0.66857
 trial     =   1.14034
 opt step  =   0.68574  (harmonic =   0.60401) maximal distance =0.02157776
 next E    = -1175.517780   (d E  =  -0.22487)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0382: real time    0.0642
    FEWALD:  cpu time    0.0033: real time    0.0038

 real space projection operators:
  total allocation   :      26261.47 KBytes
  max/ min on nodes  :       2198.44       2180.86

    ORTHCH:  cpu time    0.3395: real time    0.3454
     LOOP+:  cpu time  678.5277: real time  688.8753


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3235: real time    0.3456
    SETDIJ:  cpu time    2.4199: real time    2.4433
     EDDAV:  cpu time   57.0870: real time   58.0331
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1192
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.9519: real time   60.9435

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2653672E+00  (-0.1836361E+01)
 number of electron     852.0000032 magnetization      -0.0000000
 augmentation part      164.0357960 magnetization       0.0004006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.83043226
  -exchange      EXHF   =      2658.11542106
  -V(xc)+E(xc)   XCENC  =      3214.56735779
  PAW double counting   =    104444.21916602  -103484.63330642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13533.47335080
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.13265831 eV

  energy without entropy =    -1175.13265831  energy(sigma->0) =    -1175.13265831
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3183
    SETDIJ:  cpu time    2.4304: real time    2.4308
     EDDAV:  cpu time   58.9774: real time   59.9113
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8478: real time   62.7826

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.3614992E+00  (-0.1906024E+00)
 number of electron     852.0000035 magnetization       0.0000000
 augmentation part      164.0243404 magnetization       0.0004082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26066.95968873
  -exchange      EXHF   =      2657.84676331
  -V(xc)+E(xc)   XCENC  =      3214.49252664
  PAW double counting   =    104442.54490910  -103482.88971357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.43144052
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.49415747 eV

  energy without entropy =    -1175.49415747  energy(sigma->0) =    -1175.49415747
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3203
    SETDIJ:  cpu time    2.4292: real time    2.4331
     EDDAV:  cpu time   58.6444: real time   59.2041
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1248
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5185: real time   62.0847

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2437016E-01  (-0.1733233E-01)
 number of electron     852.0000037 magnetization      -0.0000000
 augmentation part      164.0256851 magnetization       0.0003655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.10325948
  -exchange      EXHF   =      2657.98448291
  -V(xc)+E(xc)   XCENC  =      3214.48451373
  PAW double counting   =    104445.80808699  -103486.04703255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.54780553
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.51852764 eV

  energy without entropy =    -1175.51852764  energy(sigma->0) =    -1175.51852764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3238: real time    0.3259
    SETDIJ:  cpu time    2.4426: real time    2.4530
     EDDAV:  cpu time   60.0025: real time   60.3680
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1233: real time    0.1248
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.8945: real time   63.2740

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.9555531E-03  (-0.1067507E-02)
 number of electron     852.0000038 magnetization       0.0000000
 augmentation part      164.0250680 magnetization       0.0003652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.34615791
  -exchange      EXHF   =      2658.02924579
  -V(xc)+E(xc)   XCENC  =      3214.49319780
  PAW double counting   =    104446.26861237  -103486.46205650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.40289993
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.51757209 eV

  energy without entropy =    -1175.51757209  energy(sigma->0) =    -1175.51757209
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3250: real time    0.3266
    SETDIJ:  cpu time    2.4559: real time    2.4712
     EDDAV:  cpu time   58.5485: real time   59.2380
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1207
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   61.4526: real time   62.1596

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.4030534E-03  (-0.2019745E-03)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0241497 magnetization       0.0003654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.49433728
  -exchange      EXHF   =      2658.02421683
  -V(xc)+E(xc)   XCENC  =      3214.49900244
  PAW double counting   =    104445.92836166  -103486.08481773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.29208124
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.51716903 eV

  energy without entropy =    -1175.51716903  energy(sigma->0) =    -1175.51716903
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3221
    SETDIJ:  cpu time    2.4255: real time    2.4308
     EDDAV:  cpu time   59.4262: real time   60.0495
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1226
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.2959: real time   62.9272

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5454583E-04  (-0.6140788E-04)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0238731 magnetization       0.0003934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.56680394
  -exchange      EXHF   =      2658.02424061
  -V(xc)+E(xc)   XCENC  =      3214.50221003
  PAW double counting   =    104445.67350309  -103485.80424754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.24850303
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.51711449 eV

  energy without entropy =    -1175.51711449  energy(sigma->0) =    -1175.51711449
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3258: real time    0.3262
    SETDIJ:  cpu time    2.4644: real time    2.4664
     EDDAV:  cpu time   57.5561: real time   59.2191
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1223
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.4695: real time   62.1362

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.5178430E-05  (-0.1652336E-04)
 number of electron     852.0000040 magnetization       0.0000000
 augmentation part      164.0238883 magnetization       0.0003968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.60712056
  -exchange      EXHF   =      2658.02420096
  -V(xc)+E(xc)   XCENC  =      3214.50398118
  PAW double counting   =    104445.39626508  -103485.51022414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.22669813
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.51710931 eV

  energy without entropy =    -1175.51710931  energy(sigma->0) =    -1175.51710931
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3203
    SETDIJ:  cpu time    2.4345: real time    2.4502
     EDDAV:  cpu time   57.1974: real time   58.0514
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.9493: real time   60.8228

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.1190754E-05  (-0.1948736E-05)
 number of electron     852.0000040 magnetization       0.0000000
 augmentation part      164.0238883 magnetization       0.0003968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57936.91463659
  -Hartree energ DENC   =    -26067.63061206
  -exchange      EXHF   =      2658.02279024
  -V(xc)+E(xc)   XCENC  =      3214.50479308
  PAW double counting   =    104445.19174621  -103485.29520139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.21311049
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.51710812 eV

  energy without entropy =    -1175.51710812  energy(sigma->0) =    -1175.51710812
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0888       2 -72.0706       3 -72.0525       4 -72.4838       5 -72.5275
       6 -71.9452       7 -72.3222       8 -72.4557       9 -72.0865      10 -72.0487
      11 -72.3918      12 -72.5061      13 -72.4727      14 -72.4904      15 -72.4615
      16 -72.3322      17 -72.3963      18 -72.5748      19 -72.4634      20 -72.4887
      21 -72.4605      22 -72.4359      23 -72.5439      24 -72.4230      25 -72.2871
      26 -72.4790      27 -72.0044      28 -72.3835      29 -72.4707      30 -72.5159
      31 -72.4734      32 -72.5296      33 -71.9933      34 -72.3065      35 -72.4024
      36 -63.7781      37 -64.0891      38 -64.1634      39 -64.1873      40 -64.1674
      41 -64.2199      42 -64.0618      43 -63.9767      44 -64.0984      45 -69.2560
      46 -64.1081      47 -64.6232      48 -64.2099      49 -64.2080      50 -64.1432
      51 -64.1654      52 -63.9570      53 -64.0190      54 -63.6411      55 -64.0154
      56 -64.1366      57 -64.1262      58 -64.1397      59 -64.1705      60 -64.0066
      61 -64.0505      62 -64.1631      63 -69.2788      64 -64.1306      65 -64.1762
      66 -64.6595      67 -64.0570      68 -64.2246      69 -63.7039      70 -64.0240
      71 -64.1295      72 -64.1935      73 -64.0997      74 -64.1943      75 -64.1376
      76 -64.1633      77 -64.1665      78 -64.0818      79 -63.9134      80 -64.0309
      81 -64.6283      82 -64.2350      83 -64.2978      84 -64.1842      85 -64.2035
      86 -64.1832      87 -63.9769      88 -63.9900      89 -64.0696      90 -64.2654
      91 -64.1223      92 -64.1089      93 -64.2270      94 -64.0874      95 -64.1289
      96 -64.2281      97 -63.9494      98 -64.1115      99 -64.6039     100 -63.9398
     101 -64.1807     102 -64.2995     103 -64.1297     104 -64.1772     105 -64.3176
     106 -64.0548     107 -64.2062
 
 
 
 E-fermi :   2.5209     XC(G=0):  -8.7405     alpha+bet :-12.3988

 Fermi energy:         2.5208637446

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5549      1.00000
      2     -58.5068      1.00000
      3     -58.4950      1.00000
      4     -58.4863      1.00000
      5     -58.4823      1.00000
      6     -58.4728      1.00000
      7     -58.4612      1.00000
      8     -58.4530      1.00000
      9     -58.4442      1.00000
     10     -58.4393      1.00000
     11     -58.4382      1.00000
     12     -58.4360      1.00000
     13     -58.4331      1.00000
     14     -58.4276      1.00000
     15     -58.4266      1.00000
     16     -58.4237      1.00000
     17     -58.4125      1.00000
     18     -58.3986      1.00000
     19     -58.3959      1.00000
     20     -58.3707      1.00000
     21     -58.3643      1.00000
     22     -58.3568      1.00000
     23     -58.3517      1.00000
     24     -58.2989      1.00000
     25     -58.2838      1.00000
     26     -58.2698      1.00000
     27     -58.2444      1.00000
     28     -58.1279      1.00000
     29     -58.1211      1.00000
     30     -58.1076      1.00000
     31     -58.0952      1.00000
     32     -58.0497      1.00000
     33     -58.0328      1.00000
     34     -57.9787      1.00000
     35     -57.9449      1.00000
     36     -33.3264      1.00000
     37     -33.3080      1.00000
     38     -33.2934      1.00000
     39     -33.2796      1.00000
     40     -33.2775      1.00000
     41     -33.2690      1.00000
     42     -33.2540      1.00000
     43     -33.2460      1.00000
     44     -33.2350      1.00000
     45     -33.2276      1.00000
     46     -33.2236      1.00000
     47     -33.2141      1.00000
     48     -33.2026      1.00000
     49     -33.1918      1.00000
     50     -33.1897      1.00000
     51     -33.1868      1.00000
     52     -33.1809      1.00000
     53     -33.1594      1.00000
     54     -33.1524      1.00000
     55     -33.1455      1.00000
     56     -33.1379      1.00000
     57     -33.1325      1.00000
     58     -33.1258      1.00000
     59     -33.1231      1.00000
     60     -33.1050      1.00000
     61     -33.0993      1.00000
     62     -33.0948      1.00000
     63     -33.0921      1.00000
     64     -33.0883      1.00000
     65     -33.0848      1.00000
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    560      10.0305      0.00000
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    566      10.2062      0.00000
    567      10.2251      0.00000
    568      10.2453      0.00000
 Fermi energy:         2.5208637446

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5549      1.00000
      2     -58.5068      1.00000
      3     -58.4951      1.00000
      4     -58.4857      1.00000
      5     -58.4823      1.00000
      6     -58.4725      1.00000
      7     -58.4612      1.00000
      8     -58.4530      1.00000
      9     -58.4443      1.00000
     10     -58.4393      1.00000
     11     -58.4382      1.00000
     12     -58.4360      1.00000
     13     -58.4334      1.00000
     14     -58.4276      1.00000
     15     -58.4265      1.00000
     16     -58.4238      1.00000
     17     -58.4125      1.00000
     18     -58.3985      1.00000
     19     -58.3959      1.00000
     20     -58.3713      1.00000
     21     -58.3642      1.00000
     22     -58.3568      1.00000
     23     -58.3516      1.00000
     24     -58.2989      1.00000
     25     -58.2838      1.00000
     26     -58.2697      1.00000
     27     -58.2444      1.00000
     28     -58.1297      1.00000
     29     -58.1213      1.00000
     30     -58.1083      1.00000
     31     -58.0930      1.00000
     32     -58.0446      1.00000
     33     -58.0361      1.00000
     34     -57.9770      1.00000
     35     -57.9457      1.00000
     36     -33.3266      1.00000
     37     -33.3081      1.00000
     38     -33.2933      1.00000
     39     -33.2795      1.00000
     40     -33.2775      1.00000
     41     -33.2690      1.00000
     42     -33.2537      1.00000
     43     -33.2459      1.00000
     44     -33.2350      1.00000
     45     -33.2277      1.00000
     46     -33.2235      1.00000
     47     -33.2141      1.00000
     48     -33.2026      1.00000
     49     -33.1918      1.00000
     50     -33.1897      1.00000
     51     -33.1868      1.00000
     52     -33.1809      1.00000
     53     -33.1594      1.00000
     54     -33.1523      1.00000
     55     -33.1453      1.00000
     56     -33.1378      1.00000
     57     -33.1325      1.00000
     58     -33.1258      1.00000
     59     -33.1232      1.00000
     60     -33.1050      1.00000
     61     -33.0990      1.00000
     62     -33.0948      1.00000
     63     -33.0921      1.00000
     64     -33.0880      1.00000
     65     -33.0848      1.00000
     66     -33.0780      1.00000
     67     -33.0759      1.00000
     68     -33.0746      1.00000
     69     -33.0709      1.00000
     70     -33.0688      1.00000
     71     -33.0657      1.00000
     72     -33.0626      1.00000
     73     -33.0547      1.00000
     74     -33.0516      1.00000
     75     -33.0442      1.00000
     76     -33.0418      1.00000
     77     -33.0365      1.00000
     78     -33.0323      1.00000
     79     -33.0292      1.00000
     80     -33.0276      1.00000
     81     -33.0189      1.00000
     82     -33.0165      1.00000
     83     -33.0128      1.00000
     84     -33.0052      1.00000
     85     -33.0012      1.00000
     86     -32.9927      1.00000
     87     -32.9897      1.00000
     88     -32.9838      1.00000
     89     -32.9789      1.00000
     90     -32.9721      1.00000
     91     -32.9665      1.00000
     92     -32.9621      1.00000
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     96     -32.9463      1.00000
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    100     -32.9209      1.00000
    101     -32.9143      1.00000
    102     -32.9120      1.00000
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    292      -1.1849      1.00000
    293      -1.1741      1.00000
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    300      -1.0791      1.00000
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    341      -0.0418      1.00000
    342      -0.0230      1.00000
    343      -0.0060      1.00000
    344       0.0056      1.00000
    345       0.0775      1.00000
    346       0.0920      1.00000
    347       0.1313      1.00000
    348       0.1595      1.00000
    349       0.2007      1.00000
    350       0.2964      1.00000
    351       0.3524      1.00000
    352       0.3806      1.00000
    353       0.3853      1.00000
    354       0.4210      1.00000
    355       0.4446      1.00000
    356       0.4631      1.00000
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    370       0.7578      1.00000
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    375       0.9355      1.00000
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    378       1.0290      1.00000
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    382       1.1347      1.00000
    383       1.1846      1.00000
    384       1.1929      1.00000
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    388       1.2870      1.00000
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    397       1.4191      1.00000
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    400       1.4416      1.00000
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    403       1.4696      1.00000
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    406       1.5542      1.00000
    407       1.5775      1.00000
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    410       1.6990      1.00000
    411       1.7107      1.00000
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    416       1.9478      1.00000
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    420       2.0153      1.00000
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    425       2.1853      1.00000
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    427       4.8357      0.00000
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    531       8.9270      0.00000
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    539       9.2083      0.00000
    540       9.2170      0.00000
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    555       9.9061      0.00000
    556       9.9263      0.00000
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    560      10.0308      0.00000
    561      10.0611      0.00000
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    567      10.2265      0.00000
    568      10.2491      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.864 -19.113   0.027   0.009  -0.002  -0.034  -0.011   0.002
-19.113   7.089   0.017   0.005  -0.001   0.003   0.001  -0.000
  0.027   0.017 -23.120   0.039   0.002   7.516  -0.028  -0.001
  0.009   0.005   0.039 -23.149  -0.001  -0.028   7.538   0.001
 -0.002  -0.001   0.002  -0.001 -23.157  -0.001   0.001   7.544
 -0.034   0.003   7.516  -0.028  -0.001   6.411   0.012   0.001
 -0.011   0.001  -0.028   7.538   0.001   0.012   6.398  -0.000
  0.002  -0.000  -0.001   0.001   7.544   0.001  -0.000   6.392
  0.001   0.001  -0.001   0.000   0.017   0.001  -0.000  -0.015
  0.018   0.018   0.028   0.023   0.000  -0.013  -0.018  -0.000
 -0.001  -0.005  -0.024   0.005   0.001   0.014  -0.004  -0.001
 -0.001  -0.000   0.000  -0.002  -0.002  -0.000   0.001  -0.003
 -0.009  -0.007  -0.047  -0.015  -0.002   0.027   0.005   0.001
  0.001   0.001  -0.001   0.001   0.022   0.001  -0.000  -0.018
  0.023   0.021   0.034   0.029   0.001  -0.016  -0.022  -0.000
 -0.001  -0.006  -0.029   0.006   0.001   0.017  -0.006  -0.001
 -0.001  -0.001   0.001  -0.002  -0.002  -0.000   0.001  -0.004
 -0.011  -0.008  -0.057  -0.018  -0.003   0.033   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.864 -19.112   0.027   0.009  -0.002  -0.035  -0.011   0.002
-19.112   7.088   0.017   0.005  -0.001   0.003   0.001  -0.000
  0.027   0.017 -23.118   0.040   0.002   7.515  -0.029  -0.001
  0.009   0.005   0.040 -23.147  -0.001  -0.029   7.537   0.001
 -0.002  -0.001   0.002  -0.001 -23.156  -0.001   0.001   7.544
 -0.035   0.003   7.515  -0.029  -0.001   6.411   0.012   0.001
 -0.011   0.001  -0.029   7.537   0.001   0.012   6.398  -0.000
  0.002  -0.000  -0.001   0.001   7.544   0.001  -0.000   6.392
  0.001   0.001  -0.000   0.001   0.017   0.001  -0.000  -0.015
  0.019   0.018   0.029   0.023   0.001  -0.014  -0.018  -0.000
 -0.001  -0.005  -0.024   0.005   0.001   0.014  -0.004  -0.001
 -0.001  -0.000   0.001  -0.002  -0.002  -0.000   0.001  -0.003
 -0.009  -0.007  -0.047  -0.015  -0.002   0.027   0.005   0.001
  0.001   0.001  -0.001   0.001   0.022   0.001  -0.000  -0.019
  0.023   0.021   0.035   0.029   0.001  -0.017  -0.022  -0.000
 -0.001  -0.006  -0.029   0.006   0.001   0.017  -0.006  -0.001
 -0.001  -0.001   0.001  -0.002  -0.002  -0.000   0.001  -0.004
 -0.012  -0.008  -0.058  -0.018  -0.003   0.034   0.006   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.000   0.000   0.000  -0.001  -0.000   0.000   0.002   0.038  -0.011   0.001  -0.031  -0.002  -0.034   0.010
 -0.134   1.583  -0.008  -0.001   0.001  -0.116  -0.035  -0.003   0.032   0.557  -0.238   0.006  -0.353  -0.021  -0.358   0.160
  0.000  -0.008   1.964   0.000   0.000  -0.074   0.003   0.000  -0.004  -0.085   0.046  -0.001   0.102   0.004   0.075  -0.039
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.080   0.000  -0.001  -0.003   0.007   0.001   0.064   0.001  -0.001  -0.006
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.082   0.020  -0.001   0.000   0.047   0.005  -0.020   0.001  -0.000
 -0.001  -0.116  -0.074   0.003   0.000   0.236   0.027   0.002  -0.037  -0.483   0.222  -0.002   0.486   0.025   0.312  -0.140
 -0.000  -0.035   0.003  -0.080   0.000   0.027   0.200  -0.000  -0.005  -0.026  -0.010  -0.001   0.308   0.003   0.016   0.010
  0.000  -0.003   0.000   0.000  -0.082   0.002  -0.000   0.208   0.073  -0.004   0.004   0.291   0.020  -0.052   0.002  -0.003
  0.002   0.032  -0.004  -0.001   0.020  -0.037  -0.005   0.073   3.247   0.102  -0.053   0.653   0.005  -1.953  -0.071   0.035
  0.038   0.557  -0.085  -0.003  -0.001  -0.483  -0.026  -0.004   0.102   4.516  -0.761   0.033  -1.505  -0.071  -2.835   0.484
 -0.011  -0.238   0.046   0.007   0.000   0.222  -0.010   0.004  -0.053  -0.761   8.809   0.010   0.589   0.035   0.480  -5.752
  0.001   0.006  -0.001   0.001   0.047  -0.002  -0.001   0.291   0.653   0.033   0.010   3.298  -0.080  -0.425  -0.022  -0.006
 -0.031  -0.353   0.102   0.064   0.005   0.486   0.308   0.020   0.005  -1.505   0.589  -0.080  10.503  -0.005   0.995  -0.416
 -0.002  -0.021   0.004   0.001  -0.020   0.025   0.003  -0.052  -1.953  -0.071   0.035  -0.425  -0.005   1.180   0.050  -0.024
 -0.034  -0.358   0.075  -0.001   0.001   0.312   0.016   0.002  -0.071  -2.835   0.480  -0.022   0.995   0.050   1.807  -0.318
  0.010   0.160  -0.039  -0.006  -0.000  -0.140   0.010  -0.003   0.035   0.484  -5.752  -0.006  -0.416  -0.024  -0.318   3.800
 -0.000  -0.005   0.001  -0.001  -0.044   0.002   0.001  -0.194  -0.427  -0.023  -0.005  -2.089   0.054   0.280   0.015   0.003
  0.027   0.234  -0.086  -0.056  -0.004  -0.314  -0.213  -0.014  -0.005   0.992  -0.418   0.054  -6.976   0.004  -0.673   0.297
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.003  -0.001  -0.002   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.004   0.006  -0.002   0.001  -0.005  -0.002  -0.003   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002  -0.000  -0.001   0.001   0.001   0.001   0.001
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.001   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.002   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.001  -0.001  -0.001  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.235   6.324   1.704  10.262
    2        2.255   6.326   1.795  10.376
    3        2.257   6.329   1.799  10.385
    4        2.229   6.318   1.615  10.162
    5        2.229   6.317   1.617  10.163
    6        2.233   6.323   1.708  10.264
    7        2.230   6.319   1.623  10.172
    8        2.230   6.319   1.619  10.167
    9        2.253   6.328   1.775  10.357
   10        2.235   6.307   1.686  10.228
   11        2.230   6.304   1.669  10.202
   12        2.230   6.319   1.635  10.184
   13        2.230   6.317   1.622  10.169
   14        2.229   6.318   1.616  10.162
   15        2.230   6.322   1.630  10.183
   16        2.230   6.319   1.621  10.170
   17        2.230   6.320   1.621  10.171
   18        2.231   6.321   1.654  10.206
   19        2.228   6.316   1.630  10.174
   20        2.231   6.320   1.628  10.180
   21        2.235   6.329   1.635  10.199
   22        2.229   6.318   1.625  10.172
   23        2.228   6.316   1.610  10.154
   24        2.232   6.323   1.646  10.201
   25        2.230   6.321   1.620  10.170
   26        2.227   6.311   1.611  10.148
   27        2.250   6.325   1.781  10.355
   28        2.231   6.324   1.636  10.191
   29        2.232   6.325   1.630  10.186
   30        2.227   6.299   1.645  10.172
   31        2.229   6.317   1.614  10.160
   32        2.228   6.315   1.613  10.156
   33        2.235   6.324   1.654  10.213
   34        2.231   6.322   1.623  10.176
   35        2.230   6.319   1.627  10.176
   36        1.586   3.529   0.000   5.115
   37        1.580   3.534   0.000   5.114
   38        1.574   3.532   0.000   5.106
   39        1.576   3.556   0.000   5.132
   40        1.576   3.550   0.000   5.126
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.576   3.548   0.000   5.124
   45        1.619   3.377   0.000   4.996
   46        1.598   3.513   0.000   5.110
   47        1.585   3.558   0.000   5.143
   48        1.574   3.544   0.000   5.118
   49        1.575   3.555   0.000   5.131
   50        1.575   3.548   0.000   5.124
   51        1.578   3.561   0.000   5.139
   52        1.575   3.551   0.000   5.127
   53        1.575   3.545   0.000   5.120
   54        1.588   3.524   0.000   5.112
   55        1.576   3.553   0.000   5.129
   56        1.577   3.557   0.000   5.134
   57        1.574   3.521   0.000   5.094
   58        1.577   3.553   0.000   5.130
   59        1.576   3.548   0.000   5.124
   60        1.577   3.537   0.000   5.114
   61        1.576   3.548   0.000   5.123
   62        1.576   3.552   0.000   5.128
   63        1.620   3.371   0.000   4.992
   64        1.576   3.551   0.000   5.127
   65        1.574   3.544   0.000   5.118
   66        1.584   3.566   0.000   5.150
   67        1.575   3.545   0.000   5.121
   68        1.577   3.559   0.000   5.136
   69        1.596   3.493   0.000   5.089
   70        1.577   3.557   0.000   5.134
   71        1.574   3.541   0.000   5.115
   72        1.577   3.551   0.000   5.128
   73        1.577   3.552   0.000   5.129
   74        1.577   3.556   0.000   5.133
   75        1.575   3.547   0.000   5.122
   76        1.577   3.553   0.000   5.129
   77        1.576   3.551   0.000   5.127
   78        1.577   3.553   0.000   5.130
   79        1.576   3.550   0.000   5.126
   80        1.576   3.549   0.000   5.125
   81        1.581   3.568   0.000   5.149
   82        1.576   3.552   0.000   5.128
   83        1.578   3.559   0.000   5.137
   84        1.576   3.551   0.000   5.128
   85        1.576   3.555   0.000   5.131
   86        1.575   3.546   0.000   5.121
   87        1.578   3.555   0.000   5.132
   88        1.576   3.547   0.000   5.124
   89        1.576   3.546   0.000   5.122
   90        1.577   3.551   0.000   5.127
   91        1.575   3.551   0.000   5.127
   92        1.576   3.550   0.000   5.126
   93        1.577   3.557   0.000   5.134
   94        1.576   3.545   0.000   5.121
   95        1.576   3.550   0.000   5.126
   96        1.578   3.554   0.000   5.131
   97        1.575   3.550   0.000   5.125
   98        1.575   3.547   0.000   5.122
   99        1.581   3.553   0.000   5.134
  100        1.578   3.544   0.000   5.123
  101        1.575   3.548   0.000   5.123
  102        1.578   3.558   0.000   5.136
  103        1.577   3.549   0.000   5.126
  104        1.576   3.548   0.000   5.124
  105        1.579   3.567   0.000   5.146
  106        1.576   3.551   0.000   5.127
  107        1.577   3.554   0.000   5.131
--------------------------------------------------
tot        191.823 476.318  57.835 725.976



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.001   0.004   0.005
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.001   0.001
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000  -0.000   0.000   0.000
   36        0.000   0.012   0.000   0.013
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.005   0.000  -0.005
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.022   0.000   0.022
   46        0.001   0.011   0.000   0.012
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.024   0.000  -0.025
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.006   0.000   0.006
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.020   0.000  -0.020
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000  -0.001   0.002   0.001
 
    CHARGE:  cpu time    0.1189: real time    0.1190
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORHF :  cpu time  116.3020: real time  118.4834
    FORNL :  cpu time    0.8203: real time    0.8211
    STRESS:  cpu time    2.3750: real time    2.3904
    FORCOR:  cpu time    0.3505: real time    0.3541
    FORHAR:  cpu time    0.0447: real time    0.0451
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21598.49935-21469.14528-14869.78993   171.42166   465.65363   426.20803
  Hartree  7217.77124  7280.73721 11569.16925    63.28529   266.51710   263.36248
  E(xc)   -3311.30153 -3311.09508 -3309.89935     0.31853     0.46426     0.33575
  Local      91.75937   -89.58515-10926.48313  -211.54680  -719.31801  -678.99753
  n-local -1036.61477 -1039.38838 -1037.97130    -2.24119    -5.30130    -2.30369
  augment  2306.64564  2306.40265  2303.47711    -1.51591     1.18628     0.19670
  Kinetic 15837.61918 15832.18925 15792.15595   -17.88347    -4.56069    -6.26039
  Fock    -2680.91294 -2681.71949 -2682.58647    -0.49262    -2.30126    -1.09051
  -------------------------------------------------------------------------------------
  Total      -4.28993    -2.36105     7.31537     1.34549     2.34001     1.45085
  in kB      -5.59788    -3.08091     9.54574     1.75571     3.05345     1.89320
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.233E+02 0.954E+02 -.708E+01   0.229E+02 -.950E+02 0.707E+01   -.512E-03 -.267E+01 -.841E+00   0.479E-02 -.137E-01 0.934E-03
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 -----------------------------------------------------------------------------------------------
   0.283E+02 -.260E+02 0.345E+00   -.750E-12 0.526E-12 0.256E-12   -.104E+02 0.794E+01 0.107E+01   -.980E-02 -.757E-02 0.179E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02939      5.49979      2.40703        -0.175649      0.755285      0.199145
      0.00742      9.20732      2.43132         0.088864     -0.015969     -0.049892
      4.03875      1.94169      2.34075         0.248742     -0.046388      0.216334
      3.80886      5.64688      2.39993         0.106708      0.248716     -0.017292
      3.83037      9.42445      2.39152        -0.123398     -0.002541      0.093396
      7.69107      1.90204      2.37743         0.436600      0.152796      0.251937
      7.61851      5.66623      2.42984        -0.127486     -0.067272     -0.271902
      7.56055      9.46310      2.37933         0.139521     -0.265572     -0.022841
     11.30921      0.01012      9.31298        -0.030622      0.343577      0.421479
     11.29761      3.59839      0.10604        -0.341166     -0.258677     -0.859269
      0.04750      7.48028      0.01263        -0.138046      0.159715     -0.093021
      3.80482      0.04783      0.03486        -0.231307     -0.117596     -0.264335
      3.72153      3.83241      9.52050         0.033572     -0.133379      0.159168
      3.80046      7.58871     -0.00910        -0.029918     -0.068764      0.106537
      7.56588      0.00038      0.00898        -0.218447      0.037717      0.113865
      7.56605      3.77906     -0.00913         0.161561      0.237506      0.167815
      7.59098      7.53524      0.01247        -0.028287     -0.214018      0.258777
      1.96891     11.25117      7.15826         0.212306     -0.035936     -0.070836
      1.81736      3.75921      7.16933        -0.104374      0.473208      0.121445
      1.92577      7.50590      7.16140        -0.123712      0.093110      0.280629
      5.67139     -0.01540      7.19973        -0.042908      0.117835     -0.404487
      5.66399      3.77830      7.22278         0.051387     -0.037722     -0.003517
      5.71750      7.51789      7.19970        -0.118155      0.106886      0.067365
      9.35277      0.07250      7.13383        -0.067622     -0.066473     -0.285210
      9.45259      3.78332      7.16815         0.048937      0.112102     -0.002593
      9.47176      7.61416      7.19663         0.026481     -0.218476     -0.241646
      1.74599      1.85734      4.89719        -0.111071      0.348317     -0.139815
      1.92126      5.63542      4.77666        -0.123340      0.083406      0.013811
      1.93921      9.41890      4.76648        -0.048015      0.038772     -0.190335
      5.68807      1.92803      4.81982         0.336316     -0.105901     -0.165029
      5.69674      5.66703      4.78744         0.088224      0.001181     -0.131025
      5.71447      9.44829      4.81605         0.050499      0.039576     -0.002314
      9.47661      1.93097      4.71147         0.563595     -0.030082     -0.323344
      9.49192      5.69116      4.83229        -0.002676     -0.080347     -0.063933
      9.47197      9.47866      4.77202        -0.092925      0.062293      0.228204
     11.21712      1.79813      0.03317         0.179732      0.028644      0.300033
      0.03051      5.73374      0.43348         0.032399     -0.352775     -0.323217
      0.06869      9.60014      0.61367        -0.075286      0.131832     -0.012766
      3.80322      1.90867      0.38181        -0.038634      0.119322     -0.091152
      3.71394      5.68454      0.41762         0.137444     -0.104479     -0.250774
      3.76437      9.46248      0.43541         0.096555     -0.098193     -0.093454
      7.52327      1.90553      0.39693         0.171893     -0.155091     -0.074383
      7.54308      5.67184      0.43363         0.066908      0.167699     -0.002015
      7.47647      9.42627      0.40015         0.151029      0.142019      0.060251
      0.52609      0.54068      2.20703        -1.148679     -1.450498     -0.315736
     -0.00234      3.80847      1.91201         0.193119     -0.763896      0.287923
     11.28432      7.50861      2.05143         0.098482      0.055573     -0.079658
      3.78409      0.03918      1.99064        -0.092428      0.119273     -0.189776
      3.70301      3.79451      1.96872        -0.015904     -0.267019      0.000009
      3.90660      7.56198      1.97094        -0.168782      0.053682      0.178032
      7.52790      0.00742      1.94326        -0.018940     -0.067487      0.052562
      7.67112      3.79276      1.98027        -0.093381     -0.066973      0.020942
      7.60355      7.55869      2.00489        -0.028422      0.243898     -0.054162
      0.00112      1.99274      4.60747         0.435510     -0.284279      0.063617
      0.03862      5.65721      4.41459        -0.004513     -0.184116     -0.244208
      0.02582      9.46596      4.37033         0.099023     -0.182417      0.045262
      3.58389      1.91054      4.12705        -0.071145      0.004572     -0.080937
      3.80566      5.66472      4.36979         0.020399      0.104726      0.016920
      3.82014      9.42382      4.38904        -0.124060     -0.117719      0.048336
      7.48408      1.92571      4.41185        -0.122902     -0.105414      0.076827
      7.57889      5.72927      4.40094        -0.146276     -0.076792      0.099627
      7.59378      9.40284      4.35847        -0.171658      0.031204      0.028624
      1.23886      1.45708      2.44236         1.308030      1.310879      0.372855
      1.91891      5.71442      2.81243        -0.049523     -0.157265      0.018128
      1.93660      9.41989      2.79199        -0.226385      0.062081      0.104685
      5.73606      1.98792      2.77845        -0.406453     -0.162138     -0.047202
      5.69905      5.60554      2.81568        -0.165961      0.036169      0.019429
      5.69722      9.52165      2.84855        -0.079129     -0.137616     -0.264492
      9.39211      1.74398      2.86775        -0.157776      0.145854     -0.016613
      9.46390      5.69250      2.84127         0.231086     -0.149703     -0.083990
      9.46873      9.58304      2.76386         0.151934     -0.145864      0.160721
      1.86547     -0.03280      5.11585         0.205962     -0.050816      0.375527
      1.88571      3.79540      5.18050         0.221037     -0.056294      0.222965
      1.89000      7.54332      5.23056         0.081572     -0.055475     -0.180198
      5.64789      0.01802      5.21958        -0.112799     -0.206385     -0.158321
      5.65319      3.77627      5.19586        -0.159999      0.219784     -0.013552
      5.69513      7.55774      5.23488        -0.104272     -0.056550     -0.134691
      9.45329      0.01757      5.18638        -0.128437     -0.041088      0.199860
      9.40726      3.79465      5.17018        -0.108799      0.249348      0.181855
      9.56658      7.59554      5.23525        -0.252513     -0.085021     -0.137634
      1.90772      1.84709      6.70237         0.045606      0.041932      0.980688
      1.93643      5.64788      6.79146        -0.039158      0.013802      0.086283
      1.91737      9.43915      6.74981         0.047364     -0.044667      0.103207
      5.61983      1.90716      6.75349         0.008955     -0.017451      0.118359
      5.62961      5.64800      6.77687         0.045856      0.187231      0.041848
      5.79884      9.43897      6.80241        -0.201188      0.019368     -0.035286
      9.42638      1.90700      6.77671        -0.103865     -0.189470      0.243469
      9.48953      5.67354      6.76427        -0.154022      0.248702      0.152699
      9.31759      9.46865      6.76245         0.176423     -0.203458      0.086865
      1.92040      0.04045      9.09359         0.001296     -0.176930      0.022249
      1.84458      3.70921      9.14984         0.145965      0.201157      0.100681
      1.90238      7.57696      9.18399         0.091760      0.161018      0.023816
      5.64609     11.31731      9.15998         0.119013     -0.002743      0.103050
      5.65893      3.83688      9.16232        -0.228971     -0.092584      0.096580
      5.68170      7.53949      9.16019        -0.225046      0.030206      0.000491
      9.40279     11.22098      9.14565        -0.059598      0.056915     -0.138228
      9.43324      3.81609      9.15921         0.217739      0.037525     -0.039381
      9.47280      7.61144      9.19763        -0.027974      0.176409     -0.068279
     -0.01123     11.22934      7.52030         0.096157      0.032551     -0.560332
     -0.00581      3.74739      7.50754         0.268615      0.133975      0.121162
      0.02974      7.55751      7.61544        -0.070154      0.143080      0.099628
      3.80301     11.29576      7.56351        -0.182967      0.007630     -0.077108
      3.75225      3.73355      7.61333         0.009713      0.143297     -0.132921
      3.77684      7.60080      7.60174         0.396647     -0.108609     -0.088894
      7.52973      0.13098      7.59752         0.014724     -0.158631     -0.070898
      7.55222      3.79386      7.60168        -0.262809     -0.084722     -0.136789
      7.58530      7.44918      7.62692        -0.053330      0.152385     -0.216290
 -----------------------------------------------------------------------------------
    total drift:                                0.005427      0.001310      0.034862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.51710812 eV

  energy  without entropy=    -1175.51710812  energy(sigma->0) =    -1175.51710812
 
 d Force = 0.1237515E+00[-0.371E-03, 0.248E+00]  d Energy = 0.1190918E+00 0.466E-02
 d Force = 0.9193659E+01[ 0.806E+01, 0.103E+02]  d Ewald  = 0.9183824E+01 0.984E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7786: real time    2.8021


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0543
    FEWALD:  cpu time    0.0026: real time    0.0026

 real space projection operators:
  total allocation   :      26263.72 KBytes
  max/ min on nodes  :       2199.70       2179.92

    ORTHCH:  cpu time    0.3252: real time    0.3315
     LOOP+:  cpu time  616.0276: real time  625.0511


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    0.3226
    SETDIJ:  cpu time    2.4269: real time    2.4529
     EDDAV:  cpu time   59.1178: real time   59.8206
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1235
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9853: real time   62.7217

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1122637E+01  (-0.6128560E+01)
 number of electron     852.0000040 magnetization      -0.0000000
 augmentation part      164.0047687 magnetization       0.0001779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26052.51262507
  -exchange      EXHF   =      2657.63729816
  -V(xc)+E(xc)   XCENC  =      3214.31096122
  PAW double counting   =    104445.07052742  -103485.16713082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13527.96476232
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1174.39447219 eV

  energy without entropy =    -1174.39447219  energy(sigma->0) =    -1174.39447219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3279: real time    0.3306
    SETDIJ:  cpu time    2.4356: real time    2.4462
     EDDAV:  cpu time   58.9778: real time   59.4231
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1296: real time    0.1299
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8732: real time   62.3322

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1263599E+01  (-0.6664885E+00)
 number of electron     852.0000040 magnetization      -0.0000000
 augmentation part      164.0016463 magnetization       0.0005762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26048.99235142
  -exchange      EXHF   =      2657.31674576
  -V(xc)+E(xc)   XCENC  =      3214.14079863
  PAW double counting   =    104420.89687171  -103461.15557393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13532.09582112
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.65807115 eV

  energy without entropy =    -1175.65807115  energy(sigma->0) =    -1175.65807115
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3228: real time    0.3243
    SETDIJ:  cpu time    2.4414: real time    2.4687
     EDDAV:  cpu time   57.8881: real time   59.2573
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1205
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7739: real time   62.1733

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.8725890E-01  (-0.6439101E-01)
 number of electron     852.0000040 magnetization      -0.0000000
 augmentation part      164.0278159 magnetization       0.0005681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26047.53657682
  -exchange      EXHF   =      2657.73254900
  -V(xc)+E(xc)   XCENC  =      3214.14423950
  PAW double counting   =    104384.95527666  -103425.37336755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13533.89871006
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74533005 eV

  energy without entropy =    -1175.74533005  energy(sigma->0) =    -1175.74533005
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3162: real time    0.3205
    SETDIJ:  cpu time    2.4293: real time    2.4321
     EDDAV:  cpu time   59.8480: real time   60.4230
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1238
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.7191: real time   63.3017

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.4719428E-02  (-0.4429555E-02)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0229043 magnetization       0.0005817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26047.03814720
  -exchange      EXHF   =      2657.69450141
  -V(xc)+E(xc)   XCENC  =      3214.14931689
  PAW double counting   =    104355.97860015  -103396.65447575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.10166533
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74061062 eV

  energy without entropy =    -1175.74061062  energy(sigma->0) =    -1175.74061062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3625: real time    0.3681
    SETDIJ:  cpu time    2.4409: real time    2.4519
     EDDAV:  cpu time   58.6821: real time   60.2518
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1249: real time    0.1262
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6127: real time   63.2003

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.1510277E-02  (-0.8563901E-03)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0167569 magnetization       0.0006580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26046.82792824
  -exchange      EXHF   =      2657.64301944
  -V(xc)+E(xc)   XCENC  =      3214.14593187
  PAW double counting   =    104339.64364927  -103380.39235299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.18267889
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.73910035 eV

  energy without entropy =    -1175.73910035  energy(sigma->0) =    -1175.73910035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3220
    SETDIJ:  cpu time    2.4195: real time    2.4369
     EDDAV:  cpu time   58.5747: real time   59.1736
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1279: real time    0.1287
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4423: real time   62.0638

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2373971E-03  (-0.2624616E-03)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0180318 magnetization       0.0006451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26046.64495906
  -exchange      EXHF   =      2657.65932971
  -V(xc)+E(xc)   XCENC  =      3214.14361607
  PAW double counting   =    104332.05864499  -103372.83308589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.35366798
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.73886295 eV

  energy without entropy =    -1175.73886295  energy(sigma->0) =    -1175.73886295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3210
    SETDIJ:  cpu time    2.4474: real time    2.4494
     EDDAV:  cpu time   57.7390: real time   58.0566
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1350: real time    0.1352
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.6425: real time   60.9644

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.6148737E-04  (-0.6774863E-04)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0182947 magnetization       0.0006320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26046.54667408
  -exchange      EXHF   =      2657.66588574
  -V(xc)+E(xc)   XCENC  =      3214.14302628
  PAW double counting   =    104327.27146641  -103368.07014659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.43361843
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.73880146 eV

  energy without entropy =    -1175.73880146  energy(sigma->0) =    -1175.73880146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3196
    SETDIJ:  cpu time    2.4329: real time    2.4338
     EDDAV:  cpu time   58.7459: real time   59.3276
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1210
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.6212: real time   62.2046

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2814940E-04  (-0.1151028E-04)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0182784 magnetization       0.0006669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26046.48328598
  -exchange      EXHF   =      2657.66418397
  -V(xc)+E(xc)   XCENC  =      3214.14213374
  PAW double counting   =    104324.50056673  -103365.31434598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.47928500
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.73877331 eV

  energy without entropy =    -1175.73877331  energy(sigma->0) =    -1175.73877331
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3186
    SETDIJ:  cpu time    2.4292: real time    2.4343
     EDDAV:  cpu time   57.0909: real time   58.3970
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1219
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   59.9616: real time   61.2751

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1064761E-04  (-0.2769605E-05)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0182162 magnetization       0.0006399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26046.44284228
  -exchange      EXHF   =      2657.66333831
  -V(xc)+E(xc)   XCENC  =      3214.14131001
  PAW double counting   =    104322.91992480  -103363.74182942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.50992329
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.73876267 eV

  energy without entropy =    -1175.73876267  energy(sigma->0) =    -1175.73876267
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3271: real time    0.3291
    SETDIJ:  cpu time    2.4458: real time    2.4629
     EDDAV:  cpu time   57.8971: real time   58.3342
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.6709: real time   61.1271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.4318092E-05  (-0.1216249E-05)
 number of electron     852.0000041 magnetization      -0.0000000
 augmentation part      164.0182162 magnetization       0.0006399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57956.58586367
  -Hartree energ DENC   =    -26046.41746427
  -exchange      EXHF   =      2657.66374736
  -V(xc)+E(xc)   XCENC  =      3214.14079900
  PAW double counting   =    104322.04884678  -103362.87520797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.53073845
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.73875835 eV

  energy without entropy =    -1175.73875835  energy(sigma->0) =    -1175.73875835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0465       2 -72.1440       3 -71.9716       4 -72.4755       5 -72.5449
       6 -71.9878       7 -72.3839       8 -72.4754       9 -72.1445      10 -71.9848
      11 -72.4685      12 -72.4624      13 -72.4155      14 -72.4832      15 -72.4375
      16 -72.4077      17 -72.4415      18 -72.4959      19 -72.4076      20 -72.5167
      21 -72.4412      22 -72.4211      23 -72.5078      24 -72.3895      25 -72.3773
      26 -72.5020      27 -72.0335      28 -72.3841      29 -72.4597      30 -72.5377
      31 -72.4619      32 -72.5225      33 -72.1442      34 -72.3730      35 -72.4101
      36 -63.7926      37 -63.9831      38 -64.2166      39 -64.0939      40 -64.1458
      41 -64.1937      42 -64.0452      43 -64.0738      44 -64.1113      45 -69.1320
      46 -63.8452      47 -64.6971      48 -64.2120      49 -64.1217      50 -64.1139
      51 -64.1425      52 -64.0299      53 -64.0714      54 -63.7884      55 -64.0880
      56 -64.1835      57 -64.1120      58 -64.1296      59 -64.1142      60 -64.0646
      61 -64.0610      62 -64.2007      63 -69.1599      64 -64.0680      65 -64.1753
      66 -64.6949      67 -64.1357      68 -64.2056      69 -63.8425      70 -64.0747
      71 -64.2115      72 -64.1178      73 -64.0728      74 -64.2107      75 -64.1203
      76 -64.1370      77 -64.1787      78 -64.1335      79 -64.0074      80 -64.1011
      81 -64.5207      82 -64.2019      83 -64.2725      84 -64.1896      85 -64.1329
      86 -64.1641      87 -64.0370      88 -64.0529      89 -64.0509      90 -64.2513
      91 -64.0670      92 -64.1639      93 -64.1719      94 -64.0709      95 -64.1240
      96 -64.1968      97 -64.0481      98 -64.1480      99 -64.5400     100 -64.0100
     101 -64.1827     102 -64.2944     103 -64.0328     104 -64.1921     105 -64.2520
     106 -64.1060     107 -64.2154
 
 
 
 E-fermi :   2.4485     XC(G=0):  -8.7420     alpha+bet :-12.3988

 Fermi energy:         2.4485091196

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5063      1.00000
      2     -58.5047      1.00000
      3     -58.4843      1.00000
      4     -58.4826      1.00000
      5     -58.4807      1.00000
      6     -58.4676      1.00000
      7     -58.4606      1.00000
      8     -58.4432      1.00000
      9     -58.4401      1.00000
     10     -58.4360      1.00000
     11     -58.4344      1.00000
     12     -58.4335      1.00000
     13     -58.4231      1.00000
     14     -58.4172      1.00000
     15     -58.4132      1.00000
     16     -58.4009      1.00000
     17     -58.3979      1.00000
     18     -58.3922      1.00000
     19     -58.3825      1.00000
     20     -58.3811      1.00000
     21     -58.3700      1.00000
     22     -58.3644      1.00000
     23     -58.3631      1.00000
     24     -58.3498      1.00000
     25     -58.3474      1.00000
     26     -58.3405      1.00000
     27     -58.3250      1.00000
     28     -58.1917      1.00000
     29     -58.1739      1.00000
     30     -58.1186      1.00000
     31     -58.0727      1.00000
     32     -58.0466      1.00000
     33     -58.0342      1.00000
     34     -57.9933      1.00000
     35     -57.9692      1.00000
     36     -33.3071      1.00000
     37     -33.2894      1.00000
     38     -33.2810      1.00000
     39     -33.2708      1.00000
     40     -33.2682      1.00000
     41     -33.2601      1.00000
     42     -33.2385      1.00000
     43     -33.2299      1.00000
     44     -33.2195      1.00000
     45     -33.2143      1.00000
     46     -33.2129      1.00000
     47     -33.2068      1.00000
     48     -33.2023      1.00000
     49     -33.1945      1.00000
     50     -33.1861      1.00000
     51     -33.1757      1.00000
     52     -33.1676      1.00000
     53     -33.1588      1.00000
     54     -33.1494      1.00000
     55     -33.1441      1.00000
     56     -33.1399      1.00000
     57     -33.1286      1.00000
     58     -33.1237      1.00000
     59     -33.1217      1.00000
     60     -33.1154      1.00000
     61     -33.1094      1.00000
     62     -33.1016      1.00000
     63     -33.0987      1.00000
     64     -33.0908      1.00000
     65     -33.0889      1.00000
     66     -33.0841      1.00000
     67     -33.0778      1.00000
     68     -33.0759      1.00000
     69     -33.0670      1.00000
     70     -33.0633      1.00000
     71     -33.0594      1.00000
     72     -33.0564      1.00000
     73     -33.0554      1.00000
     74     -33.0509      1.00000
     75     -33.0492      1.00000
     76     -33.0431      1.00000
     77     -33.0383      1.00000
     78     -33.0360      1.00000
     79     -33.0279      1.00000
     80     -33.0255      1.00000
     81     -33.0203      1.00000
     82     -33.0179      1.00000
     83     -33.0132      1.00000
     84     -33.0092      1.00000
     85     -33.0061      1.00000
     86     -32.9998      1.00000
     87     -32.9953      1.00000
     88     -32.9867      1.00000
     89     -32.9795      1.00000
     90     -32.9775      1.00000
     91     -32.9704      1.00000
     92     -32.9694      1.00000
     93     -32.9607      1.00000
     94     -32.9534      1.00000
     95     -32.9523      1.00000
     96     -32.9497      1.00000
     97     -32.9435      1.00000
     98     -32.9404      1.00000
     99     -32.9370      1.00000
    100     -32.9348      1.00000
    101     -32.9331      1.00000
    102     -32.9240      1.00000
    103     -32.9231      1.00000
    104     -32.9138      1.00000
    105     -32.9131      1.00000
    106     -32.9059      1.00000
    107     -32.9012      1.00000
    108     -32.8940      1.00000
    109     -32.8864      1.00000
    110     -32.8826      1.00000
    111     -32.8804      1.00000
    112     -32.8734      1.00000
    113     -32.8666      1.00000
    114     -32.8625      1.00000
    115     -32.8569      1.00000
    116     -32.8504      1.00000
    117     -32.8424      1.00000
    118     -32.8393      1.00000
    119     -32.8296      1.00000
    120     -32.8253      1.00000
    121     -32.8046      1.00000
    122     -32.7991      1.00000
    123     -32.7935      1.00000
    124     -32.7737      1.00000
    125     -32.7558      1.00000
    126     -32.7487      1.00000
    127     -32.7282      1.00000
    128     -32.7001      1.00000
    129     -32.6868      1.00000
    130     -32.6740      1.00000
    131     -32.6568      1.00000
    132     -32.6488      1.00000
    133     -32.6404      1.00000
    134     -32.6265      1.00000
    135     -32.6082      1.00000
    136     -32.5972      1.00000
    137     -32.5968      1.00000
    138     -32.5651      1.00000
    139     -32.5382      1.00000
    140     -32.5190      1.00000
    141     -26.7329      1.00000
    142     -17.1625      1.00000
    143     -16.8112      1.00000
    144     -16.7931      1.00000
    145     -16.7668      1.00000
    146     -16.6978      1.00000
    147     -16.5896      1.00000
    148     -16.5626      1.00000
    149     -16.5156      1.00000
    150     -16.4903      1.00000
    151     -16.4731      1.00000
    152     -16.4331      1.00000
    153     -16.2688      1.00000
    154     -16.2506      1.00000
    155     -16.2331      1.00000
    156     -16.1447      1.00000
    157     -16.0920      1.00000
    158     -16.0760      1.00000
    159     -15.9962      1.00000
    160     -15.9860      1.00000
    161     -15.9681      1.00000
    162     -15.9567      1.00000
    163     -15.9312      1.00000
    164     -15.9148      1.00000
    165     -15.9048      1.00000
    166     -15.8941      1.00000
    167     -15.8882      1.00000
    168     -15.8691      1.00000
    169     -15.8673      1.00000
    170     -15.8524      1.00000
    171     -15.8483      1.00000
    172     -15.8382      1.00000
    173     -15.8294      1.00000
    174     -15.8151      1.00000
    175     -15.7903      1.00000
    176     -15.7809      1.00000
    177     -15.7714      1.00000
    178     -15.7351      1.00000
    179     -15.7237      1.00000
    180     -15.6840      1.00000
    181     -15.6612      1.00000
    182     -15.6500      1.00000
    183     -15.6329      1.00000
    184     -15.6238      1.00000
    185     -15.6170      1.00000
    186     -15.6003      1.00000
    187     -15.5666      1.00000
    188     -15.5566      1.00000
    189     -15.5458      1.00000
    190     -15.5372      1.00000
    191     -15.5285      1.00000
    192     -15.5200      1.00000
    193     -15.5030      1.00000
    194     -15.4839      1.00000
    195     -15.4745      1.00000
    196     -15.4603      1.00000
    197     -15.4540      1.00000
    198     -15.4449      1.00000
    199     -15.4311      1.00000
    200     -15.4220      1.00000
    201     -15.4150      1.00000
    202     -15.3980      1.00000
    203     -15.3806      1.00000
    204     -15.3526      1.00000
    205     -15.3312      1.00000
    206     -15.3186      1.00000
    207     -15.2933      1.00000
    208     -15.1241      1.00000
    209     -15.0584      1.00000
    210     -15.0241      1.00000
    211     -14.9668      1.00000
    212     -13.5544      1.00000
    213      -6.6698      1.00000
    214      -6.3149      1.00000
    215      -4.5037      1.00000
    216      -3.0813      1.00000
    217      -3.0447      1.00000
    218      -3.0026      1.00000
    219      -2.9846      1.00000
    220      -2.9702      1.00000
    221      -2.9634      1.00000
    222      -2.9619      1.00000
    223      -2.9316      1.00000
    224      -2.9092      1.00000
    225      -2.8856      1.00000
    226      -2.8770      1.00000
    227      -2.8674      1.00000
    228      -2.8420      1.00000
    229      -2.8300      1.00000
    230      -2.8246      1.00000
    231      -2.7985      1.00000
    232      -2.7517      1.00000
    233      -2.7341      1.00000
    234      -2.7140      1.00000
    235      -2.6332      1.00000
    236      -2.5489      1.00000
    237      -2.5089      1.00000
    238      -2.4489      1.00000
    239      -2.3820      1.00000
    240      -2.3518      1.00000
    241      -2.3394      1.00000
    242      -2.3001      1.00000
    243      -2.2691      1.00000
    244      -2.1739      1.00000
    245      -2.1362      1.00000
    246      -2.1314      1.00000
    247      -2.0858      1.00000
    248      -2.0051      1.00000
    249      -2.0000      1.00000
    250      -1.9846      1.00000
    251      -1.9420      1.00000
    252      -1.9357      1.00000
    253      -1.9319      1.00000
    254      -1.9201      1.00000
    255      -1.9151      1.00000
    256      -1.8924      1.00000
    257      -1.8900      1.00000
    258      -1.8697      1.00000
    259      -1.8547      1.00000
    260      -1.8416      1.00000
    261      -1.8272      1.00000
    262      -1.8006      1.00000
    263      -1.7899      1.00000
    264      -1.7549      1.00000
    265      -1.7452      1.00000
    266      -1.7290      1.00000
    267      -1.7160      1.00000
    268      -1.7011      1.00000
    269      -1.6957      1.00000
    270      -1.6681      1.00000
    271      -1.6494      1.00000
    272      -1.6248      1.00000
    273      -1.6201      1.00000
    274      -1.5949      1.00000
    275      -1.5716      1.00000
    276      -1.5530      1.00000
    277      -1.5413      1.00000
    278      -1.4806      1.00000
    279      -1.4530      1.00000
    280      -1.4156      1.00000
    281      -1.3829      1.00000
    282      -1.3605      1.00000
    283      -1.3447      1.00000
    284      -1.3279      1.00000
    285      -1.2874      1.00000
    286      -1.2647      1.00000
    287      -1.2590      1.00000
    288      -1.2411      1.00000
    289      -1.2223      1.00000
    290      -1.2179      1.00000
    291      -1.1984      1.00000
    292      -1.1936      1.00000
    293      -1.1796      1.00000
    294      -1.1631      1.00000
    295      -1.1504      1.00000
    296      -1.1312      1.00000
    297      -1.1265      1.00000
    298      -1.1118      1.00000
    299      -1.0921      1.00000
    300      -1.0882      1.00000
    301      -1.0786      1.00000
    302      -1.0635      1.00000
    303      -1.0529      1.00000
    304      -1.0373      1.00000
    305      -1.0275      1.00000
    306      -1.0106      1.00000
    307      -1.0007      1.00000
    308      -0.9807      1.00000
    309      -0.9634      1.00000
    310      -0.9517      1.00000
    311      -0.9430      1.00000
    312      -0.9318      1.00000
    313      -0.9289      1.00000
    314      -0.9077      1.00000
    315      -0.8890      1.00000
    316      -0.8722      1.00000
    317      -0.8180      1.00000
    318      -0.7742      1.00000
    319      -0.7699      1.00000
    320      -0.7538      1.00000
    321      -0.7294      1.00000
    322      -0.7015      1.00000
    323      -0.6373      1.00000
    324      -0.6059      1.00000
    325      -0.5255      1.00000
    326      -0.4881      1.00000
    327      -0.4339      1.00000
    328      -0.4053      1.00000
    329      -0.2826      1.00000
    330      -0.2239      1.00000
    331      -0.2184      1.00000
    332      -0.1854      1.00000
    333      -0.1654      1.00000
    334      -0.1454      1.00000
    335      -0.1273      1.00000
    336      -0.1189      1.00000
    337      -0.1118      1.00000
    338      -0.0718      1.00000
    339      -0.0589      1.00000
    340      -0.0556      1.00000
    341      -0.0355      1.00000
    342      -0.0235      1.00000
    343      -0.0136      1.00000
    344       0.0008      1.00000
    345       0.0698      1.00000
    346       0.0931      1.00000
    347       0.1439      1.00000
    348       0.1557      1.00000
    349       0.1765      1.00000
    350       0.3038      1.00000
    351       0.3596      1.00000
    352       0.3840      1.00000
    353       0.3951      1.00000
    354       0.4037      1.00000
    355       0.4402      1.00000
    356       0.4492      1.00000
    357       0.4697      1.00000
    358       0.4872      1.00000
    359       0.5021      1.00000
    360       0.5394      1.00000
    361       0.5493      1.00000
    362       0.5615      1.00000
    363       0.5894      1.00000
    364       0.6148      1.00000
    365       0.6542      1.00000
    366       0.6739      1.00000
    367       0.6812      1.00000
    368       0.7032      1.00000
    369       0.7369      1.00000
    370       0.7524      1.00000
    371       0.7831      1.00000
    372       0.8001      1.00000
    373       0.8325      1.00000
    374       0.8739      1.00000
    375       0.9342      1.00000
    376       0.9618      1.00000
    377       0.9705      1.00000
    378       1.0406      1.00000
    379       1.0717      1.00000
    380       1.0976      1.00000
    381       1.1260      1.00000
    382       1.1504      1.00000
    383       1.1738      1.00000
    384       1.1971      1.00000
    385       1.2052      1.00000
    386       1.2253      1.00000
    387       1.2626      1.00000
    388       1.2760      1.00000
    389       1.2983      1.00000
    390       1.3208      1.00000
    391       1.3316      1.00000
    392       1.3359      1.00000
    393       1.3482      1.00000
    394       1.3734      1.00000
    395       1.3801      1.00000
    396       1.3967      1.00000
    397       1.4084      1.00000
    398       1.4153      1.00000
    399       1.4293      1.00000
    400       1.4424      1.00000
    401       1.4511      1.00000
    402       1.4531      1.00000
    403       1.4741      1.00000
    404       1.5127      1.00000
    405       1.5188      1.00000
    406       1.5460      1.00000
    407       1.5857      1.00000
    408       1.6243      1.00000
    409       1.6425      1.00000
    410       1.6771      1.00000
    411       1.7037      1.00000
    412       1.7192      1.00000
    413       1.8073      1.00000
    414       1.8666      1.00000
    415       1.9220      1.00000
    416       1.9399      1.00000
    417       1.9719      1.00000
    418       1.9828      1.00000
    419       2.0017      1.00000
    420       2.0196      1.00000
    421       2.0294      1.00000
    422       2.0336      1.00000
    423       2.1278      1.00000
    424       2.1295      1.00000
    425       2.1656      1.00000
    426       2.2174      1.00000
    427       4.7421      0.00000
    428       6.0152      0.00000
    429       6.3559      0.00000
    430       6.4648      0.00000
    431       6.7645      0.00000
    432       6.8705      0.00000
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    440       7.0306      0.00000
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    500       8.0212      0.00000
    501       8.0330      0.00000
    502       8.0463      0.00000
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    566      10.1972      0.00000
    567      10.2051      0.00000
    568      10.2439      0.00000
 Fermi energy:         2.4485091196

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5058      1.00000
      2     -58.5047      1.00000
      3     -58.4844      1.00000
      4     -58.4826      1.00000
      5     -58.4807      1.00000
      6     -58.4676      1.00000
      7     -58.4606      1.00000
      8     -58.4432      1.00000
      9     -58.4400      1.00000
     10     -58.4366      1.00000
     11     -58.4344      1.00000
     12     -58.4331      1.00000
     13     -58.4235      1.00000
     14     -58.4172      1.00000
     15     -58.4131      1.00000
     16     -58.4009      1.00000
     17     -58.3979      1.00000
     18     -58.3922      1.00000
     19     -58.3825      1.00000
     20     -58.3811      1.00000
     21     -58.3701      1.00000
     22     -58.3644      1.00000
     23     -58.3630      1.00000
     24     -58.3498      1.00000
     25     -58.3474      1.00000
     26     -58.3405      1.00000
     27     -58.3250      1.00000
     28     -58.1919      1.00000
     29     -58.1760      1.00000
     30     -58.1161      1.00000
     31     -58.0683      1.00000
     32     -58.0442      1.00000
     33     -58.0348      1.00000
     34     -57.9948      1.00000
     35     -57.9729      1.00000
     36     -33.3072      1.00000
     37     -33.2895      1.00000
     38     -33.2809      1.00000
     39     -33.2708      1.00000
     40     -33.2682      1.00000
     41     -33.2602      1.00000
     42     -33.2387      1.00000
     43     -33.2298      1.00000
     44     -33.2197      1.00000
     45     -33.2143      1.00000
     46     -33.2130      1.00000
     47     -33.2067      1.00000
     48     -33.2023      1.00000
     49     -33.1944      1.00000
     50     -33.1862      1.00000
     51     -33.1757      1.00000
     52     -33.1674      1.00000
     53     -33.1586      1.00000
     54     -33.1494      1.00000
     55     -33.1440      1.00000
     56     -33.1396      1.00000
     57     -33.1286      1.00000
     58     -33.1235      1.00000
     59     -33.1214      1.00000
     60     -33.1155      1.00000
     61     -33.1094      1.00000
     62     -33.1015      1.00000
     63     -33.0987      1.00000
     64     -33.0908      1.00000
     65     -33.0889      1.00000
     66     -33.0841      1.00000
     67     -33.0780      1.00000
     68     -33.0759      1.00000
     69     -33.0671      1.00000
     70     -33.0633      1.00000
     71     -33.0595      1.00000
     72     -33.0563      1.00000
     73     -33.0554      1.00000
     74     -33.0510      1.00000
     75     -33.0492      1.00000
     76     -33.0432      1.00000
     77     -33.0383      1.00000
     78     -33.0360      1.00000
     79     -33.0278      1.00000
     80     -33.0255      1.00000
     81     -33.0203      1.00000
     82     -33.0179      1.00000
     83     -33.0132      1.00000
     84     -33.0092      1.00000
     85     -33.0061      1.00000
     86     -32.9998      1.00000
     87     -32.9952      1.00000
     88     -32.9866      1.00000
     89     -32.9795      1.00000
     90     -32.9775      1.00000
     91     -32.9703      1.00000
     92     -32.9693      1.00000
     93     -32.9607      1.00000
     94     -32.9535      1.00000
     95     -32.9523      1.00000
     96     -32.9497      1.00000
     97     -32.9435      1.00000
     98     -32.9404      1.00000
     99     -32.9371      1.00000
    100     -32.9347      1.00000
    101     -32.9330      1.00000
    102     -32.9240      1.00000
    103     -32.9230      1.00000
    104     -32.9138      1.00000
    105     -32.9132      1.00000
    106     -32.9060      1.00000
    107     -32.9012      1.00000
    108     -32.8941      1.00000
    109     -32.8863      1.00000
    110     -32.8825      1.00000
    111     -32.8804      1.00000
    112     -32.8735      1.00000
    113     -32.8670      1.00000
    114     -32.8635      1.00000
    115     -32.8570      1.00000
    116     -32.8506      1.00000
    117     -32.8423      1.00000
    118     -32.8393      1.00000
    119     -32.8297      1.00000
    120     -32.8255      1.00000
    121     -32.8023      1.00000
    122     -32.7991      1.00000
    123     -32.7912      1.00000
    124     -32.7733      1.00000
    125     -32.7544      1.00000
    126     -32.7494      1.00000
    127     -32.7289      1.00000
    128     -32.6976      1.00000
    129     -32.6854      1.00000
    130     -32.6720      1.00000
    131     -32.6567      1.00000
    132     -32.6475      1.00000
    133     -32.6385      1.00000
    134     -32.6271      1.00000
    135     -32.6088      1.00000
    136     -32.6004      1.00000
    137     -32.5971      1.00000
    138     -32.5671      1.00000
    139     -32.5388      1.00000
    140     -32.5208      1.00000
    141     -26.7340      1.00000
    142     -17.1624      1.00000
    143     -16.8111      1.00000
    144     -16.7930      1.00000
    145     -16.7670      1.00000
    146     -16.6975      1.00000
    147     -16.5886      1.00000
    148     -16.5631      1.00000
    149     -16.5157      1.00000
    150     -16.4904      1.00000
    151     -16.4729      1.00000
    152     -16.4326      1.00000
    153     -16.2689      1.00000
    154     -16.2507      1.00000
    155     -16.2327      1.00000
    156     -16.1450      1.00000
    157     -16.0923      1.00000
    158     -16.0762      1.00000
    159     -15.9964      1.00000
    160     -15.9849      1.00000
    161     -15.9688      1.00000
    162     -15.9552      1.00000
    163     -15.9318      1.00000
    164     -15.9156      1.00000
    165     -15.9050      1.00000
    166     -15.8939      1.00000
    167     -15.8880      1.00000
    168     -15.8703      1.00000
    169     -15.8665      1.00000
    170     -15.8525      1.00000
    171     -15.8480      1.00000
    172     -15.8384      1.00000
    173     -15.8295      1.00000
    174     -15.8153      1.00000
    175     -15.7913      1.00000
    176     -15.7805      1.00000
    177     -15.7705      1.00000
    178     -15.7349      1.00000
    179     -15.7239      1.00000
    180     -15.6835      1.00000
    181     -15.6611      1.00000
    182     -15.6512      1.00000
    183     -15.6313      1.00000
    184     -15.6238      1.00000
    185     -15.6166      1.00000
    186     -15.6004      1.00000
    187     -15.5668      1.00000
    188     -15.5554      1.00000
    189     -15.5448      1.00000
    190     -15.5371      1.00000
    191     -15.5281      1.00000
    192     -15.5198      1.00000
    193     -15.5031      1.00000
    194     -15.4835      1.00000
    195     -15.4744      1.00000
    196     -15.4600      1.00000
    197     -15.4522      1.00000
    198     -15.4450      1.00000
    199     -15.4304      1.00000
    200     -15.4212      1.00000
    201     -15.4145      1.00000
    202     -15.3983      1.00000
    203     -15.3806      1.00000
    204     -15.3526      1.00000
    205     -15.3305      1.00000
    206     -15.3175      1.00000
    207     -15.2932      1.00000
    208     -15.1257      1.00000
    209     -15.0395      1.00000
    210     -15.0101      1.00000
    211     -15.0035      1.00000
    212     -13.5561      1.00000
    213      -6.6423      1.00000
    214      -6.3533      1.00000
    215      -4.4967      1.00000
    216      -3.0796      1.00000
    217      -3.0445      1.00000
    218      -3.0046      1.00000
    219      -2.9847      1.00000
    220      -2.9704      1.00000
    221      -2.9636      1.00000
    222      -2.9616      1.00000
    223      -2.9317      1.00000
    224      -2.9094      1.00000
    225      -2.8854      1.00000
    226      -2.8769      1.00000
    227      -2.8663      1.00000
    228      -2.8422      1.00000
    229      -2.8301      1.00000
    230      -2.8242      1.00000
    231      -2.7985      1.00000
    232      -2.7517      1.00000
    233      -2.7341      1.00000
    234      -2.7148      1.00000
    235      -2.6333      1.00000
    236      -2.5503      1.00000
    237      -2.5085      1.00000
    238      -2.4489      1.00000
    239      -2.3805      1.00000
    240      -2.3524      1.00000
    241      -2.3387      1.00000
    242      -2.3014      1.00000
    243      -2.2681      1.00000
    244      -2.1770      1.00000
    245      -2.1320      1.00000
    246      -2.1306      1.00000
    247      -2.0875      1.00000
    248      -2.0057      1.00000
    249      -1.9985      1.00000
    250      -1.9847      1.00000
    251      -1.9421      1.00000
    252      -1.9345      1.00000
    253      -1.9317      1.00000
    254      -1.9196      1.00000
    255      -1.9145      1.00000
    256      -1.8929      1.00000
    257      -1.8896      1.00000
    258      -1.8702      1.00000
    259      -1.8538      1.00000
    260      -1.8413      1.00000
    261      -1.8268      1.00000
    262      -1.8008      1.00000
    263      -1.7900      1.00000
    264      -1.7548      1.00000
    265      -1.7434      1.00000
    266      -1.7297      1.00000
    267      -1.7151      1.00000
    268      -1.7013      1.00000
    269      -1.6964      1.00000
    270      -1.6683      1.00000
    271      -1.6476      1.00000
    272      -1.6266      1.00000
    273      -1.6211      1.00000
    274      -1.5947      1.00000
    275      -1.5725      1.00000
    276      -1.5534      1.00000
    277      -1.5423      1.00000
    278      -1.4821      1.00000
    279      -1.4518      1.00000
    280      -1.4145      1.00000
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    282      -1.3579      1.00000
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    285      -1.2892      1.00000
    286      -1.2623      1.00000
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    289      -1.2220      1.00000
    290      -1.2180      1.00000
    291      -1.1972      1.00000
    292      -1.1937      1.00000
    293      -1.1797      1.00000
    294      -1.1637      1.00000
    295      -1.1523      1.00000
    296      -1.1337      1.00000
    297      -1.1262      1.00000
    298      -1.1111      1.00000
    299      -1.0918      1.00000
    300      -1.0890      1.00000
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    461       7.3295      0.00000
    462       7.3487      0.00000
    463       7.3567      0.00000
    464       7.3862      0.00000
    465       7.4031      0.00000
    466       7.4225      0.00000
    467       7.4300      0.00000
    468       7.4433      0.00000
    469       7.4572      0.00000
    470       7.4778      0.00000
    471       7.4815      0.00000
    472       7.4911      0.00000
    473       7.5238      0.00000
    474       7.5304      0.00000
    475       7.5405      0.00000
    476       7.5610      0.00000
    477       7.5792      0.00000
    478       7.5851      0.00000
    479       7.6063      0.00000
    480       7.6133      0.00000
    481       7.6383      0.00000
    482       7.6558      0.00000
    483       7.6711      0.00000
    484       7.6919      0.00000
    485       7.7068      0.00000
    486       7.7130      0.00000
    487       7.7287      0.00000
    488       7.7851      0.00000
    489       7.8059      0.00000
    490       7.8430      0.00000
    491       7.8715      0.00000
    492       7.8775      0.00000
    493       7.8825      0.00000
    494       7.9281      0.00000
    495       7.9300      0.00000
    496       7.9553      0.00000
    497       7.9705      0.00000
    498       7.9855      0.00000
    499       8.0131      0.00000
    500       8.0209      0.00000
    501       8.0327      0.00000
    502       8.0442      0.00000
    503       8.0691      0.00000
    504       8.1088      0.00000
    505       8.1846      0.00000
    506       8.2207      0.00000
    507       8.2480      0.00000
    508       8.2879      0.00000
    509       8.3019      0.00000
    510       8.3121      0.00000
    511       8.3377      0.00000
    512       8.3645      0.00000
    513       8.3831      0.00000
    514       8.4042      0.00000
    515       8.4267      0.00000
    516       8.4310      0.00000
    517       8.4486      0.00000
    518       8.4735      0.00000
    519       8.4870      0.00000
    520       8.4888      0.00000
    521       8.5493      0.00000
    522       8.5898      0.00000
    523       8.5998      0.00000
    524       8.6279      0.00000
    525       8.6505      0.00000
    526       8.7214      0.00000
    527       8.7518      0.00000
    528       8.8228      0.00000
    529       8.8432      0.00000
    530       8.8623      0.00000
    531       8.9056      0.00000
    532       8.9487      0.00000
    533       8.9960      0.00000
    534       9.0362      0.00000
    535       9.0520      0.00000
    536       9.1060      0.00000
    537       9.1476      0.00000
    538       9.1873      0.00000
    539       9.2027      0.00000
    540       9.2141      0.00000
    541       9.2420      0.00000
    542       9.2705      0.00000
    543       9.2852      0.00000
    544       9.3533      0.00000
    545       9.3900      0.00000
    546       9.4895      0.00000
    547       9.5278      0.00000
    548       9.6813      0.00000
    549       9.7114      0.00000
    550       9.7860      0.00000
    551       9.7887      0.00000
    552       9.8372      0.00000
    553       9.8516      0.00000
    554       9.8822      0.00000
    555       9.9000      0.00000
    556       9.9080      0.00000
    557       9.9307      0.00000
    558       9.9560      0.00000
    559       9.9739      0.00000
    560      10.0158      0.00000
    561      10.0603      0.00000
    562      10.0783      0.00000
    563      10.0809      0.00000
    564      10.1232      0.00000
    565      10.1460      0.00000
    566      10.1975      0.00000
    567      10.2067      0.00000
    568      10.2460      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.850 -19.106   0.018   0.005  -0.000  -0.023  -0.005  -0.001
-19.106   7.084   0.011   0.001   0.001   0.002   0.000  -0.000
  0.018   0.011 -23.085   0.041   0.000   7.494  -0.030  -0.000
  0.005   0.001   0.041 -23.125  -0.002  -0.030   7.523   0.001
 -0.000   0.001   0.000  -0.002 -23.131  -0.000   0.001   7.528
 -0.023   0.002   7.494  -0.030  -0.000   6.418   0.012   0.000
 -0.005   0.000  -0.030   7.523   0.001   0.012   6.404  -0.000
 -0.001  -0.000  -0.000   0.001   7.528   0.000  -0.000   6.399
  0.000   0.000   0.000   0.000   0.010  -0.000  -0.000  -0.010
  0.020   0.018   0.022   0.015   0.000  -0.009  -0.012  -0.000
 -0.003  -0.006  -0.017  -0.001  -0.001   0.010  -0.001   0.000
 -0.001  -0.001   0.000   0.000  -0.005  -0.000  -0.000  -0.001
 -0.012  -0.008  -0.035  -0.014   0.001   0.020   0.004  -0.001
  0.000   0.000   0.001   0.000   0.013  -0.000  -0.000  -0.012
  0.025   0.022   0.027   0.019   0.000  -0.011  -0.016  -0.000
 -0.004  -0.007  -0.022  -0.001  -0.001   0.012  -0.001   0.000
 -0.002  -0.001   0.000   0.000  -0.006  -0.000  -0.000  -0.001
 -0.015  -0.009  -0.044  -0.017   0.001   0.024   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.850 -19.105   0.019   0.005   0.000  -0.024  -0.005  -0.001
-19.105   7.083   0.011   0.001   0.001   0.002   0.000  -0.000
  0.019   0.011 -23.084   0.041   0.001   7.493  -0.030  -0.001
  0.005   0.001   0.041 -23.123  -0.002  -0.030   7.522   0.001
  0.000   0.001   0.001  -0.002 -23.130  -0.001   0.001   7.527
 -0.024   0.002   7.493  -0.030  -0.001   6.419   0.012   0.000
 -0.005   0.000  -0.030   7.522   0.001   0.012   6.405  -0.000
 -0.001  -0.000  -0.001   0.001   7.527   0.000  -0.000   6.399
  0.000   0.000   0.001   0.000   0.010  -0.000  -0.000  -0.010
  0.020   0.018   0.023   0.016   0.000  -0.010  -0.013  -0.000
 -0.003  -0.006  -0.018  -0.001  -0.001   0.010  -0.001   0.000
 -0.001  -0.001   0.000   0.000  -0.005  -0.000  -0.000  -0.001
 -0.012  -0.007  -0.036  -0.014   0.001   0.020   0.004  -0.001
  0.000   0.000   0.001   0.001   0.013  -0.001  -0.000  -0.012
  0.025   0.021   0.028   0.020   0.001  -0.012  -0.016  -0.000
 -0.004  -0.007  -0.022  -0.001  -0.001   0.012  -0.001   0.000
 -0.001  -0.001   0.001   0.000  -0.006  -0.000  -0.000  -0.001
 -0.016  -0.009  -0.044  -0.017   0.001   0.025   0.006  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001   0.000   0.000   0.001   0.035  -0.012  -0.001  -0.028  -0.000  -0.032   0.010
 -0.135   1.570  -0.005   0.000   0.000  -0.102  -0.020  -0.006   0.007   0.500  -0.242  -0.013  -0.284  -0.004  -0.313   0.161
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003   0.000  -0.002  -0.077   0.038  -0.001   0.087   0.002   0.069  -0.032
  0.000   0.000   0.000   1.963   0.000   0.003  -0.081   0.000  -0.001   0.001   0.015   0.001   0.061   0.000  -0.003  -0.013
  0.000   0.000   0.000   0.000   1.962   0.000   0.000  -0.082   0.022  -0.001   0.002   0.050  -0.001  -0.020   0.000  -0.002
 -0.001  -0.102  -0.075   0.003   0.000   0.232   0.024   0.000  -0.025  -0.452   0.185   0.001   0.417   0.017   0.289  -0.113
  0.000  -0.020   0.003  -0.081   0.000   0.024   0.197  -0.001  -0.003  -0.019   0.036   0.001   0.297   0.002   0.010  -0.022
  0.000  -0.006   0.000   0.000  -0.082   0.000  -0.001   0.209   0.076  -0.001   0.014   0.303  -0.007  -0.055   0.001  -0.010
  0.001   0.007  -0.002  -0.001   0.022  -0.025  -0.003   0.076   3.171   0.051  -0.001   0.599   0.041  -1.898  -0.037  -0.000
  0.035   0.500  -0.077   0.001  -0.001  -0.452  -0.019  -0.001   0.051   4.290  -0.616   0.014  -1.266  -0.037  -2.675   0.380
 -0.012  -0.242   0.038   0.015   0.002   0.185   0.036   0.014  -0.001  -0.616   8.726   0.037   0.451  -0.000   0.377  -5.693
 -0.001  -0.013  -0.001   0.001   0.050   0.001   0.001   0.303   0.599   0.014   0.037   3.285  -0.109  -0.387  -0.009  -0.025
 -0.028  -0.284   0.087   0.061  -0.001   0.417   0.297  -0.007   0.041  -1.266   0.451  -0.109  10.384  -0.030   0.820  -0.314
 -0.000  -0.004   0.002   0.000  -0.020   0.017   0.002  -0.055  -1.898  -0.037  -0.000  -0.387  -0.030   1.142   0.026   0.001
 -0.032  -0.313   0.069  -0.003   0.000   0.289   0.010   0.001  -0.037  -2.675   0.377  -0.009   0.820   0.026   1.694  -0.245
  0.010   0.161  -0.032  -0.013  -0.002  -0.113  -0.022  -0.010  -0.000   0.380  -5.693  -0.025  -0.314   0.001  -0.245   3.758
  0.001   0.008   0.000  -0.001  -0.045   0.000  -0.000  -0.203  -0.388  -0.010  -0.024  -2.084   0.076   0.254   0.006   0.016
  0.025   0.181  -0.074  -0.054   0.001  -0.263  -0.205   0.004  -0.029   0.817  -0.316   0.075  -6.887   0.021  -0.547   0.224
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.001   0.001  -0.003  -0.001  -0.002   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.002  -0.002   0.001
  0.000   0.004  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.004   0.007  -0.003   0.001  -0.007  -0.002  -0.004   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.003  -0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.001  -0.004  -0.007   0.002  -0.001   0.004   0.002   0.003  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.001  -0.001   0.002   0.001   0.001  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.000   0.001  -0.002  -0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.233   6.320   1.694  10.247
    2        2.254   6.326   1.788  10.367
    3        2.259   6.333   1.813  10.405
    4        2.228   6.316   1.613  10.157
    5        2.227   6.314   1.609  10.150
    6        2.234   6.323   1.711  10.268
    7        2.230   6.319   1.622  10.172
    8        2.230   6.319   1.620  10.169
    9        2.250   6.322   1.758  10.329
   10        2.235   6.310   1.683  10.229
   11        2.227   6.297   1.653  10.176
   12        2.231   6.320   1.637  10.188
   13        2.230   6.318   1.621  10.168
   14        2.229   6.318   1.617  10.164
   15        2.230   6.321   1.629  10.181
   16        2.229   6.317   1.616  10.161
   17        2.230   6.319   1.619  10.168
   18        2.233   6.327   1.660  10.219
   19        2.230   6.320   1.635  10.184
   20        2.230   6.319   1.622  10.172
   21        2.234   6.329   1.634  10.196
   22        2.229   6.317   1.623  10.169
   23        2.229   6.318   1.615  10.162
   24        2.233   6.327   1.650  10.210
   25        2.230   6.319   1.616  10.165
   26        2.226   6.311   1.610  10.148
   27        2.249   6.323   1.770  10.342
   28        2.231   6.324   1.634  10.189
   29        2.232   6.324   1.628  10.183
   30        2.227   6.297   1.645  10.168
   31        2.229   6.318   1.617  10.164
   32        2.228   6.314   1.613  10.154
   33        2.232   6.316   1.645  10.194
   34        2.230   6.322   1.622  10.174
   35        2.232   6.324   1.634  10.189
   36        1.587   3.529   0.000   5.116
   37        1.579   3.524   0.000   5.103
   38        1.574   3.531   0.000   5.105
   39        1.576   3.554   0.000   5.130
   40        1.576   3.550   0.000   5.126
   41        1.577   3.552   0.000   5.128
   42        1.575   3.548   0.000   5.123
   43        1.576   3.553   0.000   5.129
   44        1.577   3.549   0.000   5.125
   45        1.617   3.346   0.000   4.963
   46        1.595   3.495   0.000   5.090
   47        1.585   3.560   0.000   5.145
   48        1.574   3.547   0.000   5.122
   49        1.575   3.552   0.000   5.127
   50        1.575   3.546   0.000   5.121
   51        1.578   3.558   0.000   5.136
   52        1.575   3.552   0.000   5.128
   53        1.575   3.546   0.000   5.121
   54        1.589   3.529   0.000   5.118
   55        1.577   3.557   0.000   5.133
   56        1.577   3.559   0.000   5.136
   57        1.574   3.522   0.000   5.096
   58        1.577   3.553   0.000   5.130
   59        1.575   3.544   0.000   5.120
   60        1.577   3.535   0.000   5.112
   61        1.575   3.546   0.000   5.122
   62        1.576   3.554   0.000   5.130
   63        1.619   3.335   0.000   4.954
   64        1.575   3.549   0.000   5.125
   65        1.574   3.543   0.000   5.117
   66        1.585   3.569   0.000   5.154
   67        1.576   3.549   0.000   5.125
   68        1.577   3.555   0.000   5.132
   69        1.597   3.495   0.000   5.092
   70        1.577   3.559   0.000   5.136
   71        1.574   3.546   0.000   5.120
   72        1.576   3.548   0.000   5.124
   73        1.577   3.551   0.000   5.128
   74        1.577   3.557   0.000   5.134
   75        1.575   3.545   0.000   5.120
   76        1.576   3.550   0.000   5.126
   77        1.576   3.553   0.000   5.129
   78        1.577   3.554   0.000   5.131
   79        1.576   3.549   0.000   5.125
   80        1.576   3.551   0.000   5.128
   81        1.580   3.561   0.000   5.141
   82        1.576   3.552   0.000   5.128
   83        1.578   3.561   0.000   5.139
   84        1.576   3.551   0.000   5.127
   85        1.576   3.551   0.000   5.127
   86        1.575   3.546   0.000   5.122
   87        1.578   3.553   0.000   5.131
   88        1.576   3.548   0.000   5.124
   89        1.576   3.547   0.000   5.122
   90        1.577   3.552   0.000   5.129
   91        1.576   3.551   0.000   5.127
   92        1.576   3.551   0.000   5.127
   93        1.576   3.556   0.000   5.132
   94        1.576   3.543   0.000   5.119
   95        1.577   3.550   0.000   5.126
   96        1.577   3.552   0.000   5.129
   97        1.576   3.555   0.000   5.131
   98        1.575   3.546   0.000   5.121
   99        1.581   3.547   0.000   5.128
  100        1.579   3.549   0.000   5.128
  101        1.575   3.545   0.000   5.120
  102        1.578   3.561   0.000   5.139
  103        1.577   3.546   0.000   5.123
  104        1.576   3.550   0.000   5.126
  105        1.578   3.565   0.000   5.143
  106        1.576   3.550   0.000   5.127
  107        1.577   3.554   0.000   5.131
--------------------------------------------------
tot        191.805 476.205  57.774 725.785



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.003
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.004  -0.004
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.001   0.004   0.004
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.014   0.000   0.014
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.005   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.021   0.000   0.021
   46        0.001   0.014   0.000   0.015
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.023   0.000  -0.024
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.006   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.021   0.000  -0.021
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.009
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.002
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.002   0.001   0.003
 
    CHARGE:  cpu time    0.1249: real time    0.1253
    FORLOC:  cpu time    0.0325: real time    0.0351
    FORHF :  cpu time  116.8118: real time  117.6848
    FORNL :  cpu time    0.8153: real time    0.8157
    STRESS:  cpu time    2.4718: real time    2.4725
    FORCOR:  cpu time    0.3442: real time    1.8185
    FORHAR:  cpu time    0.0458: real time    0.0458
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21523.73509-21479.07901-14954.29125   167.65555   446.64739   420.45648
  Hartree  7250.29094  7274.29351 11521.75582    63.64714   258.02062   259.10143
  E(xc)   -3310.85966 -3310.70956 -3309.67043     0.31631     0.44414     0.32985
  Local     -14.45249   -77.38117-10795.51962  -209.41204  -692.58984  -669.17755
  n-local -1036.81197 -1038.21224 -1035.28772    -2.02465    -4.99338    -2.43132
  augment  2307.64101  2307.43430  2302.95804    -1.46775     1.11900     0.24197
  Kinetic 15837.36950 15829.40320 15784.74813   -18.20783    -5.29280    -5.44383
  Fock    -2681.24734 -2681.46132 -2680.95519    -0.41662    -2.16711    -1.11568
  -------------------------------------------------------------------------------------
  Total      -2.56187    -6.46907     2.98102     0.09011     1.18801     1.96134
  in kB      -3.34296    -8.44142     3.88989     0.11758     1.55022     2.55934
  external pressure =       -2.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.245E+02 0.104E+03 0.907E+01   0.245E+02 -.105E+03 -.949E+01   -.873E-01 -.237E+01 -.566E+00   -.296E-01 0.166E-01 0.558E-02
   -.261E+01 -.204E+03 0.362E+02   0.252E+01 0.201E+03 -.372E+02   -.361E+00 -.224E+01 -.105E+01   -.283E-01 -.986E-02 0.319E-02
   0.205E+03 -.103E+02 -.123E+02   -.203E+03 0.107E+02 0.137E+02   0.223E+01 0.101E+00 0.169E+01   0.205E-01 0.757E-03 0.372E-02
   0.267E+02 0.320E+02 0.906E+01   -.271E+02 -.321E+02 -.906E+01   0.826E-01 -.280E+00 0.156E+00   0.154E-01 0.718E-02 0.312E-02
   0.412E+02 -.428E+02 -.101E+02   -.413E+02 0.424E+02 0.101E+02   0.175E+00 -.358E+00 -.183E+00   0.823E-02 -.802E-02 0.241E-02
   -.761E+02 0.349E+01 0.987E+01   0.768E+02 -.336E+01 -.103E+02   0.280E+01 -.154E+00 0.629E+00   0.161E-01 0.435E-02 0.246E-02
   -.644E+01 0.169E+02 0.586E+01   0.680E+01 -.171E+02 -.598E+01   0.435E+00 -.221E+00 0.160E+00   0.139E-01 0.549E-02 -.276E-03
   -.506E+02 -.171E+02 -.253E+01   0.502E+02 0.171E+02 0.250E+01   -.113E+00 0.122E+00 -.127E+00   0.195E-01 -.763E-02 0.340E-02
   0.376E+01 0.665E+01 -.293E+03   -.419E+01 -.541E+01 0.290E+03   -.208E+00 0.114E+01 -.191E+01   -.251E-01 -.927E-02 -.396E-03
   -.175E+02 0.539E+02 -.144E+03   0.174E+02 -.561E+02 0.145E+03   -.188E+00 -.188E+01 0.110E+01   -.309E-01 0.712E-02 -.595E-02
   0.362E+01 -.886E+02 -.260E+02   -.357E+01 0.855E+02 0.247E+02   0.297E+00 -.213E+01 -.178E-01   -.238E-01 0.312E-02 0.366E-02
   0.689E+02 -.211E+02 -.313E+02   -.688E+02 0.214E+02 0.316E+02   0.303E+00 0.435E+00 0.494E+00   0.126E-01 -.809E-02 -.694E-03
   0.483E+02 0.231E+02 -.623E+02   -.488E+02 -.234E+02 0.619E+02   -.260E+00 0.366E+00 -.568E+00   0.146E-01 0.912E-02 -.257E-02
   0.278E+02 -.485E+00 -.239E+02   -.276E+02 0.409E+00 0.241E+02   0.132E+00 0.111E+00 -.224E+00   0.814E-02 -.801E-03 0.276E-03
   -.499E+02 -.214E+02 -.320E+02   0.498E+02 0.216E+02 0.324E+02   0.377E+00 -.127E+00 0.327E+00   0.148E-01 -.339E-02 0.646E-02
   -.187E+02 0.217E+02 -.357E+02   0.190E+02 -.217E+02 0.358E+02   0.271E+00 -.131E+00 -.169E+00   0.157E-01 0.100E-01 0.420E-02
   -.194E+02 -.251E+01 -.191E+02   0.195E+02 0.227E+01 0.194E+02   0.387E+00 -.129E+00 -.462E-01   0.136E-01 -.714E-02 0.414E-02
   0.167E+02 -.282E+02 0.145E+02   -.155E+02 0.275E+02 -.142E+02   0.790E+00 -.764E+00 0.444E+00   -.133E-01 -.696E-02 -.254E-02
   -.152E+02 0.183E+02 -.531E+01   0.148E+02 -.174E+02 0.575E+01   -.104E+01 0.279E+00 0.127E+00   -.211E-01 0.730E-02 -.792E-02
   0.194E+02 -.235E+01 -.241E+02   -.194E+02 0.217E+01 0.239E+02   0.200E+00 -.413E+00 -.306E+00   -.140E-01 -.306E-02 -.294E-02
   0.192E+02 -.212E+02 0.147E+02   -.192E+02 0.210E+02 -.149E+02   0.354E-02 -.377E+00 0.438E-01   0.230E-01 -.380E-02 -.228E-02
   0.161E+02 0.150E+02 0.259E+02   -.163E+02 -.148E+02 -.256E+02   0.191E+00 -.927E-01 0.577E+00   0.291E-01 0.656E-02 -.226E-02
   0.105E+02 -.934E+01 0.389E+01   -.105E+02 0.901E+01 -.381E+01   0.264E+00 -.354E+00 0.322E-01   0.250E-01 -.169E-02 -.378E-03
   -.278E+02 -.879E-02 -.110E+02   0.268E+02 0.164E+00 0.101E+02   -.569E+00 0.830E+00 -.299E+00   -.797E-02 -.163E-02 -.794E-02
   0.159E+01 0.234E+01 -.109E+02   -.112E+01 -.235E+01 0.109E+02   0.407E+00 -.956E-01 0.195E-02   -.976E-02 0.767E-02 -.832E-02
   -.289E+02 -.750E+01 -.303E+02   0.289E+02 0.766E+01 0.299E+02   -.970E-01 0.368E+00 -.277E+00   -.656E-02 -.636E-02 -.473E-02
   -.220E+02 -.126E+02 0.304E+03   0.217E+02 0.128E+02 -.300E+03   -.228E+01 0.750E-02 0.141E+01   -.228E-01 0.625E-03 0.412E-02
   -.567E+01 0.439E+02 0.284E+02   0.554E+01 -.441E+02 -.288E+02   -.156E+00 -.367E+00 -.324E+00   -.193E-01 0.554E-02 0.271E-02
   0.126E+02 -.308E+02 0.428E+02   -.123E+02 0.314E+02 -.431E+02   0.191E+00 0.154E+00 -.121E+00   -.180E-01 -.833E-02 -.223E-02
   0.125E+03 0.270E+02 0.461E+02   -.122E+03 -.265E+02 -.449E+02   0.182E+01 0.600E+00 0.467E+00   0.280E-01 0.300E-02 -.411E-03
   0.494E+01 0.186E+02 0.548E+01   -.497E+01 -.189E+02 -.541E+01   0.109E+00 0.653E-01 -.266E+00   0.268E-01 0.376E-02 -.392E-02
   0.110E+02 -.159E+02 0.131E+02   -.111E+02 0.162E+02 -.133E+02   0.149E+00 0.245E-01 0.115E-01   0.256E-01 -.702E-02 -.387E-02
   -.781E+02 0.116E+01 0.131E+03   0.802E+02 -.116E+01 -.132E+03   0.104E+01 0.126E+00 -.124E+01   -.105E-01 0.477E-02 -.714E-03
   -.907E+01 0.128E+02 0.330E+02   0.921E+01 -.132E+02 -.328E+02   0.288E+00 -.279E+00 0.314E+00   -.727E-02 0.371E-02 0.132E-02
   -.326E+02 -.364E+02 0.508E+02   0.323E+02 0.369E+02 -.501E+02   0.883E-01 0.189E+00 0.113E+00   -.744E-02 -.639E-02 -.618E-02
   0.198E+02 0.171E+02 -.120E+03   -.219E+02 -.172E+02 0.123E+03   0.192E+01 -.209E+00 -.199E+01   -.163E-01 -.220E-03 -.548E-02
   -.705E+01 0.954E+02 0.907E+02   0.735E+01 -.104E+03 -.980E+02   -.275E+00 0.780E+01 0.612E+01   -.146E-01 0.672E-02 0.541E-02
   -.881E+01 -.403E+02 0.630E+02   0.103E+02 0.384E+02 -.705E+02   -.137E+01 0.162E+01 0.663E+01   -.132E-01 -.708E-02 0.178E-02
   0.508E+02 -.222E+02 0.661E+02   -.518E+02 0.241E+02 -.739E+02   0.841E+00 -.158E+01 0.677E+01   0.850E-02 0.504E-03 0.200E-02
   0.293E+02 0.284E+01 0.808E+02   -.307E+02 -.159E+01 -.869E+02   0.135E+01 -.105E+01 0.521E+01   0.539E-02 0.453E-02 0.244E-02
   0.313E+02 -.129E+02 0.917E+02   -.323E+02 0.135E+02 -.994E+02   0.958E+00 -.667E+00 0.677E+01   0.320E-02 -.455E-02 0.146E-02
   -.152E+02 0.499E+01 0.757E+02   0.133E+02 -.556E+01 -.829E+02   0.185E+01 0.477E+00 0.635E+01   0.668E-02 0.114E-02 0.225E-02
   0.246E+00 0.127E+02 0.853E+02   -.138E+01 -.134E+02 -.918E+02   0.104E+01 0.822E+00 0.564E+01   0.687E-02 0.274E-02 -.229E-03
   0.253E+01 -.544E+01 0.949E+02   -.481E+01 0.516E+01 -.103E+03   0.210E+01 0.297E+00 0.679E+01   0.764E-02 -.362E-02 0.141E-02
   0.150E+03 0.960E+02 -.695E+00   -.184E+03 -.136E+03 -.799E+01   0.300E+02 0.351E+02 0.762E+01   -.166E-01 -.591E-02 0.432E-02
   -.169E+02 0.268E+03 -.166E+03   0.164E+02 -.286E+03 0.179E+03   0.632E+00 0.156E+02 -.110E+02   -.195E-01 0.825E-02 -.556E-03
   0.885E+01 0.537E+02 -.668E+02   -.102E+02 -.637E+02 0.719E+02   0.124E+01 0.896E+01 -.457E+01   -.147E-01 0.184E-02 0.368E-02
   0.682E+02 -.225E+02 -.132E+03   -.704E+02 0.213E+02 0.141E+03   0.187E+01 0.933E+00 -.787E+01   0.891E-02 -.473E-02 0.212E-02
   0.929E+02 0.472E+02 -.108E+03   -.968E+02 -.476E+02 0.114E+03   0.339E+01 0.169E+00 -.525E+01   0.106E-01 0.516E-02 0.884E-03
   -.102E+02 0.972E+01 -.992E+02   0.123E+02 -.108E+02 0.106E+03   -.199E+01 0.112E+01 -.593E+01   0.707E-02 0.351E-03 -.177E-02
   -.188E+02 -.277E+02 -.113E+03   0.168E+02 0.288E+02 0.121E+03   0.172E+01 -.981E+00 -.715E+01   0.109E-01 -.204E-02 0.387E-03
   -.403E+02 0.249E+02 -.975E+02   0.413E+02 -.252E+02 0.104E+03   -.902E+00 0.186E+00 -.567E+01   0.833E-02 0.285E-02 0.179E-02
   -.113E+02 0.187E+01 -.102E+03   0.116E+02 -.236E+01 0.109E+03   -.233E+00 0.458E+00 -.654E+01   0.849E-02 -.280E-02 0.282E-02
   0.667E+01 -.189E+02 0.133E+03   -.979E+01 0.213E+02 -.137E+03   0.274E+01 -.220E+01 0.367E+01   -.122E-01 0.381E-02 0.303E-02
   -.432E+01 0.269E+02 -.700E+02   0.438E+01 -.262E+02 0.769E+02   -.172E+00 -.667E+00 -.605E+01   -.123E-01 0.580E-02 0.418E-02
   -.724E+01 -.588E+02 -.722E+02   0.801E+01 0.610E+02 0.805E+02   -.609E+00 -.207E+01 -.727E+01   -.122E-01 -.342E-02 -.126E-02
   0.533E+02 -.286E+01 -.823E+02   -.530E+02 0.298E+01 0.920E+02   -.304E+00 -.129E+00 -.841E+01   0.630E-02 0.385E-03 0.196E-02
   0.122E+02 0.145E+02 -.937E+02   -.122E+02 -.144E+02 0.101E+03   0.598E-01 0.206E-01 -.686E+01   0.533E-02 0.205E-02 -.603E-03
   0.556E+01 -.137E+02 -.872E+02   -.485E+01 0.137E+02 0.943E+02   -.674E+00 -.102E+00 -.620E+01   0.472E-02 -.330E-02 -.133E-02
   -.605E+02 0.306E+01 -.742E+02   0.661E+02 -.297E+01 0.805E+02   -.486E+01 -.143E+00 -.545E+01   0.809E-02 0.331E-02 -.937E-04
   -.121E+02 -.491E+01 -.980E+02   0.130E+02 0.606E+01 0.106E+03   -.847E+00 -.105E+01 -.670E+01   0.703E-02 0.190E-02 0.137E-03
   -.915E+01 0.303E+01 -.820E+02   0.929E+01 -.431E+01 0.889E+02   -.231E+00 0.112E+01 -.595E+01   0.825E-02 -.454E-02 -.160E-02
   -.816E+02 -.187E+03 0.180E+01   0.113E+03 0.231E+03 0.598E+01   -.270E+02 -.387E+02 -.678E+01   -.120E-01 -.482E-02 0.492E-02
   0.141E+02 0.141E+02 0.117E+03   -.143E+02 -.116E+02 -.126E+03   0.225E+00 -.231E+01 0.719E+01   -.711E-02 0.763E-02 0.226E-02
   0.321E+02 -.497E+02 0.126E+03   -.324E+02 0.509E+02 -.134E+03   0.143E+00 -.109E+01 0.744E+01   -.594E-02 -.724E-02 0.828E-03
   -.507E+02 -.143E+02 0.642E+02   0.607E+02 0.161E+02 -.681E+02   -.870E+01 -.173E+01 0.344E+01   0.135E-01 0.274E-02 0.512E-03
   -.608E+00 0.243E+02 0.111E+03   0.141E+01 -.257E+02 -.119E+03   -.791E+00 0.119E+01 0.701E+01   0.123E-01 0.298E-02 -.237E-03
   0.405E+01 -.264E+02 0.919E+02   -.385E+01 0.284E+02 -.984E+02   -.204E+00 -.182E+01 0.553E+01   0.124E-01 -.280E-02 0.337E-02
   -.287E+03 0.427E+02 0.175E+03   0.307E+03 -.457E+02 -.188E+03   -.172E+02 0.278E+01 0.107E+02   -.643E-02 -.208E-02 0.177E-02
   -.269E+02 0.139E+02 0.103E+03   0.278E+02 -.123E+02 -.109E+03   -.777E+00 -.151E+01 0.570E+01   -.504E-02 0.528E-02 0.115E-02
   -.340E+02 -.999E+02 0.124E+03   0.330E+02 0.105E+03 -.131E+03   0.929E+00 -.431E+01 0.631E+01   -.530E-02 -.154E-02 -.157E-02
   0.614E+01 -.403E+02 0.150E+03   -.642E+01 0.408E+02 -.158E+03   0.389E+00 -.439E+00 0.707E+01   -.114E-01 -.343E-02 -.237E-02
   -.172E+02 0.467E+02 0.158E+03   0.184E+02 -.480E+02 -.166E+03   -.954E+00 0.117E+01 0.701E+01   -.131E-01 0.523E-02 0.146E-02
   0.901E+01 0.143E+01 0.112E+03   -.981E+01 -.172E+01 -.119E+03   0.755E+00 0.275E+00 0.648E+01   -.107E-01 0.111E-04 0.764E-03
   0.285E+02 -.267E+02 0.124E+03   -.295E+02 0.277E+02 -.132E+03   0.822E+00 -.826E+00 0.663E+01   0.140E-01 -.437E-03 0.313E-04
   0.251E+02 0.134E+01 0.968E+02   -.259E+02 0.572E-01 -.103E+03   0.560E+00 -.111E+01 0.514E+01   0.160E-01 0.288E-02 -.588E-03
   0.894E+01 -.262E+01 0.108E+03   -.935E+01 0.274E+01 -.115E+03   0.306E+00 -.201E-01 0.604E+01   0.144E-01 -.629E-03 -.603E-03
   -.263E+02 -.365E+02 0.147E+03   0.268E+02 0.383E+02 -.155E+03   -.434E+00 -.134E+01 0.718E+01   -.326E-02 -.103E-02 -.451E-02
   0.430E+01 0.306E+02 0.131E+03   -.597E+01 -.311E+02 -.137E+03   0.143E+01 0.338E+00 0.615E+01   -.371E-02 0.132E-02 -.295E-02
   -.237E+02 0.503E+01 0.110E+03   0.257E+02 -.559E+01 -.118E+03   -.193E+01 0.225E+00 0.655E+01   -.943E-03 -.212E-02 -.180E-02
   -.274E+02 -.377E+01 -.120E+03   0.293E+02 0.391E+01 0.133E+03   -.165E+01 -.236E-01 -.108E+02   -.925E-02 0.725E-03 -.859E-02
   -.830E+01 0.137E+02 -.952E+02   0.946E+01 -.142E+02 0.102E+03   -.104E+01 0.518E+00 -.550E+01   -.866E-02 0.278E-02 -.411E-02
   0.135E+02 0.188E+02 -.957E+02   -.142E+02 -.217E+02 0.102E+03   0.676E+00 0.242E+01 -.571E+01   -.731E-02 -.299E-02 -.284E-02
   0.299E+02 0.664E+01 -.906E+02   -.311E+02 -.782E+01 0.987E+02   0.104E+01 0.100E+01 -.705E+01   0.137E-01 0.159E-02 -.201E-02
   0.194E+02 0.161E+02 -.861E+02   -.209E+02 -.168E+02 0.923E+02   0.132E+01 0.619E+00 -.544E+01   0.135E-01 0.365E-03 -.155E-02
   -.185E+02 0.107E+02 -.962E+02   0.208E+02 -.122E+02 0.104E+03   -.213E+01 0.122E+01 -.666E+01   0.139E-01 -.450E-02 -.708E-03
   -.400E+01 -.156E+02 -.673E+02   0.408E+01 0.172E+02 0.723E+02   -.909E-01 -.128E+01 -.430E+01   -.385E-02 0.237E-02 -.462E-02
   -.103E+02 -.239E+01 -.118E+03   0.108E+02 0.311E+01 0.127E+03   -.491E+00 -.428E+00 -.756E+01   -.345E-02 0.141E-02 -.284E-02
   0.145E+02 -.124E+02 -.106E+03   -.171E+02 0.139E+02 0.113E+03   0.237E+01 -.153E+01 -.641E+01   -.565E-02 -.247E-02 -.233E-02
   0.339E+02 -.207E+02 -.166E+03   -.345E+02 0.218E+02 0.175E+03   0.279E+00 -.102E+01 -.800E+01   -.670E-02 -.386E-02 -.263E-02
   0.289E+02 0.242E+02 -.144E+03   -.299E+02 -.247E+02 0.151E+03   0.101E+01 0.611E+00 -.616E+01   -.721E-02 0.293E-02 -.528E-02
   0.129E+02 -.203E+02 -.108E+03   -.122E+02 0.212E+02 0.114E+03   -.537E+00 -.659E+00 -.561E+01   -.659E-02 -.280E-03 0.110E-02
   -.677E+01 -.320E+01 -.106E+03   0.816E+01 0.275E+01 0.113E+03   -.119E+01 0.398E+00 -.600E+01   0.105E-01 -.244E-02 -.396E-03
   0.615E+01 -.424E+01 -.129E+03   -.642E+01 0.530E+01 0.139E+03   0.205E+00 -.994E+00 -.806E+01   0.132E-01 0.513E-02 -.802E-03
   -.751E+01 0.374E+01 -.112E+03   0.865E+01 -.387E+01 0.120E+03   -.901E+00 0.127E+00 -.694E+01   0.127E-01 -.245E-02 0.944E-04
   -.484E+02 0.223E+02 -.160E+03   0.494E+02 -.251E+02 0.168E+03   -.681E+00 0.251E+01 -.674E+01   -.384E-02 -.362E-02 0.313E-02
   -.321E+02 -.105E+02 -.124E+03   0.326E+02 0.130E+02 0.131E+03   -.573E+00 -.208E+01 -.547E+01   -.762E-02 0.381E-02 0.121E-02
   -.312E+02 -.291E+02 -.105E+03   0.322E+02 0.306E+02 0.112E+03   -.641E+00 -.128E+01 -.595E+01   -.231E-02 -.332E-02 0.260E-02
   -.610E+01 0.289E+02 0.139E+03   0.644E+01 -.313E+02 -.154E+03   -.232E+00 0.211E+01 0.132E+02   -.112E-01 -.258E-02 0.122E-02
   0.841E+01 -.695E+01 0.451E+02   -.981E+01 0.703E+01 -.487E+02   0.117E+01 -.101E-01 0.326E+01   -.118E-01 0.196E-02 -.605E-02
   0.335E+01 -.142E+02 0.804E+02   -.330E+01 0.144E+02 -.878E+02   -.251E+00 -.530E-01 0.657E+01   -.119E-01 -.326E-02 -.269E-02
   0.208E-01 -.749E+01 0.851E+02   0.129E+01 0.744E+01 -.903E+02   -.110E+01 0.439E-01 0.455E+01   0.531E-02 -.311E-02 0.422E-03
   0.163E+02 0.217E+02 0.122E+03   -.172E+02 -.232E+02 -.131E+03   0.782E+00 0.140E+01 0.842E+01   0.457E-02 0.297E-02 0.204E-02
   -.299E+01 -.143E+02 0.102E+03   0.417E+01 0.156E+02 -.110E+03   -.101E+01 -.125E+01 0.668E+01   0.139E-02 -.392E-03 0.373E-03
   -.764E+00 -.320E+02 0.810E+02   -.362E+00 0.348E+02 -.866E+02   0.920E+00 -.257E+01 0.481E+01   0.655E-02 0.398E-04 -.112E-03
   -.161E+02 0.160E+01 0.104E+03   0.172E+02 -.134E+01 -.111E+03   -.931E+00 -.280E+00 0.687E+01   0.798E-02 0.448E-02 -.180E-02
   -.111E+02 0.261E+02 0.955E+02   0.115E+02 -.287E+02 -.103E+03   -.392E+00 0.237E+01 0.607E+01   0.605E-02 -.377E-02 0.296E-03
 -----------------------------------------------------------------------------------------------
   0.269E+02 -.261E+02 0.166E+01   -.533E-14 0.888E-13 -.220E-11   -.946E+01 0.875E+01 0.930E-01   0.350E-01 0.979E-02 -.211E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02223      5.50875      2.41096         0.063218     -0.173155     -0.297738
      0.00338      9.20397      2.43489         0.252659      0.032352     -0.096114
      4.04710      1.93196      2.34483        -0.194553      0.134378     -0.080418
      3.81569      5.65297      2.40039        -0.177716      0.113905     -0.056664
      3.83130      9.43382      2.39153        -0.125185     -0.090597      0.117104
      7.69979      1.90381      2.38492         0.067140      0.033059      0.003460
      7.61299      5.66124      2.42521        -0.032952      0.000105     -0.097822
      7.57123      9.45759      2.37893        -0.051998     -0.117942     -0.034057
     11.30707      0.01308      9.31148        -0.059423      0.441517      0.108214
     11.28765      3.59652      0.08188         0.046638      0.037393      0.085799
      0.04305      7.49082      0.01438        -0.134495     -0.386371     -0.208534
      3.79760      0.04193      0.02714        -0.118525      0.033834     -0.222143
      3.72174      3.82794      9.52867        -0.022380     -0.238231      0.044212
      3.79834      7.58187     -0.01300         0.065606     -0.068118      0.260606
      7.55724     -0.00043      0.01089        -0.246758      0.104083      0.041256
      7.57010      3.78415     -0.01027        -0.032714      0.019815      0.118388
      7.59043      7.53488      0.01253        -0.107588     -0.047827      0.176191
      1.97349     11.25212      7.15809         0.080110      0.037005     -0.193689
      1.81690      3.77410      7.18141         0.252019      0.334843      0.068857
      1.92675      7.51638      7.17132        -0.122644      0.032492      0.160902
      5.66757     -0.01033      7.19045         0.046630      0.072226     -0.265391
      5.66431      3.77680      7.22591        -0.220490      0.097582     -0.074334
      5.71311      7.52327      7.20020        -0.120287      0.045343      0.031630
      9.35516      0.07302      7.12979        -0.148111     -0.226868     -0.103358
      9.45288      3.78266      7.16992        -0.017722      0.122534     -0.043159
      9.46433      7.60314      7.18738         0.096386     -0.040402     -0.071696
      1.75138      1.87229      4.91063         0.322845      0.179883      0.257007
      1.91751      5.64505      4.77438         0.044926     -0.067638     -0.016797
      1.92985      9.41146      4.76509         0.167097      0.242127     -0.099094
      5.69445      1.92847      4.81459         0.256603     -0.073497     -0.016683
      5.69361      5.67144      4.78028         0.064014     -0.087859      0.142323
      5.71935      9.43955      4.81271        -0.153942      0.132711     -0.020063
      9.49815      1.93005      4.70864         0.402333     -0.047871     -0.204834
      9.49355      5.69102      4.82697        -0.136304     -0.054710     -0.083099
      9.46974      9.47512      4.77861        -0.092098      0.084957      0.301427
     11.22351      1.80487      0.05013         0.122889     -0.339872      0.107978
      0.03199      5.72184      0.41336        -0.030143      0.196646     -0.219245
      0.06788      9.61321      0.61253        -0.121929     -0.060235      0.131545
      3.80093      1.90606      0.37753        -0.005632      0.099466     -0.070291
      3.72026      5.67955      0.41029         0.128570      0.055912     -0.133423
      3.76859      9.46354      0.43185         0.077576     -0.195206     -0.006101
      7.53087      1.90543      0.39500         0.195701     -0.023452      0.025094
      7.54675      5.66919      0.43664         0.058698      0.214857     -0.054896
      7.48304      9.42837      0.40518         0.140813      0.057964      0.025693
      0.52175      0.53015      2.20490         0.083242      0.123002      0.105322
      0.00726      3.79495      1.92025         0.124483     -0.136878     -0.067744
     11.29008      7.49929      2.04935         0.057409      0.304783     -0.152112
      3.77392      0.04633      1.98147        -0.056548     -0.120979     -0.062215
      3.70160      3.79007      1.96859         0.045433     -0.181524     -0.003924
      3.89873      7.55688      1.97937        -0.186597      0.157729      0.057427
      7.52439      0.00637      1.95146         0.043831     -0.002062      0.024469
      7.66413      3.79580      1.98316        -0.069594     -0.117850      0.011467
      7.60341      7.56658      2.00175        -0.009632      0.016892     -0.024354
      0.01289      1.97899      4.60755         0.020542     -0.191911      0.062858
      0.04039      5.64790      4.40594        -0.167640     -0.113190     -0.088009
      0.02567      9.45869      4.37370         0.060128     -0.177765      0.043632
      3.57672      1.91083      4.12119        -0.035728     -0.028613      0.022592
      3.80346      5.66930      4.37084         0.063705      0.091179     -0.035770
      3.81527      9.42124      4.38980        -0.064437     -0.123456     -0.063187
      7.48409      1.92177      4.41442         0.050213     -0.075326      0.052504
      7.57798      5.72610      4.39928        -0.067527     -0.057802      0.032868
      7.59083      9.40660      4.36140        -0.124585     -0.007268     -0.020745
      1.25226      1.45949      2.44551         0.070143     -0.240224     -0.043240
      1.91668      5.70992      2.81533         0.037545     -0.105134      0.025945
      1.92741      9.42773      2.79507        -0.202214      0.029089      0.054634
      5.73303      1.98266      2.77719        -0.007366     -0.154748      0.055114
      5.69902      5.60457      2.81534        -0.100380      0.055967     -0.048364
      5.69497      9.51545      2.83475        -0.031794     -0.134944     -0.141873
      9.39197      1.74935      2.86400         0.109626      0.137414      0.169124
      9.46445      5.68659      2.83694         0.063440     -0.082069     -0.016981
      9.47695      9.57668      2.77616         0.035622     -0.118604      0.018316
      1.87549     -0.03205      5.13190         0.163225      0.002554      0.303528
      1.89773      3.79083      5.18629         0.130045      0.027909      0.233199
      1.89214      7.53779      5.22424         0.048924      0.023517     -0.086895
      5.64271      0.00740      5.21310        -0.091169      0.037192     -0.158557
      5.64694      3.77929      5.19254        -0.124840      0.126195      0.004522
      5.68894      7.55217      5.23153        -0.054638      0.092435     -0.157903
      9.44867      0.01016      5.18997        -0.088737      0.267156      0.038022
      9.40348      3.80791      5.17724        -0.032093     -0.154705      0.120309
      9.55316      7.59872      5.22661        -0.194131     -0.311626     -0.120546
      1.90899      1.84941      6.73693        -0.035722      0.127281      0.454221
      1.93291      5.65194      6.79515        -0.048602      0.120851      0.051151
      1.91879      9.43604      6.75405         0.050810     -0.235048      0.061530
      5.62023      1.90678      6.75513         0.023993     -0.031909     -0.003979
      5.63296      5.65981      6.77881         0.079769     -0.030951      0.001341
      5.78787      9.44583      6.80008        -0.153140     -0.140008     -0.090901
      9.42192      1.90221      6.78962        -0.029160      0.097561      0.014123
      9.48340      5.67606      6.76961        -0.101638      0.229257      0.071462
      9.32841      9.46223      6.75984         0.148119     -0.204903      0.087681
      1.92556      0.03081      9.09509        -0.250485     -0.150960      0.051880
      1.84604      3.71859      9.15667         0.178413      0.172357     -0.035522
      1.90337      7.58138      9.18291         0.046743      0.168939      0.014110
      5.65061     11.31726      9.16295         0.031786     -0.002827     -0.013113
      5.65510      3.83357      9.16815        -0.020540     -0.081260      0.058364
      5.67029      7.54210      9.16401         0.120106      0.016070      0.008961
      9.39658     11.22428      9.14058         0.187791      0.064775     -0.110916
      9.44308      3.82046      9.15653        -0.154916      0.037387     -0.125358
      9.45942      7.62012      9.19568         0.231330      0.122067     -0.050673
     -0.01089     11.23176      7.50098         0.070378      0.061504     -0.065878
     -0.00065      3.75655      7.51021        -0.067474      0.079616      0.103968
      0.03689      7.56434      7.61468        -0.264045      0.119301      0.162615
      3.79764     11.29606      7.55923         0.050700      0.001621     -0.027483
      3.75448      3.73927      7.60290         0.038631      0.150036      0.051478
      3.79397      7.59686      7.59944         0.021281     -0.082174     -0.061114
      7.52998      0.12329      7.59212        -0.060465     -0.167292     -0.062211
      7.54337      3.79125      7.59887         0.037558     -0.060011     -0.024186
      7.58676      7.45630      7.62017        -0.108012      0.145248     -0.103031
 -----------------------------------------------------------------------------------
    total drift:                               -0.003750      0.079614      0.037387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.73875835 eV

  energy  without entropy=    -1175.73875835  energy(sigma->0) =    -1175.73875835
 
 d Force = 0.2237234E+00[ 0.784E-01, 0.369E+00]  d Energy = 0.2216502E+00 0.207E-02
 d Force = 0.1967342E+02[ 0.177E+02, 0.217E+02]  d Ewald  = 0.1967123E+02 0.219E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7865: real time    2.7877


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.221650  1 .order   -0.223723   -0.369075   -0.078372
  (g-gl).g = 0.352E+00      g.g   = 0.351E+00  gl.gl    = 0.615E+00
 g(Force)  = 0.351E+00   g(Stress)= 0.000E+00 ortho     = 0.816E-03
 gamma     =   0.57310
 trial     =   1.04942
 opt step  =   1.34880  (harmonic =   1.33234) maximal distance =0.04442687
 next E    = -1175.749889   (d E  =  -0.23278)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0377: real time    0.0500
    FEWALD:  cpu time    0.0053: real time    0.0053

 real space projection operators:
  total allocation   :      26263.83 KBytes
  max/ min on nodes  :       2197.80       2178.95

    ORTHCH:  cpu time    0.3260: real time    0.3264
     LOOP+:  cpu time  739.5654: real time  749.9949


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3201
    SETDIJ:  cpu time    2.4339: real time    2.4355
     EDDAV:  cpu time   58.7790: real time   59.4297
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1222
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.6570: real time   62.3100

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.9830178E-01  (-0.4989628E+00)
 number of electron     852.0000040 magnetization       0.0000000
 augmentation part      164.0116042 magnetization       0.0006536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26042.69030588
  -exchange      EXHF   =      2657.61024665
  -V(xc)+E(xc)   XCENC  =      3214.09174179
  PAW double counting   =    104321.52912171  -103362.35834757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13533.17802548
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.64046089 eV

  energy without entropy =    -1175.64046089  energy(sigma->0) =    -1175.64046089
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3193
    SETDIJ:  cpu time    2.4432: real time    2.4449
     EDDAV:  cpu time   58.1692: real time   59.7477
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1160: real time    0.1171
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.0494: real time   62.6312

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1024840E+00  (-0.5403187E-01)
 number of electron     852.0000040 magnetization      -0.0000000
 augmentation part      164.0116596 magnetization       0.0006608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26042.04518417
  -exchange      EXHF   =      2657.53058850
  -V(xc)+E(xc)   XCENC  =      3214.06317658
  PAW double counting   =    104315.15698345  -103356.02133799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13533.78227916
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74294490 eV

  energy without entropy =    -1175.74294490  energy(sigma->0) =    -1175.74294490
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3145: real time    0.3176
    SETDIJ:  cpu time    2.4206: real time    2.4296
     EDDAV:  cpu time   59.9314: real time   60.4901
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1307: real time    0.1330
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.7995: real time   63.3727

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.7121916E-02  (-0.5260777E-02)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0167374 magnetization       0.0006956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26041.55454660
  -exchange      EXHF   =      2657.56755117
  -V(xc)+E(xc)   XCENC  =      3214.05534071
  PAW double counting   =    104307.41689265  -103348.31439950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.27601313
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.75006682 eV

  energy without entropy =    -1175.75006682  energy(sigma->0) =    -1175.75006682
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3252
    SETDIJ:  cpu time    2.4300: real time    2.4361
     EDDAV:  cpu time   59.4356: real time   59.8738
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1209
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3089: real time   62.7583

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.3985318E-03  (-0.3466425E-03)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0169816 magnetization       0.0006925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26041.32912048
  -exchange      EXHF   =      2657.56672413
  -V(xc)+E(xc)   XCENC  =      3214.05207806
  PAW double counting   =    104301.81216514  -103342.75819646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.44842657
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74966829 eV

  energy without entropy =    -1175.74966829  energy(sigma->0) =    -1175.74966829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3177
    SETDIJ:  cpu time    2.4512: real time    2.4521
     EDDAV:  cpu time   58.3119: real time   58.8532
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1189
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2014: real time   61.7443

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.1251659E-03  (-0.7089858E-04)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0161672 magnetization       0.0006768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26041.23045284
  -exchange      EXHF   =      2657.56393044
  -V(xc)+E(xc)   XCENC  =      3214.05029439
  PAW double counting   =    104298.62238899  -103339.59017355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.52063844
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74954312 eV

  energy without entropy =    -1175.74954312  energy(sigma->0) =    -1175.74954312
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3177
    SETDIJ:  cpu time    2.4266: real time    2.4328
     EDDAV:  cpu time   59.5386: real time   60.1877
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1263: real time    0.1265
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.4108: real time   63.0671

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1891541E-04  (-0.2090192E-04)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0163894 magnetization       0.0006868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26041.17443024
  -exchange      EXHF   =      2657.56662784
  -V(xc)+E(xc)   XCENC  =      3214.04941451
  PAW double counting   =    104297.03080672  -103338.00776949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.56928143
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74952421 eV

  energy without entropy =    -1175.74952421  energy(sigma->0) =    -1175.74952421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3208
    SETDIJ:  cpu time    2.4427: real time    2.4451
     EDDAV:  cpu time   57.7049: real time   58.0705
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.4686: real time   60.8373

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.5120673E-05  (-0.5162761E-05)
 number of electron     852.0000039 magnetization       0.0000000
 augmentation part      164.0163894 magnetization       0.0006868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57961.46201500
  -Hartree energ DENC   =    -26041.14561345
  -exchange      EXHF   =      2657.56776210
  -V(xc)+E(xc)   XCENC  =      3214.04906621
  PAW double counting   =    104296.06834319  -103337.05172555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.59245947
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.74951909 eV

  energy without entropy =    -1175.74951909  energy(sigma->0) =    -1175.74951909
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0347       2 -72.1649       3 -71.9479       4 -72.4724       5 -72.5492
       6 -71.9996       7 -72.4013       8 -72.4812       9 -72.1602      10 -71.9666
      11 -72.4907      12 -72.4492      13 -72.3983      14 -72.4809      15 -72.4304
      16 -72.4292      17 -72.4546      18 -72.4728      19 -72.3915      20 -72.5237
      21 -72.4354      22 -72.4163      23 -72.4970      24 -72.3799      25 -72.4032
      26 -72.5086      27 -72.0403      28 -72.3834      29 -72.4567      30 -72.5433
      31 -72.4584      32 -72.5204      33 -72.1864      34 -72.3921      35 -72.4124
      36 -63.7957      37 -63.9537      38 -64.2321      39 -64.0672      40 -64.1394
      41 -64.1860      42 -64.0404      43 -64.1018      44 -64.1149      45 -69.0960
      46 -63.7730      47 -64.7180      48 -64.2118      49 -64.0972      50 -64.1060
      51 -64.1359      52 -64.0506      53 -64.0872      54 -63.8297      55 -64.1083
      56 -64.1969      57 -64.1074      58 -64.1264      59 -64.0984      60 -64.0816
      61 -64.0643      62 -64.2116      63 -69.1259      64 -64.0500      65 -64.1753
      66 -64.7048      67 -64.1580      68 -64.2007      69 -63.8814      70 -64.0895
      71 -64.2352      72 -64.0965      73 -64.0664      74 -64.2158      75 -64.1154
      76 -64.1292      77 -64.1820      78 -64.1484      79 -64.0345      80 -64.1213
      81 -64.4903      82 -64.1925      83 -64.2658      84 -64.1907      85 -64.1130
      86 -64.1585      87 -64.0546      88 -64.0714      89 -64.0459      90 -64.2473
      91 -64.0510      92 -64.1796      93 -64.1568      94 -64.0658      95 -64.1227
      96 -64.1876      97 -64.0769      98 -64.1592      99 -64.5216     100 -64.0308
     101 -64.1841     102 -64.2928     103 -64.0054     104 -64.1963     105 -64.2329
     106 -64.1206     107 -64.2183
 
 
 
 E-fermi :   2.4483     XC(G=0):  -8.7424     alpha+bet :-12.3988

 Fermi energy:         2.4483277701

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5114      1.00000
      2     -58.5069      1.00000
      3     -58.4900      1.00000
      4     -58.4799      1.00000
      5     -58.4691      1.00000
      6     -58.4609      1.00000
      7     -58.4603      1.00000
      8     -58.4534      1.00000
      9     -58.4453      1.00000
     10     -58.4399      1.00000
     11     -58.4316      1.00000
     12     -58.4230      1.00000
     13     -58.4184      1.00000
     14     -58.4141      1.00000
     15     -58.4125      1.00000
     16     -58.4058      1.00000
     17     -58.3949      1.00000
     18     -58.3916      1.00000
     19     -58.3847      1.00000
     20     -58.3782      1.00000
     21     -58.3690      1.00000
     22     -58.3652      1.00000
     23     -58.3619      1.00000
     24     -58.3562      1.00000
     25     -58.3544      1.00000
     26     -58.3460      1.00000
     27     -58.3447      1.00000
     28     -58.2115      1.00000
     29     -58.1865      1.00000
     30     -58.1587      1.00000
     31     -58.0779      1.00000
     32     -58.0334      1.00000
     33     -58.0130      1.00000
     34     -58.0058      1.00000
     35     -57.9514      1.00000
     36     -33.3041      1.00000
     37     -33.2916      1.00000
     38     -33.2790      1.00000
     39     -33.2766      1.00000
     40     -33.2670      1.00000
     41     -33.2585      1.00000
     42     -33.2365      1.00000
     43     -33.2269      1.00000
     44     -33.2218      1.00000
     45     -33.2153      1.00000
     46     -33.2085      1.00000
     47     -33.2040      1.00000
     48     -33.2006      1.00000
     49     -33.1927      1.00000
     50     -33.1860      1.00000
     51     -33.1746      1.00000
     52     -33.1667      1.00000
     53     -33.1547      1.00000
     54     -33.1511      1.00000
     55     -33.1476      1.00000
     56     -33.1410      1.00000
     57     -33.1302      1.00000
     58     -33.1261      1.00000
     59     -33.1226      1.00000
     60     -33.1189      1.00000
     61     -33.1120      1.00000
     62     -33.1053      1.00000
     63     -33.0981      1.00000
     64     -33.0932      1.00000
     65     -33.0910      1.00000
     66     -33.0876      1.00000
     67     -33.0803      1.00000
     68     -33.0758      1.00000
     69     -33.0701      1.00000
     70     -33.0653      1.00000
     71     -33.0614      1.00000
     72     -33.0583      1.00000
     73     -33.0553      1.00000
     74     -33.0509      1.00000
     75     -33.0474      1.00000
     76     -33.0424      1.00000
     77     -33.0385      1.00000
     78     -33.0337      1.00000
     79     -33.0278      1.00000
     80     -33.0243      1.00000
     81     -33.0205      1.00000
     82     -33.0200      1.00000
     83     -33.0155      1.00000
     84     -33.0117      1.00000
     85     -33.0055      1.00000
     86     -33.0038      1.00000
     87     -32.9984      1.00000
     88     -32.9902      1.00000
     89     -32.9809      1.00000
     90     -32.9798      1.00000
     91     -32.9751      1.00000
     92     -32.9706      1.00000
     93     -32.9648      1.00000
     94     -32.9591      1.00000
     95     -32.9541      1.00000
     96     -32.9494      1.00000
     97     -32.9472      1.00000
     98     -32.9421      1.00000
     99     -32.9372      1.00000
    100     -32.9341      1.00000
    101     -32.9334      1.00000
    102     -32.9289      1.00000
    103     -32.9262      1.00000
    104     -32.9151      1.00000
    105     -32.9132      1.00000
    106     -32.9108      1.00000
    107     -32.9061      1.00000
    108     -32.9002      1.00000
    109     -32.8916      1.00000
    110     -32.8906      1.00000
    111     -32.8856      1.00000
    112     -32.8739      1.00000
    113     -32.8667      1.00000
    114     -32.8650      1.00000
    115     -32.8616      1.00000
    116     -32.8505      1.00000
    117     -32.8498      1.00000
    118     -32.8400      1.00000
    119     -32.8287      1.00000
    120     -32.8246      1.00000
    121     -32.8158      1.00000
    122     -32.8061      1.00000
    123     -32.7901      1.00000
    124     -32.7806      1.00000
    125     -32.7651      1.00000
    126     -32.7604      1.00000
    127     -32.7457      1.00000
    128     -32.7174      1.00000
    129     -32.7097      1.00000
    130     -32.6759      1.00000
    131     -32.6470      1.00000
    132     -32.6467      1.00000
    133     -32.6403      1.00000
    134     -32.6290      1.00000
    135     -32.6188      1.00000
    136     -32.5855      1.00000
    137     -32.5760      1.00000
    138     -32.5577      1.00000
    139     -32.5517      1.00000
    140     -32.4993      1.00000
    141     -26.5636      1.00000
    142     -17.1616      1.00000
    143     -16.8097      1.00000
    144     -16.7918      1.00000
    145     -16.7660      1.00000
    146     -16.6977      1.00000
    147     -16.5923      1.00000
    148     -16.5542      1.00000
    149     -16.5182      1.00000
    150     -16.4972      1.00000
    151     -16.4800      1.00000
    152     -16.4394      1.00000
    153     -16.2669      1.00000
    154     -16.2476      1.00000
    155     -16.2297      1.00000
    156     -16.1409      1.00000
    157     -16.0898      1.00000
    158     -16.0732      1.00000
    159     -15.9936      1.00000
    160     -15.9865      1.00000
    161     -15.9669      1.00000
    162     -15.9581      1.00000
    163     -15.9250      1.00000
    164     -15.9129      1.00000
    165     -15.9063      1.00000
    166     -15.8962      1.00000
    167     -15.8912      1.00000
    168     -15.8737      1.00000
    169     -15.8688      1.00000
    170     -15.8604      1.00000
    171     -15.8502      1.00000
    172     -15.8386      1.00000
    173     -15.8289      1.00000
    174     -15.8117      1.00000
    175     -15.7937      1.00000
    176     -15.7828      1.00000
    177     -15.7743      1.00000
    178     -15.7410      1.00000
    179     -15.7256      1.00000
    180     -15.6778      1.00000
    181     -15.6641      1.00000
    182     -15.6548      1.00000
    183     -15.6277      1.00000
    184     -15.6232      1.00000
    185     -15.6156      1.00000
    186     -15.6020      1.00000
    187     -15.5674      1.00000
    188     -15.5590      1.00000
    189     -15.5470      1.00000
    190     -15.5388      1.00000
    191     -15.5252      1.00000
    192     -15.5213      1.00000
    193     -15.4995      1.00000
    194     -15.4874      1.00000
    195     -15.4791      1.00000
    196     -15.4628      1.00000
    197     -15.4506      1.00000
    198     -15.4427      1.00000
    199     -15.4329      1.00000
    200     -15.4233      1.00000
    201     -15.4147      1.00000
    202     -15.3950      1.00000
    203     -15.3827      1.00000
    204     -15.3545      1.00000
    205     -15.3331      1.00000
    206     -15.3198      1.00000
    207     -15.2965      1.00000
    208     -15.1274      1.00000
    209     -15.0608      1.00000
    210     -15.0010      1.00000
    211     -14.9907      1.00000
    212     -13.5773      1.00000
    213      -6.5900      1.00000
    214      -6.2613      1.00000
    215      -4.4245      1.00000
    216      -3.0667      1.00000
    217      -3.0336      1.00000
    218      -3.0004      1.00000
    219      -2.9816      1.00000
    220      -2.9701      1.00000
    221      -2.9661      1.00000
    222      -2.9597      1.00000
    223      -2.9267      1.00000
    224      -2.9106      1.00000
    225      -2.8891      1.00000
    226      -2.8776      1.00000
    227      -2.8714      1.00000
    228      -2.8401      1.00000
    229      -2.8352      1.00000
    230      -2.8304      1.00000
    231      -2.8042      1.00000
    232      -2.7521      1.00000
    233      -2.7362      1.00000
    234      -2.7170      1.00000
    235      -2.6379      1.00000
    236      -2.5547      1.00000
    237      -2.5156      1.00000
    238      -2.4501      1.00000
    239      -2.3828      1.00000
    240      -2.3517      1.00000
    241      -2.3404      1.00000
    242      -2.2993      1.00000
    243      -2.2675      1.00000
    244      -2.1717      1.00000
    245      -2.1376      1.00000
    246      -2.1257      1.00000
    247      -2.0844      1.00000
    248      -1.9960      1.00000
    249      -1.9954      1.00000
    250      -1.9753      1.00000
    251      -1.9410      1.00000
    252      -1.9309      1.00000
    253      -1.9287      1.00000
    254      -1.9154      1.00000
    255      -1.9110      1.00000
    256      -1.8863      1.00000
    257      -1.8820      1.00000
    258      -1.8717      1.00000
    259      -1.8578      1.00000
    260      -1.8426      1.00000
    261      -1.8323      1.00000
    262      -1.8041      1.00000
    263      -1.7974      1.00000
    264      -1.7552      1.00000
    265      -1.7496      1.00000
    266      -1.7310      1.00000
    267      -1.7146      1.00000
    268      -1.7031      1.00000
    269      -1.6919      1.00000
    270      -1.6654      1.00000
    271      -1.6498      1.00000
    272      -1.6274      1.00000
    273      -1.6209      1.00000
    274      -1.5951      1.00000
    275      -1.5728      1.00000
    276      -1.5580      1.00000
    277      -1.5413      1.00000
    278      -1.4752      1.00000
    279      -1.4518      1.00000
    280      -1.4152      1.00000
    281      -1.3746      1.00000
    282      -1.3596      1.00000
    283      -1.3453      1.00000
    284      -1.3270      1.00000
    285      -1.2917      1.00000
    286      -1.2645      1.00000
    287      -1.2571      1.00000
    288      -1.2470      1.00000
    289      -1.2295      1.00000
    290      -1.2240      1.00000
    291      -1.2070      1.00000
    292      -1.1941      1.00000
    293      -1.1763      1.00000
    294      -1.1669      1.00000
    295      -1.1533      1.00000
    296      -1.1314      1.00000
    297      -1.1272      1.00000
    298      -1.1143      1.00000
    299      -1.0956      1.00000
    300      -1.0923      1.00000
    301      -1.0801      1.00000
    302      -1.0629      1.00000
    303      -1.0596      1.00000
    304      -1.0373      1.00000
    305      -1.0286      1.00000
    306      -1.0163      1.00000
    307      -1.0021      1.00000
    308      -0.9842      1.00000
    309      -0.9670      1.00000
    310      -0.9534      1.00000
    311      -0.9444      1.00000
    312      -0.9353      1.00000
    313      -0.9330      1.00000
    314      -0.9089      1.00000
    315      -0.8944      1.00000
    316      -0.8729      1.00000
    317      -0.8202      1.00000
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    500       8.0203      0.00000
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    502       8.0431      0.00000
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    565      10.1515      0.00000
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    567      10.2025      0.00000
    568      10.2456      0.00000
 Fermi energy:         2.4483277701

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5107      1.00000
      2     -58.5071      1.00000
      3     -58.4900      1.00000
      4     -58.4799      1.00000
      5     -58.4693      1.00000
      6     -58.4610      1.00000
      7     -58.4603      1.00000
      8     -58.4540      1.00000
      9     -58.4453      1.00000
     10     -58.4399      1.00000
     11     -58.4317      1.00000
     12     -58.4229      1.00000
     13     -58.4185      1.00000
     14     -58.4141      1.00000
     15     -58.4125      1.00000
     16     -58.4057      1.00000
     17     -58.3950      1.00000
     18     -58.3916      1.00000
     19     -58.3846      1.00000
     20     -58.3783      1.00000
     21     -58.3691      1.00000
     22     -58.3652      1.00000
     23     -58.3619      1.00000
     24     -58.3561      1.00000
     25     -58.3544      1.00000
     26     -58.3460      1.00000
     27     -58.3447      1.00000
     28     -58.2118      1.00000
     29     -58.1888      1.00000
     30     -58.1562      1.00000
     31     -58.0736      1.00000
     32     -58.0310      1.00000
     33     -58.0136      1.00000
     34     -58.0073      1.00000
     35     -57.9553      1.00000
     36     -33.3043      1.00000
     37     -33.2917      1.00000
     38     -33.2788      1.00000
     39     -33.2767      1.00000
     40     -33.2670      1.00000
     41     -33.2585      1.00000
     42     -33.2366      1.00000
     43     -33.2269      1.00000
     44     -33.2217      1.00000
     45     -33.2153      1.00000
     46     -33.2086      1.00000
     47     -33.2039      1.00000
     48     -33.2007      1.00000
     49     -33.1926      1.00000
     50     -33.1862      1.00000
     51     -33.1747      1.00000
     52     -33.1666      1.00000
     53     -33.1543      1.00000
     54     -33.1512      1.00000
     55     -33.1475      1.00000
     56     -33.1407      1.00000
     57     -33.1303      1.00000
     58     -33.1259      1.00000
     59     -33.1226      1.00000
     60     -33.1190      1.00000
     61     -33.1120      1.00000
     62     -33.1053      1.00000
     63     -33.0980      1.00000
     64     -33.0932      1.00000
     65     -33.0911      1.00000
     66     -33.0876      1.00000
     67     -33.0804      1.00000
     68     -33.0760      1.00000
     69     -33.0703      1.00000
     70     -33.0654      1.00000
     71     -33.0614      1.00000
     72     -33.0584      1.00000
     73     -33.0552      1.00000
     74     -33.0509      1.00000
     75     -33.0473      1.00000
     76     -33.0424      1.00000
     77     -33.0385      1.00000
     78     -33.0337      1.00000
     79     -33.0278      1.00000
     80     -33.0243      1.00000
     81     -33.0204      1.00000
     82     -33.0200      1.00000
     83     -33.0155      1.00000
     84     -33.0117      1.00000
     85     -33.0055      1.00000
     86     -33.0039      1.00000
     87     -32.9984      1.00000
     88     -32.9901      1.00000
     89     -32.9808      1.00000
     90     -32.9798      1.00000
     91     -32.9751      1.00000
     92     -32.9706      1.00000
     93     -32.9648      1.00000
     94     -32.9591      1.00000
     95     -32.9542      1.00000
     96     -32.9494      1.00000
     97     -32.9472      1.00000
     98     -32.9421      1.00000
     99     -32.9372      1.00000
    100     -32.9341      1.00000
    101     -32.9333      1.00000
    102     -32.9289      1.00000
    103     -32.9262      1.00000
    104     -32.9151      1.00000
    105     -32.9131      1.00000
    106     -32.9107      1.00000
    107     -32.9061      1.00000
    108     -32.8999      1.00000
    109     -32.8918      1.00000
    110     -32.8906      1.00000
    111     -32.8856      1.00000
    112     -32.8739      1.00000
    113     -32.8673      1.00000
    114     -32.8657      1.00000
    115     -32.8619      1.00000
    116     -32.8507      1.00000
    117     -32.8500      1.00000
    118     -32.8400      1.00000
    119     -32.8300      1.00000
    120     -32.8247      1.00000
    121     -32.8158      1.00000
    122     -32.8031      1.00000
    123     -32.7892      1.00000
    124     -32.7790      1.00000
    125     -32.7638      1.00000
    126     -32.7609      1.00000
    127     -32.7463      1.00000
    128     -32.7159      1.00000
    129     -32.7066      1.00000
    130     -32.6739      1.00000
    131     -32.6476      1.00000
    132     -32.6464      1.00000
    133     -32.6391      1.00000
    134     -32.6285      1.00000
    135     -32.6194      1.00000
    136     -32.5888      1.00000
    137     -32.5762      1.00000
    138     -32.5587      1.00000
    139     -32.5534      1.00000
    140     -32.5015      1.00000
    141     -26.5659      1.00000
    142     -17.1614      1.00000
    143     -16.8095      1.00000
    144     -16.7916      1.00000
    145     -16.7662      1.00000
    146     -16.6974      1.00000
    147     -16.5912      1.00000
    148     -16.5547      1.00000
    149     -16.5184      1.00000
    150     -16.4973      1.00000
    151     -16.4797      1.00000
    152     -16.4390      1.00000
    153     -16.2669      1.00000
    154     -16.2478      1.00000
    155     -16.2292      1.00000
    156     -16.1413      1.00000
    157     -16.0901      1.00000
    158     -16.0734      1.00000
    159     -15.9939      1.00000
    160     -15.9852      1.00000
    161     -15.9678      1.00000
    162     -15.9567      1.00000
    163     -15.9257      1.00000
    164     -15.9135      1.00000
    165     -15.9066      1.00000
    166     -15.8961      1.00000
    167     -15.8911      1.00000
    168     -15.8722      1.00000
    169     -15.8708      1.00000
    170     -15.8604      1.00000
    171     -15.8500      1.00000
    172     -15.8390      1.00000
    173     -15.8287      1.00000
    174     -15.8121      1.00000
    175     -15.7947      1.00000
    176     -15.7825      1.00000
    177     -15.7735      1.00000
    178     -15.7407      1.00000
    179     -15.7257      1.00000
    180     -15.6772      1.00000
    181     -15.6638      1.00000
    182     -15.6561      1.00000
    183     -15.6263      1.00000
    184     -15.6231      1.00000
    185     -15.6153      1.00000
    186     -15.6020      1.00000
    187     -15.5682      1.00000
    188     -15.5570      1.00000
    189     -15.5465      1.00000
    190     -15.5377      1.00000
    191     -15.5252      1.00000
    192     -15.5212      1.00000
    193     -15.4995      1.00000
    194     -15.4875      1.00000
    195     -15.4784      1.00000
    196     -15.4629      1.00000
    197     -15.4489      1.00000
    198     -15.4430      1.00000
    199     -15.4320      1.00000
    200     -15.4224      1.00000
    201     -15.4141      1.00000
    202     -15.3955      1.00000
    203     -15.3829      1.00000
    204     -15.3546      1.00000
    205     -15.3327      1.00000
    206     -15.3186      1.00000
    207     -15.2965      1.00000
    208     -15.1419      1.00000
    209     -15.0503      1.00000
    210     -15.0240      1.00000
    211     -14.9633      1.00000
    212     -13.5807      1.00000
    213      -6.5634      1.00000
    214      -6.3038      1.00000
    215      -4.4162      1.00000
    216      -3.0649      1.00000
    217      -3.0336      1.00000
    218      -3.0017      1.00000
    219      -2.9818      1.00000
    220      -2.9711      1.00000
    221      -2.9659      1.00000
    222      -2.9595      1.00000
    223      -2.9269      1.00000
    224      -2.9111      1.00000
    225      -2.8890      1.00000
    226      -2.8776      1.00000
    227      -2.8699      1.00000
    228      -2.8405      1.00000
    229      -2.8357      1.00000
    230      -2.8296      1.00000
    231      -2.8042      1.00000
    232      -2.7518      1.00000
    233      -2.7368      1.00000
    234      -2.7180      1.00000
    235      -2.6380      1.00000
    236      -2.5563      1.00000
    237      -2.5154      1.00000
    238      -2.4501      1.00000
    239      -2.3812      1.00000
    240      -2.3520      1.00000
    241      -2.3401      1.00000
    242      -2.3008      1.00000
    243      -2.2665      1.00000
    244      -2.1753      1.00000
    245      -2.1350      1.00000
    246      -2.1229      1.00000
    247      -2.0868      1.00000
    248      -1.9970      1.00000
    249      -1.9934      1.00000
    250      -1.9752      1.00000
    251      -1.9402      1.00000
    252      -1.9300      1.00000
    253      -1.9285      1.00000
    254      -1.9146      1.00000
    255      -1.9111      1.00000
    256      -1.8857      1.00000
    257      -1.8826      1.00000
    258      -1.8723      1.00000
    259      -1.8568      1.00000
    260      -1.8425      1.00000
    261      -1.8318      1.00000
    262      -1.8041      1.00000
    263      -1.7975      1.00000
    264      -1.7552      1.00000
    265      -1.7478      1.00000
    266      -1.7312      1.00000
    267      -1.7141      1.00000
    268      -1.7037      1.00000
    269      -1.6931      1.00000
    270      -1.6650      1.00000
    271      -1.6479      1.00000
    272      -1.6293      1.00000
    273      -1.6223      1.00000
    274      -1.5951      1.00000
    275      -1.5740      1.00000
    276      -1.5580      1.00000
    277      -1.5419      1.00000
    278      -1.4775      1.00000
    279      -1.4510      1.00000
    280      -1.4132      1.00000
    281      -1.3744      1.00000
    282      -1.3568      1.00000
    283      -1.3461      1.00000
    284      -1.3274      1.00000
    285      -1.2934      1.00000
    286      -1.2627      1.00000
    287      -1.2565      1.00000
    288      -1.2471      1.00000
    289      -1.2294      1.00000
    290      -1.2239      1.00000
    291      -1.2054      1.00000
    292      -1.1942      1.00000
    293      -1.1764      1.00000
    294      -1.1672      1.00000
    295      -1.1543      1.00000
    296      -1.1355      1.00000
    297      -1.1261      1.00000
    298      -1.1137      1.00000
    299      -1.0955      1.00000
    300      -1.0934      1.00000
    301      -1.0803      1.00000
    302      -1.0638      1.00000
    303      -1.0591      1.00000
    304      -1.0386      1.00000
    305      -1.0283      1.00000
    306      -1.0141      1.00000
    307      -1.0017      1.00000
    308      -0.9831      1.00000
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    310      -0.9527      1.00000
    311      -0.9461      1.00000
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    314      -0.9104      1.00000
    315      -0.8937      1.00000
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    318      -0.7794      1.00000
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    336      -0.1194      1.00000
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    340      -0.0524      1.00000
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    344       0.0066      1.00000
    345       0.0670      1.00000
    346       0.0815      1.00000
    347       0.1366      1.00000
    348       0.1714      1.00000
    349       0.2084      1.00000
    350       0.2925      1.00000
    351       0.3530      1.00000
    352       0.3723      1.00000
    353       0.3971      1.00000
    354       0.4141      1.00000
    355       0.4354      1.00000
    356       0.4503      1.00000
    357       0.4742      1.00000
    358       0.4805      1.00000
    359       0.5054      1.00000
    360       0.5417      1.00000
    361       0.5472      1.00000
    362       0.5637      1.00000
    363       0.5942      1.00000
    364       0.6096      1.00000
    365       0.6360      1.00000
    366       0.6798      1.00000
    367       0.6944      1.00000
    368       0.7177      1.00000
    369       0.7310      1.00000
    370       0.7567      1.00000
    371       0.7761      1.00000
    372       0.7988      1.00000
    373       0.8251      1.00000
    374       0.8552      1.00000
    375       0.9303      1.00000
    376       0.9476      1.00000
    377       0.9727      1.00000
    378       1.0474      1.00000
    379       1.0712      1.00000
    380       1.1006      1.00000
    381       1.1289      1.00000
    382       1.1457      1.00000
    383       1.1700      1.00000
    384       1.2003      1.00000
    385       1.2081      1.00000
    386       1.2270      1.00000
    387       1.2604      1.00000
    388       1.2698      1.00000
    389       1.2973      1.00000
    390       1.3250      1.00000
    391       1.3287      1.00000
    392       1.3376      1.00000
    393       1.3513      1.00000
    394       1.3732      1.00000
    395       1.3776      1.00000
    396       1.3993      1.00000
    397       1.4014      1.00000
    398       1.4100      1.00000
    399       1.4241      1.00000
    400       1.4349      1.00000
    401       1.4529      1.00000
    402       1.4619      1.00000
    403       1.4771      1.00000
    404       1.5047      1.00000
    405       1.5201      1.00000
    406       1.5434      1.00000
    407       1.5863      1.00000
    408       1.6282      1.00000
    409       1.6446      1.00000
    410       1.6745      1.00000
    411       1.6997      1.00000
    412       1.7049      1.00000
    413       1.8020      1.00000
    414       1.8698      1.00000
    415       1.9256      1.00000
    416       1.9465      1.00000
    417       1.9626      1.00000
    418       1.9882      1.00000
    419       2.0032      1.00000
    420       2.0200      1.00000
    421       2.0323      1.00000
    422       2.0330      1.00000
    423       2.1207      1.00000
    424       2.1334      1.00000
    425       2.1669      1.00000
    426       2.2010      1.00000
    427       4.7107      0.00000
    428       6.0142      0.00000
    429       6.3525      0.00000
    430       6.4645      0.00000
    431       6.7594      0.00000
    432       6.8707      0.00000
    433       6.9031      0.00000
    434       6.9335      0.00000
    435       6.9416      0.00000
    436       6.9535      0.00000
    437       6.9599      0.00000
    438       6.9697      0.00000
    439       6.9820      0.00000
    440       7.0320      0.00000
    441       7.0510      0.00000
    442       7.0717      0.00000
    443       7.0867      0.00000
    444       7.1012      0.00000
    445       7.1064      0.00000
    446       7.1243      0.00000
    447       7.1269      0.00000
    448       7.1390      0.00000
    449       7.1544      0.00000
    450       7.1687      0.00000
    451       7.1810      0.00000
    452       7.1923      0.00000
    453       7.2158      0.00000
    454       7.2245      0.00000
    455       7.2528      0.00000
    456       7.2603      0.00000
    457       7.2691      0.00000
    458       7.2859      0.00000
    459       7.2951      0.00000
    460       7.3060      0.00000
    461       7.3300      0.00000
    462       7.3470      0.00000
    463       7.3545      0.00000
    464       7.3838      0.00000
    465       7.4024      0.00000
    466       7.4229      0.00000
    467       7.4270      0.00000
    468       7.4443      0.00000
    469       7.4553      0.00000
    470       7.4768      0.00000
    471       7.4818      0.00000
    472       7.4881      0.00000
    473       7.5220      0.00000
    474       7.5278      0.00000
    475       7.5368      0.00000
    476       7.5577      0.00000
    477       7.5773      0.00000
    478       7.5824      0.00000
    479       7.6047      0.00000
    480       7.6119      0.00000
    481       7.6364      0.00000
    482       7.6526      0.00000
    483       7.6709      0.00000
    484       7.6875      0.00000
    485       7.7015      0.00000
    486       7.7113      0.00000
    487       7.7262      0.00000
    488       7.7828      0.00000
    489       7.8021      0.00000
    490       7.8380      0.00000
    491       7.8706      0.00000
    492       7.8724      0.00000
    493       7.8803      0.00000
    494       7.9248      0.00000
    495       7.9296      0.00000
    496       7.9537      0.00000
    497       7.9684      0.00000
    498       7.9792      0.00000
    499       8.0100      0.00000
    500       8.0196      0.00000
    501       8.0281      0.00000
    502       8.0416      0.00000
    503       8.0691      0.00000
    504       8.1100      0.00000
    505       8.1864      0.00000
    506       8.2200      0.00000
    507       8.2442      0.00000
    508       8.2850      0.00000
    509       8.3019      0.00000
    510       8.3105      0.00000
    511       8.3356      0.00000
    512       8.3607      0.00000
    513       8.3792      0.00000
    514       8.4014      0.00000
    515       8.4234      0.00000
    516       8.4306      0.00000
    517       8.4460      0.00000
    518       8.4691      0.00000
    519       8.4852      0.00000
    520       8.4874      0.00000
    521       8.5501      0.00000
    522       8.5842      0.00000
    523       8.5972      0.00000
    524       8.6227      0.00000
    525       8.6461      0.00000
    526       8.7227      0.00000
    527       8.7470      0.00000
    528       8.8218      0.00000
    529       8.8449      0.00000
    530       8.8591      0.00000
    531       8.9016      0.00000
    532       8.9467      0.00000
    533       8.9972      0.00000
    534       9.0326      0.00000
    535       9.0462      0.00000
    536       9.1009      0.00000
    537       9.1422      0.00000
    538       9.1876      0.00000
    539       9.2004      0.00000
    540       9.2125      0.00000
    541       9.2377      0.00000
    542       9.2646      0.00000
    543       9.2796      0.00000
    544       9.3520      0.00000
    545       9.3840      0.00000
    546       9.4799      0.00000
    547       9.5230      0.00000
    548       9.6803      0.00000
    549       9.7107      0.00000
    550       9.7833      0.00000
    551       9.7911      0.00000
    552       9.8360      0.00000
    553       9.8505      0.00000
    554       9.8788      0.00000
    555       9.8943      0.00000
    556       9.9081      0.00000
    557       9.9275      0.00000
    558       9.9512      0.00000
    559       9.9697      0.00000
    560      10.0135      0.00000
    561      10.0579      0.00000
    562      10.0752      0.00000
    563      10.0795      0.00000
    564      10.1271      0.00000
    565      10.1464      0.00000
    566      10.1912      0.00000
    567      10.2037      0.00000
    568      10.2471      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.846 -19.103   0.016   0.004   0.001  -0.020  -0.004  -0.001
-19.103   7.082   0.009   0.001   0.001   0.001   0.000   0.000
  0.016   0.009 -23.076   0.041   0.000   7.488  -0.030  -0.000
  0.004   0.001   0.041 -23.118  -0.002  -0.030   7.519   0.002
  0.001   0.001   0.000  -0.002 -23.124  -0.000   0.002   7.523
 -0.020   0.001   7.488  -0.030  -0.000   6.421   0.012   0.000
 -0.004   0.000  -0.030   7.519   0.002   0.012   6.406  -0.000
 -0.001   0.000  -0.000   0.002   7.523   0.000  -0.000   6.401
 -0.000   0.000   0.001   0.000   0.008  -0.000  -0.000  -0.008
  0.020   0.018   0.021   0.013   0.000  -0.008  -0.011  -0.000
 -0.004  -0.006  -0.016  -0.002  -0.001   0.009   0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.006  -0.000  -0.001   0.000
 -0.013  -0.008  -0.032  -0.014   0.002   0.018   0.004  -0.001
 -0.000   0.000   0.001   0.000   0.011  -0.001  -0.000  -0.011
  0.025   0.022   0.026   0.017   0.000  -0.010  -0.014  -0.000
 -0.005  -0.008  -0.019  -0.002  -0.001   0.011  -0.000   0.001
 -0.002  -0.001   0.000   0.001  -0.007  -0.000  -0.001   0.000
 -0.016  -0.009  -0.040  -0.016   0.002   0.022   0.005  -0.002
 pseudopotential strength for first ion, spin component:           2
 -4.846 -19.102   0.016   0.004   0.001  -0.021  -0.004  -0.001
-19.102   7.081   0.009   0.000   0.001   0.001   0.000   0.000
  0.016   0.009 -23.074   0.042   0.000   7.487  -0.030  -0.000
  0.004   0.000   0.042 -23.117  -0.002  -0.030   7.518   0.001
  0.001   0.001   0.000  -0.002 -23.123  -0.000   0.001   7.523
 -0.021   0.001   7.487  -0.030  -0.000   6.421   0.012   0.000
 -0.004   0.000  -0.030   7.518   0.001   0.012   6.406  -0.000
 -0.001   0.000  -0.000   0.001   7.523   0.000  -0.000   6.401
  0.000   0.000   0.001   0.000   0.008  -0.001  -0.000  -0.008
  0.020   0.018   0.021   0.013   0.000  -0.009  -0.011  -0.000
 -0.004  -0.006  -0.016  -0.002  -0.001   0.009   0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.006  -0.000  -0.001   0.000
 -0.013  -0.008  -0.033  -0.014   0.002   0.018   0.004  -0.001
  0.000   0.000   0.001   0.000   0.011  -0.001  -0.000  -0.011
  0.026   0.021   0.026   0.017   0.000  -0.011  -0.014  -0.000
 -0.005  -0.007  -0.020  -0.003  -0.001   0.011   0.000   0.001
 -0.001  -0.001   0.000   0.001  -0.007  -0.000  -0.001   0.000
 -0.017  -0.009  -0.040  -0.017   0.002   0.022   0.005  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001   0.000  -0.000   0.000   0.034  -0.012  -0.001  -0.028  -0.000  -0.031   0.011
 -0.135   1.567  -0.004   0.000   0.000  -0.098  -0.016  -0.007   0.000   0.483  -0.243  -0.018  -0.266   0.001  -0.300   0.161
  0.001  -0.004   1.964   0.000   0.000  -0.076   0.003   0.000  -0.002  -0.075   0.036  -0.000   0.083   0.002   0.067  -0.031
  0.000   0.000   0.000   1.963   0.000   0.003  -0.081   0.000  -0.000   0.002   0.017   0.000   0.061   0.000  -0.003  -0.015
  0.000   0.000   0.000   0.000   1.962   0.000   0.000  -0.082   0.022  -0.000   0.003   0.050  -0.002  -0.021   0.000  -0.003
 -0.001  -0.098  -0.076   0.003   0.000   0.231   0.023   0.000  -0.021  -0.444   0.175   0.001   0.398   0.015   0.283  -0.106
  0.000  -0.016   0.003  -0.081   0.000   0.023   0.196  -0.001  -0.002  -0.017   0.049   0.001   0.294   0.001   0.008  -0.032
 -0.000  -0.007   0.000   0.000  -0.082   0.000  -0.001   0.210   0.076  -0.000   0.017   0.306  -0.014  -0.056   0.000  -0.012
  0.000   0.000  -0.002  -0.000   0.022  -0.021  -0.002   0.076   3.152   0.037   0.011   0.583   0.049  -1.885  -0.028  -0.009
  0.034   0.483  -0.075   0.002  -0.000  -0.444  -0.017  -0.000   0.037   4.232  -0.577   0.009  -1.200  -0.028  -2.634   0.353
 -0.012  -0.243   0.036   0.017   0.003   0.175   0.049   0.017   0.011  -0.577   8.708   0.045   0.413  -0.009   0.349  -5.680
 -0.001  -0.018  -0.000   0.000   0.050   0.001   0.001   0.306   0.583   0.009   0.045   3.283  -0.118  -0.376  -0.006  -0.031
 -0.028  -0.266   0.083   0.061  -0.002   0.398   0.294  -0.014   0.049  -1.200   0.413  -0.118  10.356  -0.035   0.772  -0.286
 -0.000   0.001   0.002   0.000  -0.021   0.015   0.001  -0.056  -1.885  -0.028  -0.009  -0.376  -0.035   1.132   0.020   0.007
 -0.031  -0.300   0.067  -0.003   0.000   0.283   0.008   0.000  -0.028  -2.634   0.349  -0.006   0.772   0.020   1.666  -0.226
  0.011   0.161  -0.031  -0.015  -0.003  -0.106  -0.032  -0.012  -0.009   0.353  -5.680  -0.031  -0.286   0.007  -0.226   3.748
  0.001   0.012   0.000  -0.001  -0.046  -0.000  -0.000  -0.205  -0.377  -0.006  -0.030  -2.084   0.082   0.246   0.004   0.021
  0.024   0.167  -0.070  -0.054   0.002  -0.249  -0.203   0.010  -0.035   0.769  -0.288   0.082  -6.865   0.025  -0.513   0.204
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.001   0.001  -0.003  -0.001  -0.002   0.001
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.002  -0.002   0.001
  0.000   0.004  -0.000  -0.000  -0.000  -0.002  -0.001  -0.000   0.004   0.007  -0.003   0.001  -0.007  -0.002  -0.004   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.003   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.001  -0.004  -0.007   0.002  -0.001   0.005   0.002   0.003  -0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.001  -0.001   0.002   0.001   0.001  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.002   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.319   1.691  10.243
    2        2.253   6.325   1.786  10.365
    3        2.260   6.334   1.817  10.411
    4        2.228   6.316   1.612  10.156
    5        2.227   6.313   1.607  10.146
    6        2.234   6.323   1.713  10.270
    7        2.230   6.320   1.622  10.172
    8        2.230   6.320   1.620  10.169
    9        2.249   6.320   1.753  10.322
   10        2.236   6.311   1.683  10.230
   11        2.226   6.295   1.648  10.169
   12        2.231   6.321   1.637  10.189
   13        2.230   6.318   1.620  10.168
   14        2.229   6.318   1.618  10.165
   15        2.230   6.321   1.629  10.180
   16        2.228   6.316   1.615  10.159
   17        2.230   6.318   1.619  10.167
   18        2.233   6.328   1.661  10.223
   19        2.230   6.321   1.636  10.186
   20        2.230   6.319   1.621  10.170
   21        2.234   6.328   1.633  10.196
   22        2.229   6.317   1.622  10.168
   23        2.230   6.319   1.617  10.165
   24        2.234   6.328   1.652  10.213
   25        2.229   6.319   1.615  10.163
   26        2.226   6.311   1.611  10.148
   27        2.248   6.323   1.768  10.339
   28        2.231   6.324   1.633  10.189
   29        2.231   6.324   1.628  10.183
   30        2.226   6.296   1.645  10.167
   31        2.229   6.318   1.617  10.165
   32        2.228   6.314   1.612  10.154
   33        2.231   6.314   1.643  10.189
   34        2.230   6.321   1.622  10.174
   35        2.232   6.325   1.636  10.193
   36        1.587   3.529   0.000   5.116
   37        1.579   3.521   0.000   5.099
   38        1.574   3.531   0.000   5.104
   39        1.576   3.554   0.000   5.129
   40        1.576   3.550   0.000   5.126
   41        1.577   3.551   0.000   5.128
   42        1.575   3.547   0.000   5.122
   43        1.577   3.553   0.000   5.130
   44        1.577   3.549   0.000   5.126
   45        1.617   3.338   0.000   4.954
   46        1.594   3.490   0.000   5.084
   47        1.585   3.561   0.000   5.145
   48        1.574   3.548   0.000   5.123
   49        1.575   3.551   0.000   5.126
   50        1.575   3.545   0.000   5.120
   51        1.577   3.557   0.000   5.135
   52        1.575   3.552   0.000   5.128
   53        1.575   3.546   0.000   5.121
   54        1.589   3.530   0.000   5.119
   55        1.577   3.558   0.000   5.134
   56        1.577   3.559   0.000   5.137
   57        1.574   3.522   0.000   5.096
   58        1.577   3.553   0.000   5.130
   59        1.575   3.543   0.000   5.119
   60        1.577   3.535   0.000   5.112
   61        1.575   3.546   0.000   5.122
   62        1.576   3.554   0.000   5.131
   63        1.619   3.325   0.000   4.944
   64        1.575   3.549   0.000   5.124
   65        1.574   3.543   0.000   5.117
   66        1.585   3.570   0.000   5.156
   67        1.576   3.551   0.000   5.127
   68        1.576   3.554   0.000   5.131
   69        1.597   3.495   0.000   5.093
   70        1.577   3.559   0.000   5.136
   71        1.574   3.547   0.000   5.122
   72        1.576   3.547   0.000   5.123
   73        1.577   3.551   0.000   5.128
   74        1.577   3.558   0.000   5.134
   75        1.575   3.544   0.000   5.119
   76        1.576   3.549   0.000   5.125
   77        1.577   3.554   0.000   5.130
   78        1.577   3.555   0.000   5.132
   79        1.576   3.549   0.000   5.125
   80        1.576   3.552   0.000   5.129
   81        1.580   3.559   0.000   5.139
   82        1.576   3.552   0.000   5.128
   83        1.578   3.561   0.000   5.139
   84        1.576   3.551   0.000   5.127
   85        1.576   3.550   0.000   5.126
   86        1.575   3.546   0.000   5.122
   87        1.578   3.553   0.000   5.131
   88        1.576   3.548   0.000   5.124
   89        1.576   3.547   0.000   5.123
   90        1.577   3.553   0.000   5.130
   91        1.576   3.551   0.000   5.127
   92        1.576   3.551   0.000   5.127
   93        1.576   3.555   0.000   5.131
   94        1.576   3.543   0.000   5.119
   95        1.577   3.550   0.000   5.126
   96        1.577   3.552   0.000   5.129
   97        1.576   3.557   0.000   5.133
   98        1.575   3.546   0.000   5.120
   99        1.581   3.546   0.000   5.126
  100        1.579   3.551   0.000   5.129
  101        1.575   3.545   0.000   5.119
  102        1.578   3.562   0.000   5.140
  103        1.577   3.545   0.000   5.122
  104        1.576   3.551   0.000   5.127
  105        1.578   3.564   0.000   5.142
  106        1.577   3.550   0.000   5.127
  107        1.577   3.554   0.000   5.131
--------------------------------------------------
tot        191.802 476.175  57.763 725.740



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.003
    2       -0.000   0.000  -0.000  -0.000
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.004  -0.004
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.001   0.003   0.004
   28       -0.000   0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000   0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.014   0.000   0.014
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.005   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.020   0.000   0.020
   46        0.001   0.015   0.000   0.016
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.023   0.000  -0.024
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.006   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.022   0.000  -0.022
   64        0.000   0.000   0.000   0.000
   65        0.000   0.009   0.000   0.009
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000   0.000   0.000   0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.002
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000  -0.000   0.000  -0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.002   0.000   0.003
 
    CHARGE:  cpu time    0.1179: real time    0.1179
    FORLOC:  cpu time    0.0336: real time    0.0336
    FORHF :  cpu time  116.1240: real time  119.9251
    FORNL :  cpu time    0.7648: real time    0.8011
    STRESS:  cpu time    2.4552: real time    2.4562
    FORCOR:  cpu time    0.3494: real time    0.3494
    FORHAR:  cpu time    0.0456: real time    0.0458
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21501.97287-21481.79210-14978.21711   166.59346   441.22515   418.84821
  Hartree  7260.01046  7272.64001 11508.40926    63.72914   255.59731   257.89664
  E(xc)   -3310.74541 -3310.61188 -3309.61670     0.31557     0.43833     0.32817
  Local     -45.56492   -74.09611-10758.41253  -208.77209  -684.95775  -666.40343
  n-local -1036.94213 -1038.06591 -1034.57815    -1.96717    -4.87365    -2.41551
  augment  2307.88933  2307.68822  2302.77072    -1.45622     1.09913     0.25229
  Kinetic 15837.46517 15828.77127 15782.79628   -18.28568    -5.49289    -5.21819
  Fock    -2681.35360 -2681.36476 -2680.51434    -0.39603    -2.14176    -1.13271
  -------------------------------------------------------------------------------------
  Total      -1.97074    -7.58804     1.88066    -0.23903     0.89387     2.15546
  in kB      -2.57160    -9.90155     2.45406    -0.31190     1.16640     2.81264
  external pressure =       -3.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.249E+02 0.106E+03 0.136E+02   0.250E+02 -.107E+03 -.142E+02   -.110E+00 -.226E+01 -.497E+00   -.276E-01 0.196E-01 0.609E-02
   -.279E+01 -.203E+03 0.382E+02   0.276E+01 0.200E+03 -.392E+02   -.373E+00 -.222E+01 -.101E+01   -.251E-01 -.129E-01 0.205E-02
   0.205E+03 -.111E+02 -.113E+02   -.203E+03 0.116E+02 0.125E+02   0.227E+01 0.865E-01 0.174E+01   0.193E-01 0.121E-02 0.259E-02
   0.282E+02 0.337E+02 0.101E+02   -.287E+02 -.338E+02 -.100E+02   0.110E+00 -.217E+00 0.178E+00   0.143E-01 0.564E-02 0.244E-02
   0.423E+02 -.429E+02 -.100E+02   -.423E+02 0.425E+02 0.100E+02   0.215E+00 -.319E+00 -.170E+00   0.564E-02 -.800E-02 0.909E-03
   -.755E+02 0.338E+01 0.110E+02   0.760E+02 -.331E+01 -.115E+02   0.288E+01 -.160E+00 0.669E+00   0.150E-01 0.611E-02 0.210E-02
   -.729E+01 0.156E+02 0.523E+01   0.766E+01 -.158E+02 -.530E+01   0.412E+00 -.282E+00 0.139E+00   0.140E-01 0.457E-02 -.127E-02
   -.509E+02 -.188E+02 -.310E+01   0.505E+02 0.188E+02 0.304E+01   -.107E+00 0.936E-01 -.148E+00   0.179E-01 -.632E-02 0.376E-02
   0.476E+01 0.512E+01 -.291E+03   -.520E+01 -.388E+01 0.288E+03   -.219E+00 0.111E+01 -.183E+01   -.235E-01 -.104E-01 -.136E-02
   -.183E+02 0.530E+02 -.148E+03   0.183E+02 -.550E+02 0.150E+03   -.224E+00 -.193E+01 0.987E+00   -.308E-01 0.705E-02 -.510E-02
   0.497E+01 -.880E+02 -.268E+02   -.491E+01 0.847E+02 0.254E+02   0.308E+00 -.209E+01 -.256E-01   -.202E-01 0.102E-02 0.608E-02
   0.666E+02 -.218E+02 -.316E+02   -.664E+02 0.221E+02 0.319E+02   0.257E+00 0.398E+00 0.488E+00   0.133E-01 -.798E-02 0.181E-02
   0.483E+02 0.242E+02 -.613E+02   -.488E+02 -.245E+02 0.610E+02   -.260E+00 0.375E+00 -.532E+00   0.161E-01 0.105E-01 -.292E-02
   0.291E+02 -.752E+00 -.266E+02   -.289E+02 0.673E+00 0.268E+02   0.153E+00 0.904E-01 -.262E+00   0.561E-02 0.807E-03 0.158E-02
   -.502E+02 -.221E+02 -.322E+02   0.500E+02 0.223E+02 0.325E+02   0.352E+00 -.128E+00 0.331E+00   0.156E-01 -.208E-02 0.559E-02
   -.189E+02 0.230E+02 -.353E+02   0.192E+02 -.230E+02 0.354E+02   0.269E+00 -.912E-01 -.164E+00   0.148E-01 0.100E-01 0.406E-02
   -.175E+02 -.189E+01 -.181E+02   0.176E+02 0.173E+01 0.183E+02   0.436E+00 -.122E+00 -.341E-01   0.130E-01 -.917E-02 0.371E-02
   0.182E+02 -.278E+02 0.147E+02   -.170E+02 0.272E+02 -.145E+02   0.820E+00 -.742E+00 0.427E+00   -.136E-01 -.904E-02 -.195E-02
   -.157E+02 0.184E+02 -.354E+01   0.155E+02 -.175E+02 0.399E+01   -.106E+01 0.341E+00 0.160E+00   -.219E-01 0.755E-02 -.120E-01
   0.183E+02 -.137E+01 -.226E+02   -.184E+02 0.120E+01 0.224E+02   0.151E+00 -.373E+00 -.260E+00   -.128E-01 -.540E-02 -.449E-02
   0.184E+02 -.224E+02 0.136E+02   -.183E+02 0.222E+02 -.138E+02   0.448E-02 -.367E+00 0.142E-01   0.221E-01 -.233E-02 -.135E-02
   0.160E+02 0.144E+02 0.267E+02   -.163E+02 -.141E+02 -.264E+02   0.201E+00 -.118E+00 0.590E+00   0.301E-01 0.423E-02 -.253E-02
   0.763E+01 -.102E+02 0.359E+01   -.767E+01 0.983E+01 -.352E+01   0.215E+00 -.374E+00 0.315E-01   0.238E-01 -.185E-02 0.499E-04
   -.269E+02 0.310E+00 -.121E+02   0.259E+02 -.188E+00 0.112E+02   -.561E+00 0.861E+00 -.307E+00   -.772E-02 0.876E-03 -.663E-02
   0.262E+01 0.356E+01 -.911E+01   -.217E+01 -.357E+01 0.910E+01   0.412E+00 -.941E-01 0.902E-02   -.101E-01 0.784E-02 -.104E-01
   -.309E+02 -.707E+01 -.317E+02   0.309E+02 0.728E+01 0.314E+02   -.155E+00 0.306E+00 -.308E+00   -.365E-02 -.778E-02 -.332E-02
   -.224E+02 -.111E+02 0.302E+03   0.222E+02 0.113E+02 -.298E+03   -.230E+01 0.866E-01 0.136E+01   -.263E-01 -.547E-03 -.593E-03
   -.531E+01 0.462E+02 0.273E+02   0.525E+01 -.465E+02 -.278E+02   -.158E+00 -.304E+00 -.352E+00   -.201E-01 0.358E-02 0.410E-02
   0.121E+02 -.323E+02 0.427E+02   -.118E+02 0.330E+02 -.429E+02   0.127E+00 0.115E+00 -.150E+00   -.166E-01 -.834E-02 -.207E-02
   0.125E+03 0.269E+02 0.447E+02   -.122E+03 -.263E+02 -.435E+02   0.186E+01 0.610E+00 0.426E+00   0.259E-01 0.398E-02 0.112E-02
   0.436E+01 0.203E+02 0.399E+01   -.441E+01 -.206E+02 -.383E+01   0.103E+00 0.842E-01 -.298E+00   0.256E-01 0.140E-02 -.450E-02
   0.115E+02 -.159E+02 0.146E+02   -.116E+02 0.162E+02 -.147E+02   0.185E+00 0.157E-01 0.305E-01   0.227E-01 -.558E-02 -.413E-02
   -.777E+02 -.320E+00 0.130E+03   0.798E+02 0.285E+00 -.132E+03   0.110E+01 0.998E-01 -.126E+01   -.104E-01 0.814E-02 -.545E-03
   -.970E+01 0.128E+02 0.323E+02   0.977E+01 -.132E+02 -.322E+02   0.286E+00 -.306E+00 0.303E+00   -.408E-02 0.560E-03 0.305E-02
   -.325E+02 -.377E+02 0.513E+02   0.322E+02 0.381E+02 -.506E+02   0.884E-01 0.168E+00 0.128E+00   -.515E-02 -.534E-02 -.830E-02
   0.194E+02 0.195E+02 -.122E+03   -.213E+02 -.197E+02 0.124E+03   0.181E+01 -.165E+00 -.223E+01   -.182E-01 -.221E-02 -.122E-01
   -.741E+01 0.935E+02 0.891E+02   0.781E+01 -.102E+03 -.963E+02   -.372E+00 0.784E+01 0.612E+01   -.150E-01 0.103E-01 0.124E-01
   -.853E+01 -.395E+02 0.618E+02   0.100E+02 0.376E+02 -.692E+02   -.141E+01 0.159E+01 0.657E+01   -.122E-01 -.119E-01 0.104E-02
   0.506E+02 -.220E+02 0.656E+02   -.515E+02 0.239E+02 -.734E+02   0.868E+00 -.155E+01 0.673E+01   0.916E-02 0.109E-02 0.362E-02
   0.291E+02 0.273E+01 0.800E+02   -.305E+02 -.152E+01 -.861E+02   0.132E+01 -.972E+00 0.523E+01   0.338E-02 0.601E-02 0.510E-02
   0.307E+02 -.115E+02 0.907E+02   -.316E+02 0.120E+02 -.985E+02   0.893E+00 -.594E+00 0.677E+01   0.865E-03 -.405E-02 0.277E-02
   -.158E+02 0.477E+01 0.751E+02   0.139E+02 -.532E+01 -.823E+02   0.182E+01 0.498E+00 0.635E+01   0.431E-02 0.123E-02 0.238E-02
   -.194E-01 0.119E+02 0.859E+02   -.109E+01 -.126E+02 -.925E+02   0.102E+01 0.768E+00 0.566E+01   0.550E-02 0.302E-02 -.129E-02
   0.209E+01 -.556E+01 0.954E+02   -.434E+01 0.527E+01 -.103E+03   0.207E+01 0.287E+00 0.680E+01   0.550E-02 -.406E-02 -.220E-03
   0.148E+03 0.931E+02 -.181E+01   -.182E+03 -.133E+03 -.668E+01   0.298E+02 0.347E+02 0.754E+01   -.120E-01 -.600E-03 0.588E-02
   -.179E+02 0.266E+03 -.164E+03   0.174E+02 -.284E+03 0.177E+03   0.493E+00 0.156E+02 -.109E+02   -.227E-01 0.119E-01 -.232E-02
   0.806E+01 0.525E+02 -.659E+02   -.930E+01 -.623E+02 0.709E+02   0.114E+01 0.889E+01 -.459E+01   -.156E-01 0.311E-02 0.467E-02
   0.689E+02 -.216E+02 -.132E+03   -.713E+02 0.204E+02 0.141E+03   0.198E+01 0.896E+00 -.776E+01   0.115E-01 -.707E-02 0.532E-02
   0.934E+02 0.469E+02 -.109E+03   -.973E+02 -.473E+02 0.115E+03   0.347E+01 0.174E+00 -.533E+01   0.114E-01 0.668E-02 0.502E-03
   -.915E+01 0.755E+01 -.983E+02   0.112E+02 -.848E+01 0.105E+03   -.193E+01 0.969E+00 -.593E+01   0.803E-02 0.161E-02 -.459E-02
   -.185E+02 -.281E+02 -.113E+03   0.165E+02 0.292E+02 0.121E+03   0.181E+01 -.954E+00 -.714E+01   0.118E-01 -.145E-02 -.245E-02
   -.398E+02 0.265E+02 -.971E+02   0.407E+02 -.270E+02 0.104E+03   -.827E+00 0.270E+00 -.564E+01   0.102E-01 0.263E-02 0.115E-02
   -.113E+02 0.385E+01 -.102E+03   0.115E+02 -.449E+01 0.110E+03   -.206E+00 0.537E+00 -.655E+01   0.846E-02 -.569E-02 0.343E-02
   0.685E+01 -.182E+02 0.133E+03   -.993E+01 0.203E+02 -.137E+03   0.261E+01 -.205E+01 0.375E+01   -.152E-01 0.981E-02 0.406E-02
   -.402E+01 0.283E+02 -.710E+02   0.407E+01 -.278E+02 0.779E+02   -.213E+00 -.534E+00 -.604E+01   -.119E-01 0.897E-02 0.704E-02
   -.680E+01 -.591E+02 -.722E+02   0.750E+01 0.613E+02 0.806E+02   -.558E+00 -.207E+01 -.728E+01   -.103E-01 -.223E-02 -.133E-02
   0.532E+02 -.284E+01 -.827E+02   -.529E+02 0.298E+01 0.923E+02   -.294E+00 -.150E+00 -.839E+01   0.893E-02 0.837E-04 0.316E-02
   0.127E+02 0.151E+02 -.937E+02   -.128E+02 -.151E+02 0.102E+03   0.118E+00 0.304E-01 -.690E+01   0.575E-02 0.909E-03 -.164E-02
   0.525E+01 -.141E+02 -.869E+02   -.454E+01 0.141E+02 0.940E+02   -.671E+00 -.113E+00 -.628E+01   0.585E-02 -.256E-02 -.235E-02
   -.625E+02 0.312E+01 -.749E+02   0.683E+02 -.307E+01 0.813E+02   -.496E+01 -.933E-01 -.553E+01   0.671E-02 0.540E-02 -.437E-03
   -.123E+02 -.430E+01 -.981E+02   0.132E+02 0.542E+01 0.106E+03   -.821E+00 -.101E+01 -.674E+01   0.689E-02 0.174E-02 0.396E-03
   -.925E+01 0.203E+01 -.814E+02   0.944E+01 -.322E+01 0.882E+02   -.260E+00 0.103E+01 -.594E+01   0.804E-02 -.590E-02 -.228E-02
   -.797E+02 -.185E+03 0.191E+01   0.110E+03 0.228E+03 0.566E+01   -.267E+02 -.383E+02 -.669E+01   -.120E-01 -.250E-02 0.592E-02
   0.135E+02 0.155E+02 0.119E+03   -.137E+02 -.131E+02 -.127E+03   0.209E+00 -.218E+01 0.727E+01   -.629E-02 0.101E-01 0.188E-02
   0.306E+02 -.505E+02 0.126E+03   -.309E+02 0.518E+02 -.135E+03   0.387E-01 -.116E+01 0.746E+01   -.173E-02 -.958E-02 0.165E-03
   -.527E+02 -.142E+02 0.644E+02   0.628E+02 0.160E+02 -.684E+02   -.876E+01 -.172E+01 0.352E+01   0.123E-01 0.410E-02 0.125E-02
   -.768E+00 0.247E+02 0.111E+03   0.158E+01 -.261E+02 -.120E+03   -.780E+00 0.123E+01 0.700E+01   0.107E-01 0.304E-02 -.489E-03
   0.324E+01 -.263E+02 0.916E+02   -.294E+01 0.282E+02 -.981E+02   -.286E+00 -.178E+01 0.556E+01   0.109E-01 -.881E-03 0.792E-02
   -.288E+03 0.425E+02 0.175E+03   0.308E+03 -.455E+02 -.187E+03   -.172E+02 0.276E+01 0.107E+02   -.471E-02 -.297E-02 0.326E-02
   -.257E+02 0.146E+02 0.103E+03   0.266E+02 -.131E+02 -.110E+03   -.719E+00 -.142E+01 0.576E+01   -.346E-02 0.706E-02 0.251E-02
   -.330E+02 -.100E+03 0.125E+03   0.319E+02 0.105E+03 -.132E+03   0.957E+00 -.432E+01 0.623E+01   -.817E-02 -.422E-03 -.565E-02
   0.559E+01 -.409E+02 0.151E+03   -.579E+01 0.414E+02 -.159E+03   0.308E+00 -.460E+00 0.713E+01   -.139E-01 -.449E-02 -.642E-02
   -.178E+02 0.446E+02 0.158E+03   0.192E+02 -.456E+02 -.166E+03   -.111E+01 0.971E+00 0.698E+01   -.176E-01 0.640E-02 -.296E-03
   0.872E+01 0.871E+00 0.110E+03   -.944E+01 -.111E+01 -.117E+03   0.678E+00 0.245E+00 0.636E+01   -.117E-01 0.143E-02 0.172E-02
   0.288E+02 -.281E+02 0.125E+03   -.299E+02 0.292E+02 -.133E+03   0.884E+00 -.799E+00 0.667E+01   0.144E-01 0.353E-02 0.254E-02
   0.254E+02 0.175E+01 0.961E+02   -.263E+02 -.336E+00 -.102E+03   0.639E+00 -.115E+01 0.510E+01   0.174E-01 0.109E-02 0.803E-04
   0.905E+01 -.316E+01 0.108E+03   -.953E+01 0.328E+01 -.115E+03   0.379E+00 0.419E-02 0.597E+01   0.150E-01 0.165E-02 -.161E-03
   -.255E+02 -.384E+02 0.148E+03   0.258E+02 0.402E+02 -.156E+03   -.343E+00 -.128E+01 0.717E+01   -.626E-03 0.240E-02 -.508E-02
   0.496E+01 0.336E+02 0.130E+03   -.675E+01 -.343E+02 -.137E+03   0.156E+01 0.377E+00 0.613E+01   -.742E-03 -.306E-02 -.485E-02
   -.232E+02 0.648E+01 0.110E+03   0.251E+02 -.707E+01 -.118E+03   -.183E+01 0.210E+00 0.659E+01   0.390E-02 -.385E-02 0.113E-02
   -.268E+02 -.465E+01 -.119E+03   0.286E+02 0.485E+01 0.131E+03   -.165E+01 -.528E-01 -.108E+02   -.957E-02 -.261E-03 -.191E-01
   -.811E+01 0.126E+02 -.940E+02   0.927E+01 -.130E+02 0.100E+03   -.104E+01 0.450E+00 -.544E+01   -.808E-02 0.559E-03 -.528E-02
   0.134E+02 0.179E+02 -.948E+02   -.141E+02 -.207E+02 0.101E+03   0.667E+00 0.223E+01 -.566E+01   -.707E-02 -.166E-02 -.388E-02
   0.297E+02 0.608E+01 -.898E+02   -.309E+02 -.721E+01 0.978E+02   0.106E+01 0.957E+00 -.705E+01   0.134E-01 0.169E-02 -.242E-02
   0.186E+02 0.185E+02 -.857E+02   -.201E+02 -.193E+02 0.918E+02   0.131E+01 0.686E+00 -.540E+01   0.121E-01 -.392E-02 -.207E-02
   -.183E+02 0.108E+02 -.963E+02   0.205E+02 -.124E+02 0.104E+03   -.204E+01 0.119E+01 -.669E+01   0.155E-01 -.643E-02 -.629E-03
   -.324E+01 -.169E+02 -.661E+02   0.322E+01 0.185E+02 0.711E+02   0.137E-01 -.127E+01 -.436E+01   -.149E-02 0.410E-02 -.832E-02
   -.101E+02 -.119E+01 -.118E+03   0.105E+02 0.178E+01 0.126E+03   -.436E+00 -.331E+00 -.753E+01   -.877E-03 -.748E-04 -.465E-02
   0.138E+02 -.130E+02 -.107E+03   -.162E+02 0.146E+02 0.115E+03   0.227E+01 -.157E+01 -.652E+01   -.821E-02 0.172E-03 -.216E-02
   0.363E+02 -.203E+02 -.166E+03   -.370E+02 0.212E+02 0.175E+03   0.337E+00 -.966E+00 -.798E+01   -.701E-02 -.175E-02 -.376E-02
   0.288E+02 0.239E+02 -.145E+03   -.298E+02 -.244E+02 0.152E+03   0.105E+01 0.557E+00 -.635E+01   -.695E-02 0.797E-03 -.859E-02
   0.138E+02 -.202E+02 -.109E+03   -.132E+02 0.211E+02 0.115E+03   -.503E+00 -.644E+00 -.569E+01   -.600E-02 -.876E-03 0.164E-02
   -.581E+01 -.354E+01 -.105E+03   0.704E+01 0.309E+01 0.112E+03   -.108E+01 0.389E+00 -.598E+01   0.769E-02 -.202E-02 -.146E-02
   0.529E+01 -.370E+01 -.129E+03   -.555E+01 0.472E+01 0.138E+03   0.244E+00 -.958E+00 -.806E+01   0.133E-01 0.585E-02 -.271E-02
   -.989E+01 0.348E+01 -.112E+03   0.111E+02 -.357E+01 0.120E+03   -.923E+00 0.969E-01 -.693E+01   0.152E-01 -.339E-02 -.132E-02
   -.485E+02 0.220E+02 -.160E+03   0.495E+02 -.247E+02 0.168E+03   -.584E+00 0.250E+01 -.671E+01   -.811E-03 -.408E-02 0.389E-02
   -.291E+02 -.108E+02 -.125E+03   0.295E+02 0.132E+02 0.131E+03   -.515E+00 -.213E+01 -.555E+01   -.103E-01 0.232E-02 0.163E-02
   -.335E+02 -.295E+02 -.105E+03   0.346E+02 0.312E+02 0.111E+03   -.699E+00 -.136E+01 -.586E+01   0.255E-02 -.633E-02 0.349E-02
   -.624E+01 0.285E+02 0.137E+03   0.664E+01 -.308E+02 -.152E+03   -.297E+00 0.211E+01 0.133E+02   -.103E-01 -.272E-02 0.679E-02
   0.958E+01 -.693E+01 0.473E+02   -.110E+02 0.708E+01 -.511E+02   0.113E+01 -.793E-01 0.337E+01   -.127E-01 -.452E-03 -.739E-02
   0.560E+01 -.144E+02 0.802E+02   -.571E+01 0.146E+02 -.875E+02   -.160E+00 -.906E-01 0.659E+01   -.125E-01 -.521E-02 -.288E-02
   -.192E+01 -.780E+01 0.851E+02   0.332E+01 0.775E+01 -.903E+02   -.113E+01 0.366E-01 0.458E+01   0.650E-02 -.319E-02 0.191E-02
   0.160E+02 0.215E+02 0.121E+03   -.169E+02 -.229E+02 -.130E+03   0.808E+00 0.138E+01 0.841E+01   0.347E-02 0.152E-02 0.594E-02
   -.192E+00 -.137E+02 0.102E+03   0.118E+01 0.150E+02 -.110E+03   -.934E+00 -.119E+01 0.674E+01   -.476E-02 0.913E-03 0.161E-02
   -.555E+00 -.314E+02 0.805E+02   -.559E+00 0.341E+02 -.860E+02   0.893E+00 -.251E+01 0.477E+01   0.576E-02 0.301E-02 0.111E-02
   -.172E+02 0.202E+01 0.104E+03   0.184E+02 -.180E+01 -.112E+03   -.914E+00 -.239E+00 0.693E+01   0.110E-01 0.513E-02 -.130E-02
   -.987E+01 0.254E+02 0.946E+02   0.101E+02 -.279E+02 -.102E+03   -.294E+00 0.231E+01 0.607E+01   0.576E-02 -.610E-02 0.244E-02
 -----------------------------------------------------------------------------------------------
   0.264E+02 -.262E+02 0.202E+01   -.162E-12 -.366E-12 -.441E-12   -.919E+01 0.896E+01 -.182E+00   0.436E-01 0.191E-01 -.326E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02019      5.51130      2.41208         0.136596     -0.415341     -0.436851
      0.00223      9.20302      2.43591         0.303451      0.035045     -0.108632
      4.04948      1.92918      2.34599        -0.342624      0.197805     -0.164180
      3.81764      5.65470      2.40053        -0.263255      0.085239     -0.060474
      3.83157      9.43649      2.39153        -0.119870     -0.103456      0.122263
      7.70227      1.90431      2.38706        -0.025547     -0.003275     -0.056627
      7.61141      5.65982      2.42390        -0.011351      0.003231     -0.057267
      7.57428      9.45602      2.37882        -0.117653     -0.068681     -0.033823
     11.30646      0.01392      9.31105        -0.072562      0.471802      0.029759
     11.28481      3.59598      0.07499         0.179188      0.109624      0.341420
      0.04179      7.49382      0.01488        -0.127649     -0.540749     -0.244817
      3.79554      0.04025      0.02493        -0.086305      0.064123     -0.212141
      3.72180      3.82666      9.53100        -0.044215     -0.265676      0.010116
      3.79774      7.57992     -0.01412         0.093625     -0.061890      0.301635
      7.55477     -0.00066      0.01143        -0.242348      0.125292      0.025027
      7.57126      3.78560     -0.01059        -0.089114     -0.032346      0.109899
      7.59027      7.53478      0.01254        -0.128702     -0.000309      0.152430
      1.97480     11.25239      7.15804         0.042837      0.057935     -0.236639
      1.81677      3.77834      7.18486         0.359232      0.322670      0.069029
      1.92703      7.51937      7.17415        -0.123363      0.017694      0.133976
      5.66648     -0.00888      7.18780         0.076650      0.064605     -0.230206
      5.66440      3.77637      7.22680        -0.298364      0.138458     -0.102055
      5.71186      7.52481      7.20035        -0.119454      0.021030      0.020065
      9.35585      0.07317      7.12863        -0.173978     -0.275202     -0.047497
      9.45297      3.78247      7.17042        -0.034608      0.125200     -0.055011
      9.46221      7.60000      7.18475         0.105789     -0.017530     -0.029604
      1.75291      1.87655      4.91447         0.436621      0.140586      0.358712
      1.91644      5.64780      4.77372         0.097972     -0.114271     -0.025770
      1.92718      9.40934      4.76470         0.194328      0.291819     -0.077851
      5.69626      1.92860      4.81310         0.231704     -0.063293      0.021228
      5.69272      5.67269      4.77824         0.057687     -0.114841      0.216179
      5.72074      9.43706      4.81176        -0.207730      0.151848     -0.021276
      9.50429      1.92979      4.70783         0.361895     -0.059908     -0.172207
      9.49402      5.69098      4.82545        -0.170848     -0.047557     -0.082480
      9.46910      9.47411      4.78049        -0.086522      0.084281      0.319787
     11.22533      1.80679      0.05497         0.107966     -0.445588      0.053895
      0.03241      5.71845      0.40761        -0.048320      0.348917     -0.190624
      0.06764      9.61693      0.61221        -0.135907     -0.114823      0.169897
      3.80028      1.90532      0.37631         0.004925      0.094634     -0.063881
      3.72207      5.67812      0.40819         0.126327      0.103712     -0.100604
      3.76980      9.46384      0.43084         0.072191     -0.223319      0.018428
      7.53304      1.90540      0.39445         0.201518      0.014255      0.052191
      7.54780      5.66843      0.43750         0.058288      0.229164     -0.069185
      7.48491      9.42898      0.40662         0.138281      0.035770      0.016358
      0.52051      0.52715      2.20429         0.400699      0.523099      0.213149
      0.01000      3.79110      1.92260         0.101713      0.035192     -0.156563
     11.29173      7.49664      2.04875         0.045132      0.377725     -0.173655
      3.77102      0.04837      1.97885        -0.045786     -0.189891     -0.025622
      3.70119      3.78880      1.96855         0.063127     -0.157831     -0.004523
      3.89648      7.55543      1.98177        -0.190754      0.185233      0.024080
      7.52339      0.00607      1.95380         0.063170      0.015799      0.016373
      7.66214      3.79667      1.98399        -0.061309     -0.133682      0.008393
      7.60337      7.56883      2.00085        -0.003645     -0.047880     -0.015376
      0.01625      1.97507      4.60758        -0.098188     -0.167004      0.062257
      0.04089      5.64524      4.40347        -0.214080     -0.092928     -0.041973
      0.02563      9.45661      4.37466         0.047456     -0.177107      0.042967
      3.57467      1.91091      4.11952        -0.024839     -0.038303      0.053360
      3.80283      5.67061      4.37114         0.076918      0.086202     -0.050219
      3.81388      9.42050      4.39001        -0.048529     -0.125462     -0.095166
      7.48410      1.92065      4.41516         0.098339     -0.065449      0.044699
      7.57772      5.72520      4.39881        -0.044008     -0.052150      0.014109
      7.58998      9.40767      4.36223        -0.109753     -0.018072     -0.035919
      1.25608      1.46018      2.44641        -0.249833     -0.634323     -0.151138
      1.91604      5.70863      2.81615         0.060979     -0.089164      0.027626
      1.92479      9.42997      2.79594        -0.195864      0.018791      0.040094
      5.73216      1.98116      2.77683         0.111354     -0.152980      0.086248
      5.69901      5.60429      2.81525        -0.080273      0.061471     -0.067871
      5.69433      9.51368      2.83081        -0.017826     -0.132774     -0.107015
      9.39193      1.75088      2.86293         0.189219      0.134240      0.223215
      9.46461      5.68491      2.83570         0.015313     -0.061770      0.002890
      9.47930      9.57487      2.77967         0.001521     -0.111135     -0.023033
      1.87835     -0.03183      5.13648         0.149547      0.016295      0.280420
      1.90116      3.78952      5.18794         0.102292      0.051720      0.235934
      1.89276      7.53621      5.22243         0.038216      0.047919     -0.062310
      5.64123      0.00438      5.21125        -0.083698      0.105930     -0.157656
      5.64516      3.78016      5.19159        -0.112809      0.100151      0.008860
      5.68718      7.55059      5.23058        -0.040278      0.135754     -0.165086
      9.44735      0.00805      5.19100        -0.076606      0.353110     -0.007456
      9.40240      3.81169      5.17925        -0.009074     -0.266935      0.104515
      9.54933      7.59963      5.22415        -0.176301     -0.377475     -0.115440
      1.90935      1.85007      6.74679        -0.056120      0.152612      0.312789
      1.93191      5.65310      6.79621        -0.050755      0.150524      0.040636
      1.91919      9.43516      6.75526         0.050752     -0.288517      0.049649
      5.62034      1.90666      6.75561         0.028802     -0.035222     -0.038354
      5.63392      5.66318      6.77936         0.089765     -0.090356     -0.010726
      5.78474      9.44779      6.79941        -0.139630     -0.186174     -0.104790
      9.42064      1.90085      6.79331        -0.006353      0.180783     -0.048551
      9.48165      5.67677      6.77114        -0.086522      0.223161      0.047762
      9.33149      9.46040      6.75909         0.139361     -0.205118      0.088056
      1.92703      0.02806      9.09552        -0.322237     -0.144291      0.059964
      1.84645      3.72127      9.15862         0.188022      0.164337     -0.073995
      1.90365      7.58263      9.18260         0.032534      0.171001      0.013482
      5.65189     11.31725      9.16380         0.009469     -0.002955     -0.045868
      5.65401      3.83262      9.16981         0.039346     -0.076754      0.046918
      5.66703      7.54285      9.16511         0.216714      0.011367      0.011209
      9.39481     11.22522      9.13913         0.257698      0.065234     -0.103249
      9.44589      3.82171      9.15577        -0.268119      0.038499     -0.151801
      9.45560      7.62260      9.19513         0.302901      0.106020     -0.044305
     -0.01079     11.23245      7.49547         0.061574      0.068845      0.066079
      0.00082      3.75917      7.51098        -0.166028      0.063891      0.096141
      0.03893      7.56629      7.61446        -0.319357      0.111900      0.180852
      3.79611     11.29614      7.55801         0.119891     -0.000058     -0.012476
      3.75512      3.74090      7.59993         0.046824      0.152221      0.100327
      3.79886      7.59574      7.59878        -0.087515     -0.074601     -0.053547
      7.53005      0.12109      7.59058        -0.081299     -0.169932     -0.059160
      7.54084      3.79050      7.59807         0.124033     -0.052393      0.007963
      7.58718      7.45833      7.61824        -0.122072      0.142979     -0.070764
 -----------------------------------------------------------------------------------
    total drift:                               -0.025217      0.102967      0.038702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.74951909 eV

  energy  without entropy=    -1175.74951909  energy(sigma->0) =    -1175.74951909
 
 d Force = 0.1106030E-01[-0.238E-03, 0.224E-01]  d Energy = 0.1076074E-01 0.300E-03
 d Force = 0.4876187E+01[ 0.471E+01, 0.504E+01]  d Ewald  = 0.4876151E+01 0.356E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7888: real time    2.7940


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0379: real time    0.0497
    FEWALD:  cpu time    0.0043: real time    0.0045

 real space projection operators:
  total allocation   :      26266.48 KBytes
  max/ min on nodes  :       2199.44       2180.48

    ORTHCH:  cpu time    0.3382: real time    0.3492
     LOOP+:  cpu time  557.3995: real time  566.1042


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3263
    SETDIJ:  cpu time    2.4317: real time    2.4364
     EDDAV:  cpu time   58.5272: real time   58.9671
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1210
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4007: real time   61.8530

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6038159E+00  (-0.3192205E+01)
 number of electron     852.0000046 magnetization       0.0000000
 augmentation part      164.0365986 magnetization       0.0006887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.97949752
  -exchange      EXHF   =      2657.44802852
  -V(xc)+E(xc)   XCENC  =      3214.06952436
  PAW double counting   =    104295.53275409  -103336.51981031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.85065707
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.14570834 eV

  energy without entropy =    -1175.14570834  energy(sigma->0) =    -1175.14570834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3209
    SETDIJ:  cpu time    2.4374: real time    2.4424
     EDDAV:  cpu time   57.3274: real time   58.9033
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1231
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   60.2105: real time   61.7922

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.6809364E+00  (-0.3662308E+00)
 number of electron     852.0000050 magnetization       0.0000000
 augmentation part      164.0266506 magnetization       0.0006300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.13031912
  -exchange      EXHF   =      2657.51455943
  -V(xc)+E(xc)   XCENC  =      3214.03792820
  PAW double counting   =    104301.38872123  -103342.46158067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.32990338
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.82664471 eV

  energy without entropy =    -1175.82664471  energy(sigma->0) =    -1175.82664471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3228: real time    0.3253
    SETDIJ:  cpu time    2.4211: real time    2.4455
     EDDAV:  cpu time   58.7625: real time   60.2169
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.1212: real time    0.1214
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6321: real time   63.1136

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.5167762E-01  (-0.3538268E-01)
 number of electron     852.0000053 magnetization       0.0000000
 augmentation part      164.0314568 magnetization       0.0006796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.31107449
  -exchange      EXHF   =      2657.73662089
  -V(xc)+E(xc)   XCENC  =      3214.07394791
  PAW double counting   =    104297.84153435  -103338.93955281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.43374778
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87832233 eV

  energy without entropy =    -1175.87832233  energy(sigma->0) =    -1175.87832233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3229: real time    0.3252
    SETDIJ:  cpu time    2.4535: real time    2.4623
     EDDAV:  cpu time   59.1877: real time   59.6124
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1171: real time    0.1173
    MIXING:  cpu time    0.0015: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0835: real time   62.5196

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.1906612E-02  (-0.1989403E-02)
 number of electron     852.0000054 magnetization       0.0000000
 augmentation part      164.0259036 magnetization       0.0006970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.44159268
  -exchange      EXHF   =      2657.69246356
  -V(xc)+E(xc)   XCENC  =      3214.08732161
  PAW double counting   =    104293.23601697  -103334.38426129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.22031347
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87641572 eV

  energy without entropy =    -1175.87641572  energy(sigma->0) =    -1175.87641572
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3177
    SETDIJ:  cpu time    2.4419: real time    2.5001
     EDDAV:  cpu time   58.9141: real time   60.3868
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1268
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8004: real time   63.3337

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.6910542E-03  (-0.3956673E-03)
 number of electron     852.0000055 magnetization       0.0000000
 augmentation part      164.0224095 magnetization       0.0007208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.49081055
  -exchange      EXHF   =      2657.65351163
  -V(xc)+E(xc)   XCENC  =      3214.08800824
  PAW double counting   =    104291.26464222  -103332.38701433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.15801147
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87572467 eV

  energy without entropy =    -1175.87572467  energy(sigma->0) =    -1175.87572467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3208
    SETDIJ:  cpu time    2.4200: real time    2.4325
     EDDAV:  cpu time   58.6751: real time   59.1261
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1179
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5337: real time   61.9996

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.8411439E-04  (-0.1188708E-03)
 number of electron     852.0000055 magnetization       0.0000000
 augmentation part      164.0236701 magnetization       0.0007005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.47278153
  -exchange      EXHF   =      2657.65735687
  -V(xc)+E(xc)   XCENC  =      3214.08732586
  PAW double counting   =    104291.18388347  -103332.27986781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.20550700
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87564055 eV

  energy without entropy =    -1175.87564055  energy(sigma->0) =    -1175.87564055
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3180
    SETDIJ:  cpu time    2.4332: real time    2.4337
     EDDAV:  cpu time   58.9303: real time   59.4739
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1186: real time    0.1186
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8017: real time   62.3464

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.1506507E-04  (-0.3340252E-04)
 number of electron     852.0000056 magnetization       0.0000000
 augmentation part      164.0239990 magnetization       0.0007007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.46057804
  -exchange      EXHF   =      2657.66048561
  -V(xc)+E(xc)   XCENC  =      3214.08725918
  PAW double counting   =    104291.02726802  -103332.11673633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.22727352
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87562549 eV

  energy without entropy =    -1175.87562549  energy(sigma->0) =    -1175.87562549
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3178
    SETDIJ:  cpu time    2.4362: real time    2.4376
     EDDAV:  cpu time   57.6986: real time   58.4779
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.4530: real time   61.2341

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) : 0.7335082E-05  (-0.3893702E-05)
 number of electron     852.0000056 magnetization       0.0000000
 augmentation part      164.0239990 magnetization       0.0007007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.66317329
  -Hartree energ DENC   =    -26038.45519038
  -exchange      EXHF   =      2657.66009334
  -V(xc)+E(xc)   XCENC  =      3214.08719236
  PAW double counting   =    104290.89930073  -103331.98687709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.23408671
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87561815 eV

  energy without entropy =    -1175.87561815  energy(sigma->0) =    -1175.87561815
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0776       2 -72.0871       3 -71.9741       4 -72.5078       5 -72.5574
       6 -72.0280       7 -72.4397       8 -72.4641       9 -72.0918      10 -72.0465
      11 -72.4605      12 -72.4684      13 -72.4176      14 -72.4712      15 -72.4259
      16 -72.4612      17 -72.4578      18 -72.4547      19 -72.4064      20 -72.5179
      21 -72.4478      22 -72.4319      23 -72.4639      24 -72.3481      25 -72.3801
      26 -72.4721      27 -72.1108      28 -72.4124      29 -72.4457      30 -72.5475
      31 -72.4494      32 -72.5143      33 -72.1609      34 -72.3879      35 -72.4150
      36 -63.8352      37 -64.0083      38 -64.1301      39 -64.0987      40 -64.1495
      41 -64.1574      42 -64.0509      43 -64.1549      44 -64.1018      45 -69.1251
      46 -63.8028      47 -64.6861      48 -64.2101      49 -64.1183      50 -64.1359
      51 -64.1120      52 -64.1008      53 -64.1150      54 -63.8793      55 -64.1114
      56 -64.1522      57 -64.1358      58 -64.1378      59 -64.1117      60 -64.0894
      61 -64.0677      62 -64.2036      63 -69.1475      64 -64.0871      65 -64.1768
      66 -64.7033      67 -64.1729      68 -64.1842      69 -63.9223      70 -64.1134
      71 -64.1715      72 -64.1281      73 -64.1260      74 -64.1773      75 -64.1447
      76 -64.1316      77 -64.1568      78 -64.1588      79 -64.0232      80 -64.1182
      81 -64.4783      82 -64.2090      83 -64.2369      84 -64.2121      85 -64.1031
      86 -64.1508      87 -63.9824      88 -64.0608      89 -64.0629      90 -64.2150
      91 -64.1064      92 -64.1745      93 -64.1529      94 -64.0686      95 -64.1207
      96 -64.1171      97 -64.1118      98 -64.1256      99 -64.4244     100 -64.0243
     101 -64.1785     102 -64.3190     103 -64.0466     104 -64.1749     105 -64.2169
     106 -64.0929     107 -64.1683
 
 
 
 E-fermi :   2.4312     XC(G=0):  -8.7424     alpha+bet :-12.3988

 Fermi energy:         2.4312274495

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5168      1.00000
      2     -58.5132      1.00000
      3     -58.4827      1.00000
      4     -58.4734      1.00000
      5     -58.4667      1.00000
      6     -58.4478      1.00000
      7     -58.4416      1.00000
      8     -58.4363      1.00000
      9     -58.4328      1.00000
     10     -58.4314      1.00000
     11     -58.4261      1.00000
     12     -58.4241      1.00000
     13     -58.4216      1.00000
     14     -58.4157      1.00000
     15     -58.4118      1.00000
     16     -58.4091      1.00000
     17     -58.4085      1.00000
     18     -58.3976      1.00000
     19     -58.3917      1.00000
     20     -58.3869      1.00000
     21     -58.3853      1.00000
     22     -58.3831      1.00000
     23     -58.3769      1.00000
     24     -58.3658      1.00000
     25     -58.3546      1.00000
     26     -58.3346      1.00000
     27     -58.3257      1.00000
     28     -58.1425      1.00000
     29     -58.1381      1.00000
     30     -58.1377      1.00000
     31     -58.1204      1.00000
     32     -58.0745      1.00000
     33     -58.0371      1.00000
     34     -58.0327      1.00000
     35     -58.0253      1.00000
     36     -33.3000      1.00000
     37     -33.2852      1.00000
     38     -33.2778      1.00000
     39     -33.2705      1.00000
     40     -33.2597      1.00000
     41     -33.2526      1.00000
     42     -33.2351      1.00000
     43     -33.2255      1.00000
     44     -33.2119      1.00000
     45     -33.2109      1.00000
     46     -33.2071      1.00000
     47     -33.2048      1.00000
     48     -33.1953      1.00000
     49     -33.1881      1.00000
     50     -33.1800      1.00000
     51     -33.1710      1.00000
     52     -33.1661      1.00000
     53     -33.1594      1.00000
     54     -33.1515      1.00000
     55     -33.1464      1.00000
     56     -33.1428      1.00000
     57     -33.1275      1.00000
     58     -33.1256      1.00000
     59     -33.1240      1.00000
     60     -33.1156      1.00000
     61     -33.1145      1.00000
     62     -33.1048      1.00000
     63     -33.0997      1.00000
     64     -33.0960      1.00000
     65     -33.0876      1.00000
     66     -33.0853      1.00000
     67     -33.0759      1.00000
     68     -33.0744      1.00000
     69     -33.0670      1.00000
     70     -33.0594      1.00000
     71     -33.0587      1.00000
     72     -33.0543      1.00000
     73     -33.0524      1.00000
     74     -33.0504      1.00000
     75     -33.0400      1.00000
     76     -33.0370      1.00000
     77     -33.0348      1.00000
     78     -33.0311      1.00000
     79     -33.0302      1.00000
     80     -33.0247      1.00000
     81     -33.0211      1.00000
     82     -33.0198      1.00000
     83     -33.0166      1.00000
     84     -33.0127      1.00000
     85     -33.0086      1.00000
     86     -33.0014      1.00000
     87     -32.9945      1.00000
     88     -32.9894      1.00000
     89     -32.9846      1.00000
     90     -32.9818      1.00000
     91     -32.9772      1.00000
     92     -32.9666      1.00000
     93     -32.9625      1.00000
     94     -32.9587      1.00000
     95     -32.9525      1.00000
     96     -32.9467      1.00000
     97     -32.9441      1.00000
     98     -32.9376      1.00000
     99     -32.9345      1.00000
    100     -32.9315      1.00000
    101     -32.9304      1.00000
    102     -32.9258      1.00000
    103     -32.9181      1.00000
    104     -32.9161      1.00000
    105     -32.9103      1.00000
    106     -32.9093      1.00000
    107     -32.9075      1.00000
    108     -32.9038      1.00000
    109     -32.8918      1.00000
    110     -32.8884      1.00000
    111     -32.8869      1.00000
    112     -32.8808      1.00000
    113     -32.8706      1.00000
    114     -32.8607      1.00000
    115     -32.8583      1.00000
    116     -32.8561      1.00000
    117     -32.8443      1.00000
    118     -32.8414      1.00000
    119     -32.8380      1.00000
    120     -32.8333      1.00000
    121     -32.8255      1.00000
    122     -32.8030      1.00000
    123     -32.8012      1.00000
    124     -32.7751      1.00000
    125     -32.7430      1.00000
    126     -32.7361      1.00000
    127     -32.7204      1.00000
    128     -32.7132      1.00000
    129     -32.6935      1.00000
    130     -32.6842      1.00000
    131     -32.6791      1.00000
    132     -32.6756      1.00000
    133     -32.6623      1.00000
    134     -32.6570      1.00000
    135     -32.6424      1.00000
    136     -32.6359      1.00000
    137     -32.6200      1.00000
    138     -32.6004      1.00000
    139     -32.5720      1.00000
    140     -32.5524      1.00000
    141     -26.9664      1.00000
    142     -17.1562      1.00000
    143     -16.8024      1.00000
    144     -16.7880      1.00000
    145     -16.7623      1.00000
    146     -16.6906      1.00000
    147     -16.5750      1.00000
    148     -16.5527      1.00000
    149     -16.5199      1.00000
    150     -16.5038      1.00000
    151     -16.4771      1.00000
    152     -16.4337      1.00000
    153     -16.2657      1.00000
    154     -16.2320      1.00000
    155     -16.2157      1.00000
    156     -16.1227      1.00000
    157     -16.0849      1.00000
    158     -16.0569      1.00000
    159     -15.9795      1.00000
    160     -15.9650      1.00000
    161     -15.9521      1.00000
    162     -15.9449      1.00000
    163     -15.9234      1.00000
    164     -15.9151      1.00000
    165     -15.9121      1.00000
    166     -15.8999      1.00000
    167     -15.8961      1.00000
    168     -15.8719      1.00000
    169     -15.8595      1.00000
    170     -15.8524      1.00000
    171     -15.8416      1.00000
    172     -15.8396      1.00000
    173     -15.8301      1.00000
    174     -15.8183      1.00000
    175     -15.8060      1.00000
    176     -15.7963      1.00000
    177     -15.7813      1.00000
    178     -15.7425      1.00000
    179     -15.7107      1.00000
    180     -15.6645      1.00000
    181     -15.6541      1.00000
    182     -15.6389      1.00000
    183     -15.6268      1.00000
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    187     -15.5681      1.00000
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    566      10.1882      0.00000
    567      10.2024      0.00000
    568      10.2272      0.00000
 Fermi energy:         2.4312274495

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5162      1.00000
      2     -58.5134      1.00000
      3     -58.4827      1.00000
      4     -58.4734      1.00000
      5     -58.4667      1.00000
      6     -58.4477      1.00000
      7     -58.4417      1.00000
      8     -58.4364      1.00000
      9     -58.4326      1.00000
     10     -58.4315      1.00000
     11     -58.4262      1.00000
     12     -58.4244      1.00000
     13     -58.4217      1.00000
     14     -58.4156      1.00000
     15     -58.4118      1.00000
     16     -58.4092      1.00000
     17     -58.4087      1.00000
     18     -58.3976      1.00000
     19     -58.3917      1.00000
     20     -58.3868      1.00000
     21     -58.3853      1.00000
     22     -58.3830      1.00000
     23     -58.3770      1.00000
     24     -58.3658      1.00000
     25     -58.3545      1.00000
     26     -58.3346      1.00000
     27     -58.3256      1.00000
     28     -58.1391      1.00000
     29     -58.1381      1.00000
     30     -58.1353      1.00000
     31     -58.1224      1.00000
     32     -58.0722      1.00000
     33     -58.0379      1.00000
     34     -58.0341      1.00000
     35     -58.0286      1.00000
     36     -33.3001      1.00000
     37     -33.2851      1.00000
     38     -33.2779      1.00000
     39     -33.2705      1.00000
     40     -33.2597      1.00000
     41     -33.2526      1.00000
     42     -33.2350      1.00000
     43     -33.2256      1.00000
     44     -33.2119      1.00000
     45     -33.2109      1.00000
     46     -33.2071      1.00000
     47     -33.2047      1.00000
     48     -33.1952      1.00000
     49     -33.1881      1.00000
     50     -33.1799      1.00000
     51     -33.1708      1.00000
     52     -33.1658      1.00000
     53     -33.1595      1.00000
     54     -33.1510      1.00000
     55     -33.1463      1.00000
     56     -33.1428      1.00000
     57     -33.1274      1.00000
     58     -33.1256      1.00000
     59     -33.1240      1.00000
     60     -33.1156      1.00000
     61     -33.1145      1.00000
     62     -33.1050      1.00000
     63     -33.0997      1.00000
     64     -33.0960      1.00000
     65     -33.0876      1.00000
     66     -33.0854      1.00000
     67     -33.0759      1.00000
     68     -33.0744      1.00000
     69     -33.0670      1.00000
     70     -33.0595      1.00000
     71     -33.0587      1.00000
     72     -33.0543      1.00000
     73     -33.0524      1.00000
     74     -33.0504      1.00000
     75     -33.0400      1.00000
     76     -33.0370      1.00000
     77     -33.0347      1.00000
     78     -33.0311      1.00000
     79     -33.0301      1.00000
     80     -33.0247      1.00000
     81     -33.0211      1.00000
     82     -33.0199      1.00000
     83     -33.0166      1.00000
     84     -33.0127      1.00000
     85     -33.0086      1.00000
     86     -33.0014      1.00000
     87     -32.9945      1.00000
     88     -32.9894      1.00000
     89     -32.9846      1.00000
     90     -32.9818      1.00000
     91     -32.9773      1.00000
     92     -32.9666      1.00000
     93     -32.9625      1.00000
     94     -32.9587      1.00000
     95     -32.9525      1.00000
     96     -32.9467      1.00000
     97     -32.9441      1.00000
     98     -32.9375      1.00000
     99     -32.9345      1.00000
    100     -32.9315      1.00000
    101     -32.9303      1.00000
    102     -32.9258      1.00000
    103     -32.9180      1.00000
    104     -32.9160      1.00000
    105     -32.9102      1.00000
    106     -32.9092      1.00000
    107     -32.9076      1.00000
    108     -32.9037      1.00000
    109     -32.8919      1.00000
    110     -32.8883      1.00000
    111     -32.8869      1.00000
    112     -32.8808      1.00000
    113     -32.8706      1.00000
    114     -32.8607      1.00000
    115     -32.8581      1.00000
    116     -32.8562      1.00000
    117     -32.8435      1.00000
    118     -32.8408      1.00000
    119     -32.8374      1.00000
    120     -32.8330      1.00000
    121     -32.8255      1.00000
    122     -32.8029      1.00000
    123     -32.7997      1.00000
    124     -32.7758      1.00000
    125     -32.7421      1.00000
    126     -32.7334      1.00000
    127     -32.7203      1.00000
    128     -32.7137      1.00000
    129     -32.6934      1.00000
    130     -32.6846      1.00000
    131     -32.6785      1.00000
    132     -32.6750      1.00000
    133     -32.6622      1.00000
    134     -32.6574      1.00000
    135     -32.6431      1.00000
    136     -32.6383      1.00000
    137     -32.6215      1.00000
    138     -32.6008      1.00000
    139     -32.5725      1.00000
    140     -32.5538      1.00000
    141     -26.9686      1.00000
    142     -17.1561      1.00000
    143     -16.8022      1.00000
    144     -16.7879      1.00000
    145     -16.7624      1.00000
    146     -16.6905      1.00000
    147     -16.5740      1.00000
    148     -16.5532      1.00000
    149     -16.5200      1.00000
    150     -16.5039      1.00000
    151     -16.4772      1.00000
    152     -16.4327      1.00000
    153     -16.2654      1.00000
    154     -16.2314      1.00000
    155     -16.2160      1.00000
    156     -16.1230      1.00000
    157     -16.0850      1.00000
    158     -16.0572      1.00000
    159     -15.9792      1.00000
    160     -15.9641      1.00000
    161     -15.9525      1.00000
    162     -15.9436      1.00000
    163     -15.9240      1.00000
    164     -15.9157      1.00000
    165     -15.9120      1.00000
    166     -15.8997      1.00000
    167     -15.8961      1.00000
    168     -15.8714      1.00000
    169     -15.8601      1.00000
    170     -15.8515      1.00000
    171     -15.8415      1.00000
    172     -15.8400      1.00000
    173     -15.8305      1.00000
    174     -15.8181      1.00000
    175     -15.8071      1.00000
    176     -15.7961      1.00000
    177     -15.7815      1.00000
    178     -15.7421      1.00000
    179     -15.7104      1.00000
    180     -15.6640      1.00000
    181     -15.6539      1.00000
    182     -15.6380      1.00000
    183     -15.6275      1.00000
    184     -15.6238      1.00000
    185     -15.6204      1.00000
    186     -15.6012      1.00000
    187     -15.5682      1.00000
    188     -15.5510      1.00000
    189     -15.5344      1.00000
    190     -15.5311      1.00000
    191     -15.5302      1.00000
    192     -15.5182      1.00000
    193     -15.5024      1.00000
    194     -15.4877      1.00000
    195     -15.4825      1.00000
    196     -15.4667      1.00000
    197     -15.4593      1.00000
    198     -15.4513      1.00000
    199     -15.4369      1.00000
    200     -15.4315      1.00000
    201     -15.4223      1.00000
    202     -15.3949      1.00000
    203     -15.3865      1.00000
    204     -15.3652      1.00000
    205     -15.3422      1.00000
    206     -15.3284      1.00000
    207     -15.3090      1.00000
    208     -15.1694      1.00000
    209     -15.0928      1.00000
    210     -15.0632      1.00000
    211     -14.9908      1.00000
    212     -13.4359      1.00000
    213      -6.7239      1.00000
    214      -6.3652      1.00000
    215      -4.5747      1.00000
    216      -3.0464      1.00000
    217      -3.0113      1.00000
    218      -2.9906      1.00000
    219      -2.9711      1.00000
    220      -2.9637      1.00000
    221      -2.9521      1.00000
    222      -2.9472      1.00000
    223      -2.9310      1.00000
    224      -2.9106      1.00000
    225      -2.8985      1.00000
    226      -2.8884      1.00000
    227      -2.8798      1.00000
    228      -2.8425      1.00000
    229      -2.8357      1.00000
    230      -2.8336      1.00000
    231      -2.8074      1.00000
    232      -2.7511      1.00000
    233      -2.7383      1.00000
    234      -2.7217      1.00000
    235      -2.6412      1.00000
    236      -2.5594      1.00000
    237      -2.4945      1.00000
    238      -2.4489      1.00000
    239      -2.3721      1.00000
    240      -2.3453      1.00000
    241      -2.3305      1.00000
    242      -2.3026      1.00000
    243      -2.2594      1.00000
    244      -2.1666      1.00000
    245      -2.1354      1.00000
    246      -2.1262      1.00000
    247      -2.0775      1.00000
    248      -1.9886      1.00000
    249      -1.9711      1.00000
    250      -1.9651      1.00000
    251      -1.9311      1.00000
    252      -1.9203      1.00000
    253      -1.9112      1.00000
    254      -1.9046      1.00000
    255      -1.8944      1.00000
    256      -1.8813      1.00000
    257      -1.8745      1.00000
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    259      -1.8578      1.00000
    260      -1.8430      1.00000
    261      -1.8305      1.00000
    262      -1.8075      1.00000
    263      -1.7882      1.00000
    264      -1.7640      1.00000
    265      -1.7492      1.00000
    266      -1.7353      1.00000
    267      -1.7177      1.00000
    268      -1.6990      1.00000
    269      -1.6963      1.00000
    270      -1.6527      1.00000
    271      -1.6433      1.00000
    272      -1.6316      1.00000
    273      -1.6263      1.00000
    274      -1.5994      1.00000
    275      -1.5692      1.00000
    276      -1.5632      1.00000
    277      -1.5490      1.00000
    278      -1.4684      1.00000
    279      -1.4376      1.00000
    280      -1.4135      1.00000
    281      -1.3863      1.00000
    282      -1.3552      1.00000
    283      -1.3468      1.00000
    284      -1.3245      1.00000
    285      -1.2949      1.00000
    286      -1.2696      1.00000
    287      -1.2505      1.00000
    288      -1.2387      1.00000
    289      -1.2256      1.00000
    290      -1.2205      1.00000
    291      -1.1988      1.00000
    292      -1.1892      1.00000
    293      -1.1811      1.00000
    294      -1.1659      1.00000
    295      -1.1612      1.00000
    296      -1.1364      1.00000
    297      -1.1258      1.00000
    298      -1.1210      1.00000
    299      -1.1018      1.00000
    300      -1.0938      1.00000
    301      -1.0763      1.00000
    302      -1.0716      1.00000
    303      -1.0606      1.00000
    304      -1.0411      1.00000
    305      -1.0354      1.00000
    306      -1.0258      1.00000
    307      -1.0036      1.00000
    308      -0.9889      1.00000
    309      -0.9734      1.00000
    310      -0.9550      1.00000
    311      -0.9508      1.00000
    312      -0.9449      1.00000
    313      -0.9324      1.00000
    314      -0.9203      1.00000
    315      -0.8948      1.00000
    316      -0.8794      1.00000
    317      -0.8253      1.00000
    318      -0.7831      1.00000
    319      -0.7783      1.00000
    320      -0.7579      1.00000
    321      -0.7298      1.00000
    322      -0.6960      1.00000
    323      -0.6431      1.00000
    324      -0.5694      1.00000
    325      -0.5041      1.00000
    326      -0.4861      1.00000
    327      -0.4760      1.00000
    328      -0.3931      1.00000
    329      -0.2774      1.00000
    330      -0.2282      1.00000
    331      -0.2089      1.00000
    332      -0.1873      1.00000
    333      -0.1607      1.00000
    334      -0.1278      1.00000
    335      -0.1244      1.00000
    336      -0.1087      1.00000
    337      -0.0984      1.00000
    338      -0.0729      1.00000
    339      -0.0621      1.00000
    340      -0.0482      1.00000
    341      -0.0293      1.00000
    342      -0.0258      1.00000
    343      -0.0172      1.00000
    344       0.0047      1.00000
    345       0.0705      1.00000
    346       0.0770      1.00000
    347       0.1370      1.00000
    348       0.1681      1.00000
    349       0.1921      1.00000
    350       0.2975      1.00000
    351       0.3523      1.00000
    352       0.3721      1.00000
    353       0.3905      1.00000
    354       0.4207      1.00000
    355       0.4334      1.00000
    356       0.4520      1.00000
    357       0.4694      1.00000
    358       0.4882      1.00000
    359       0.4971      1.00000
    360       0.5417      1.00000
    361       0.5560      1.00000
    362       0.5624      1.00000
    363       0.5959      1.00000
    364       0.6156      1.00000
    365       0.6495      1.00000
    366       0.6762      1.00000
    367       0.6965      1.00000
    368       0.7209      1.00000
    369       0.7315      1.00000
    370       0.7618      1.00000
    371       0.7774      1.00000
    372       0.7981      1.00000
    373       0.8302      1.00000
    374       0.8457      1.00000
    375       0.9290      1.00000
    376       0.9536      1.00000
    377       0.9646      1.00000
    378       1.0423      1.00000
    379       1.0747      1.00000
    380       1.0918      1.00000
    381       1.1211      1.00000
    382       1.1494      1.00000
    383       1.1663      1.00000
    384       1.2005      1.00000
    385       1.2069      1.00000
    386       1.2368      1.00000
    387       1.2565      1.00000
    388       1.2677      1.00000
    389       1.3019      1.00000
    390       1.3163      1.00000
    391       1.3252      1.00000
    392       1.3312      1.00000
    393       1.3558      1.00000
    394       1.3703      1.00000
    395       1.3753      1.00000
    396       1.3899      1.00000
    397       1.4007      1.00000
    398       1.4059      1.00000
    399       1.4200      1.00000
    400       1.4295      1.00000
    401       1.4531      1.00000
    402       1.4592      1.00000
    403       1.4742      1.00000
    404       1.4994      1.00000
    405       1.5201      1.00000
    406       1.5394      1.00000
    407       1.5815      1.00000
    408       1.6236      1.00000
    409       1.6394      1.00000
    410       1.6625      1.00000
    411       1.6848      1.00000
    412       1.6965      1.00000
    413       1.8021      1.00000
    414       1.8700      1.00000
    415       1.9220      1.00000
    416       1.9440      1.00000
    417       1.9661      1.00000
    418       1.9942      1.00000
    419       1.9993      1.00000
    420       2.0228      1.00000
    421       2.0267      1.00000
    422       2.0348      1.00000
    423       2.1219      1.00000
    424       2.1318      1.00000
    425       2.1534      1.00000
    426       2.1785      1.00000
    427       4.8691      0.00000
    428       6.0164      0.00000
    429       6.3508      0.00000
    430       6.4619      0.00000
    431       6.7575      0.00000
    432       6.8798      0.00000
    433       6.9046      0.00000
    434       6.9367      0.00000
    435       6.9402      0.00000
    436       6.9566      0.00000
    437       6.9692      0.00000
    438       6.9741      0.00000
    439       6.9848      0.00000
    440       7.0415      0.00000
    441       7.0656      0.00000
    442       7.0812      0.00000
    443       7.0900      0.00000
    444       7.0982      0.00000
    445       7.1084      0.00000
    446       7.1227      0.00000
    447       7.1337      0.00000
    448       7.1382      0.00000
    449       7.1491      0.00000
    450       7.1656      0.00000
    451       7.1801      0.00000
    452       7.1867      0.00000
    453       7.2137      0.00000
    454       7.2356      0.00000
    455       7.2449      0.00000
    456       7.2574      0.00000
    457       7.2781      0.00000
    458       7.2848      0.00000
    459       7.2927      0.00000
    460       7.3098      0.00000
    461       7.3219      0.00000
    462       7.3455      0.00000
    463       7.3540      0.00000
    464       7.3855      0.00000
    465       7.4075      0.00000
    466       7.4215      0.00000
    467       7.4285      0.00000
    468       7.4455      0.00000
    469       7.4595      0.00000
    470       7.4736      0.00000
    471       7.4858      0.00000
    472       7.4876      0.00000
    473       7.5181      0.00000
    474       7.5263      0.00000
    475       7.5415      0.00000
    476       7.5567      0.00000
    477       7.5760      0.00000
    478       7.5919      0.00000
    479       7.6002      0.00000
    480       7.6094      0.00000
    481       7.6252      0.00000
    482       7.6459      0.00000
    483       7.6677      0.00000
    484       7.6830      0.00000
    485       7.6926      0.00000
    486       7.7028      0.00000
    487       7.7235      0.00000
    488       7.7767      0.00000
    489       7.7924      0.00000
    490       7.8464      0.00000
    491       7.8664      0.00000
    492       7.8736      0.00000
    493       7.8783      0.00000
    494       7.9186      0.00000
    495       7.9280      0.00000
    496       7.9481      0.00000
    497       7.9640      0.00000
    498       7.9824      0.00000
    499       7.9960      0.00000
    500       8.0094      0.00000
    501       8.0301      0.00000
    502       8.0362      0.00000
    503       8.0550      0.00000
    504       8.0961      0.00000
    505       8.1669      0.00000
    506       8.2228      0.00000
    507       8.2430      0.00000
    508       8.2775      0.00000
    509       8.3018      0.00000
    510       8.3230      0.00000
    511       8.3331      0.00000
    512       8.3594      0.00000
    513       8.3812      0.00000
    514       8.3965      0.00000
    515       8.4233      0.00000
    516       8.4254      0.00000
    517       8.4394      0.00000
    518       8.4635      0.00000
    519       8.4900      0.00000
    520       8.4913      0.00000
    521       8.5540      0.00000
    522       8.5840      0.00000
    523       8.5948      0.00000
    524       8.6251      0.00000
    525       8.6581      0.00000
    526       8.7211      0.00000
    527       8.7560      0.00000
    528       8.8110      0.00000
    529       8.8538      0.00000
    530       8.8657      0.00000
    531       8.8963      0.00000
    532       8.9333      0.00000
    533       8.9887      0.00000
    534       9.0243      0.00000
    535       9.0380      0.00000
    536       9.0990      0.00000
    537       9.1485      0.00000
    538       9.1829      0.00000
    539       9.1974      0.00000
    540       9.2122      0.00000
    541       9.2416      0.00000
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    546       9.4691      0.00000
    547       9.5239      0.00000
    548       9.6878      0.00000
    549       9.7010      0.00000
    550       9.7785      0.00000
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    552       9.8296      0.00000
    553       9.8378      0.00000
    554       9.8732      0.00000
    555       9.8866      0.00000
    556       9.9184      0.00000
    557       9.9276      0.00000
    558       9.9579      0.00000
    559       9.9614      0.00000
    560      10.0160      0.00000
    561      10.0629      0.00000
    562      10.0745      0.00000
    563      10.0799      0.00000
    564      10.1232      0.00000
    565      10.1430      0.00000
    566      10.1883      0.00000
    567      10.2039      0.00000
    568      10.2285      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.831 -19.135   0.017   0.005   0.001  -0.022  -0.005  -0.001
-19.135   7.109   0.010   0.001   0.001   0.001   0.001   0.000
  0.017   0.010 -23.099   0.042  -0.001   7.505  -0.030   0.000
  0.005   0.001   0.042 -23.145  -0.003  -0.030   7.538   0.002
  0.001   0.001  -0.001  -0.003 -23.149   0.000   0.002   7.541
 -0.022   0.001   7.505  -0.030   0.000   6.412   0.012  -0.000
 -0.005   0.001  -0.030   7.538   0.002   0.012   6.397  -0.001
 -0.001   0.000   0.000   0.002   7.541  -0.000  -0.001   6.392
 -0.000  -0.000   0.001   0.000   0.009  -0.000  -0.000  -0.009
  0.020   0.018   0.022   0.014   0.000  -0.009  -0.011  -0.000
 -0.005  -0.007  -0.017  -0.001  -0.001   0.009  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.005  -0.000  -0.001  -0.001
 -0.014  -0.008  -0.034  -0.013   0.002   0.018   0.004  -0.001
 -0.001  -0.000   0.001   0.000   0.012  -0.000  -0.000  -0.012
  0.026   0.022   0.026   0.018   0.000  -0.011  -0.015  -0.000
 -0.006  -0.008  -0.020  -0.001  -0.001   0.011  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.006  -0.000  -0.001  -0.001
 -0.017  -0.010  -0.041  -0.016   0.003   0.023   0.005  -0.002
 pseudopotential strength for first ion, spin component:           2
 -4.831 -19.134   0.017   0.005   0.001  -0.022  -0.005  -0.001
-19.134   7.108   0.010   0.001   0.001   0.002   0.001   0.000
  0.017   0.010 -23.097   0.042  -0.000   7.504  -0.030   0.000
  0.005   0.001   0.042 -23.144  -0.003  -0.030   7.537   0.002
  0.001   0.001  -0.000  -0.003 -23.148   0.000   0.002   7.541
 -0.022   0.002   7.504  -0.030   0.000   6.413   0.012  -0.000
 -0.005   0.001  -0.030   7.537   0.002   0.012   6.397  -0.001
 -0.001   0.000   0.000   0.002   7.541  -0.000  -0.001   6.393
 -0.000  -0.000   0.001   0.000   0.009  -0.001  -0.000  -0.009
  0.021   0.018   0.022   0.014   0.000  -0.009  -0.012  -0.000
 -0.005  -0.007  -0.017  -0.001  -0.001   0.009  -0.000   0.001
 -0.002  -0.001   0.000   0.001  -0.005  -0.000  -0.001  -0.001
 -0.014  -0.008  -0.034  -0.014   0.002   0.019   0.004  -0.001
 -0.000  -0.000   0.001   0.000   0.012  -0.001  -0.000  -0.012
  0.026   0.021   0.027   0.018   0.000  -0.011  -0.015  -0.000
 -0.006  -0.008  -0.021  -0.002  -0.001   0.012  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.006  -0.000  -0.001  -0.001
 -0.018  -0.010  -0.042  -0.016   0.002   0.023   0.005  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001   0.000  -0.000  -0.000   0.035  -0.013  -0.001  -0.028   0.000  -0.031   0.012
 -0.135   1.561  -0.004   0.000  -0.000  -0.101  -0.012  -0.008  -0.008   0.481  -0.255  -0.023  -0.267   0.006  -0.298   0.168
  0.001  -0.004   1.964   0.000   0.000  -0.076   0.003  -0.000  -0.001  -0.075   0.037  -0.000   0.084   0.001   0.067  -0.031
  0.000   0.000   0.000   1.963   0.000   0.003  -0.081  -0.000  -0.000   0.002   0.018   0.000   0.060   0.000  -0.003  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022  -0.000   0.003   0.050  -0.004  -0.021   0.000  -0.003
 -0.001  -0.101  -0.076   0.003  -0.000   0.231   0.023  -0.000  -0.015  -0.437   0.180   0.002   0.406   0.010   0.278  -0.109
  0.000  -0.012   0.003  -0.081  -0.000   0.023   0.194  -0.001  -0.001  -0.019   0.055   0.001   0.292   0.000   0.009  -0.035
 -0.000  -0.008  -0.000  -0.000  -0.082  -0.000  -0.001   0.208   0.073   0.001   0.018   0.310  -0.022  -0.054  -0.000  -0.013
 -0.000  -0.008  -0.001  -0.000   0.022  -0.015  -0.001   0.073   3.135   0.016   0.027   0.586   0.063  -1.872  -0.014  -0.020
  0.035   0.481  -0.075   0.002  -0.000  -0.437  -0.019   0.001   0.016   4.181  -0.579   0.001  -1.192  -0.014  -2.597   0.356
 -0.013  -0.255   0.037   0.018   0.003   0.180   0.055   0.018   0.027  -0.579   8.603   0.047   0.426  -0.020   0.352  -5.604
 -0.001  -0.023  -0.000   0.000   0.050   0.002   0.001   0.310   0.586   0.001   0.047   3.264  -0.116  -0.377  -0.001  -0.031
 -0.028  -0.267   0.084   0.060  -0.004   0.406   0.292  -0.022   0.063  -1.192   0.426  -0.116  10.296  -0.044   0.767  -0.295
  0.000   0.006   0.001   0.000  -0.021   0.010   0.000  -0.054  -1.872  -0.014  -0.020  -0.377  -0.044   1.123   0.011   0.014
 -0.031  -0.298   0.067  -0.003   0.000   0.278   0.009  -0.000  -0.014  -2.597   0.352  -0.001   0.767   0.011   1.639  -0.229
  0.012   0.168  -0.031  -0.015  -0.003  -0.109  -0.035  -0.013  -0.020   0.356  -5.604  -0.031  -0.295   0.014  -0.229   3.694
  0.001   0.015   0.000  -0.000  -0.046  -0.001   0.000  -0.207  -0.378  -0.001  -0.031  -2.072   0.081   0.247   0.001   0.021
  0.024   0.166  -0.072  -0.053   0.003  -0.255  -0.202   0.015  -0.044   0.764  -0.296   0.080  -6.818   0.031  -0.509   0.210
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.003  -0.001  -0.002   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.003  -0.001  -0.002   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.004   0.006  -0.002   0.001  -0.006  -0.002  -0.003   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.001  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.006   0.002  -0.001   0.004   0.002   0.003  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.001   0.002   0.001   0.001  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.003   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000   0.000   0.001   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.003  -0.000   0.001  -0.001  -0.001  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.317   1.688  10.236
    2        2.255   6.328   1.792  10.376
    3        2.259   6.333   1.813  10.406
    4        2.228   6.314   1.610  10.151
    5        2.227   6.312   1.605  10.144
    6        2.234   6.323   1.711  10.268
    7        2.230   6.319   1.620  10.169
    8        2.230   6.320   1.620  10.170
    9        2.249   6.322   1.757  10.327
   10        2.234   6.309   1.673  10.216
   11        2.227   6.297   1.654  10.178
   12        2.230   6.320   1.633  10.183
   13        2.230   6.320   1.622  10.172
   14        2.230   6.319   1.619  10.167
   15        2.230   6.320   1.625  10.175
   16        2.228   6.315   1.612  10.155
   17        2.229   6.318   1.618  10.166
   18        2.234   6.330   1.660  10.225
   19        2.231   6.322   1.637  10.190
   20        2.230   6.319   1.619  10.168
   21        2.234   6.328   1.633  10.194
   22        2.228   6.316   1.620  10.164
   23        2.230   6.320   1.620  10.170
   24        2.234   6.328   1.650  10.212
   25        2.230   6.320   1.616  10.165
   26        2.227   6.314   1.615  10.156
   27        2.247   6.320   1.757  10.324
   28        2.231   6.323   1.630  10.184
   29        2.231   6.324   1.628  10.183
   30        2.226   6.296   1.647  10.170
   31        2.230   6.319   1.619  10.168
   32        2.228   6.314   1.613  10.156
   33        2.232   6.315   1.653  10.200
   34        2.231   6.322   1.623  10.176
   35        2.232   6.324   1.633  10.189
   36        1.587   3.533   0.000   5.120
   37        1.579   3.522   0.000   5.101
   38        1.573   3.528   0.000   5.101
   39        1.576   3.555   0.000   5.131
   40        1.576   3.549   0.000   5.125
   41        1.576   3.550   0.000   5.126
   42        1.575   3.546   0.000   5.121
   43        1.577   3.555   0.000   5.132
   44        1.577   3.549   0.000   5.126
   45        1.618   3.362   0.000   4.981
   46        1.594   3.488   0.000   5.082
   47        1.584   3.562   0.000   5.147
   48        1.574   3.548   0.000   5.122
   49        1.574   3.551   0.000   5.125
   50        1.575   3.546   0.000   5.121
   51        1.577   3.555   0.000   5.133
   52        1.576   3.553   0.000   5.129
   53        1.575   3.548   0.000   5.123
   54        1.589   3.532   0.000   5.122
   55        1.576   3.556   0.000   5.133
   56        1.577   3.559   0.000   5.136
   57        1.574   3.523   0.000   5.097
   58        1.577   3.553   0.000   5.130
   59        1.576   3.544   0.000   5.120
   60        1.578   3.533   0.000   5.110
   61        1.575   3.546   0.000   5.122
   62        1.576   3.554   0.000   5.130
   63        1.620   3.351   0.000   4.971
   64        1.576   3.549   0.000   5.124
   65        1.574   3.546   0.000   5.120
   66        1.585   3.569   0.000   5.154
   67        1.576   3.550   0.000   5.126
   68        1.576   3.553   0.000   5.129
   69        1.597   3.499   0.000   5.096
   70        1.577   3.558   0.000   5.135
   71        1.574   3.547   0.000   5.121
   72        1.576   3.548   0.000   5.124
   73        1.577   3.553   0.000   5.130
   74        1.576   3.555   0.000   5.131
   75        1.575   3.545   0.000   5.120
   76        1.576   3.548   0.000   5.124
   77        1.576   3.553   0.000   5.130
   78        1.577   3.556   0.000   5.133
   79        1.576   3.549   0.000   5.125
   80        1.576   3.553   0.000   5.129
   81        1.579   3.555   0.000   5.134
   82        1.576   3.553   0.000   5.129
   83        1.578   3.561   0.000   5.139
   84        1.576   3.551   0.000   5.128
   85        1.576   3.550   0.000   5.126
   86        1.575   3.547   0.000   5.122
   87        1.577   3.549   0.000   5.127
   88        1.576   3.549   0.000   5.125
   89        1.576   3.549   0.000   5.126
   90        1.577   3.553   0.000   5.130
   91        1.576   3.552   0.000   5.129
   92        1.576   3.551   0.000   5.127
   93        1.576   3.554   0.000   5.130
   94        1.576   3.542   0.000   5.117
   95        1.576   3.550   0.000   5.127
   96        1.577   3.550   0.000   5.127
   97        1.576   3.558   0.000   5.134
   98        1.575   3.545   0.000   5.119
   99        1.580   3.543   0.000   5.123
  100        1.578   3.550   0.000   5.128
  101        1.575   3.546   0.000   5.121
  102        1.579   3.564   0.000   5.142
  103        1.577   3.547   0.000   5.124
  104        1.576   3.550   0.000   5.127
  105        1.578   3.564   0.000   5.142
  106        1.576   3.548   0.000   5.124
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.803 476.223  57.747 725.773



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.003
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.003   0.004
   28       -0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.013   0.000   0.013
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.016   0.000   0.017
   46        0.001   0.013   0.000   0.014
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.019   0.000  -0.020
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.006   0.000   0.006
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.018   0.000  -0.018
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82        0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103        0.000  -0.000   0.000  -0.000
  104        0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.003   0.000   0.003
 
    CHARGE:  cpu time    0.1187: real time    0.1195
    FORLOC:  cpu time    0.0335: real time    0.0335
    FORHF :  cpu time  121.5029: real time  130.1097
    FORNL :  cpu time    0.7816: real time    0.7823
    STRESS:  cpu time    2.4478: real time    2.4924
    FORCOR:  cpu time    0.3461: real time    0.3483
    FORHAR:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21499.14626-21451.87513-15012.16221   172.87792   430.64754   416.24792
  Hartree  7261.42129  7285.62196 11491.42207    65.72289   249.69874   255.48621
  E(xc)   -3310.77669 -3310.62207 -3309.70852     0.32264     0.42047     0.32561
  Local     -49.88691  -115.96112-10708.01001  -216.13395  -668.19015  -661.19700
  n-local -1037.37925 -1038.51167 -1033.79345    -2.18932    -4.67730    -2.54471
  augment  2308.16430  2307.95699  2302.50197    -1.44957     0.96438     0.28690
  Kinetic 15838.05054 15830.14344 15781.33119   -18.12806    -5.70829    -4.84799
  Fock    -2681.57749 -2681.71585 -2680.17795    -0.47394    -2.02105    -1.18988
  -------------------------------------------------------------------------------------
  Total      -1.88725    -5.72022     0.64633     0.54861     1.13435     2.56705
  in kB      -2.46265    -7.46425     0.84339     0.71587     1.48020     3.34971
  external pressure =       -3.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.242E+02 0.104E+03 0.147E+02   0.242E+02 -.105E+03 -.150E+02   -.111E+00 -.234E+01 -.477E+00   0.840E-03 -.233E-01 0.631E-02
   0.246E+01 -.204E+03 0.376E+02   -.262E+01 0.201E+03 -.388E+02   -.285E+00 -.224E+01 -.108E+01   0.588E-02 -.240E-02 0.140E-01
   0.201E+03 -.895E+01 -.133E+02   -.199E+03 0.934E+01 0.145E+02   0.221E+01 0.130E+00 0.171E+01   0.278E-02 0.205E-01 0.333E-02
   0.288E+02 0.384E+02 0.117E+02   -.292E+02 -.384E+02 -.117E+02   0.100E+00 -.109E+00 0.205E+00   -.209E-02 -.253E-01 0.191E-02
   0.440E+02 -.463E+02 -.766E+01   -.439E+02 0.459E+02 0.754E+01   0.280E+00 -.306E+00 -.120E+00   -.288E-02 0.171E-02 0.266E-02
   -.763E+02 0.467E+01 0.120E+02   0.768E+02 -.478E+01 -.124E+02   0.288E+01 -.144E+00 0.661E+00   0.471E-02 0.254E-01 0.376E-02
   -.896E+01 0.146E+02 0.296E+01   0.932E+01 -.148E+02 -.292E+01   0.380E+00 -.334E+00 0.757E-01   0.130E-02 -.220E-01 0.972E-04
   -.543E+02 -.234E+02 -.540E+01   0.540E+02 0.235E+02 0.535E+01   -.104E+00 0.428E-03 -.198E+00   -.708E-02 -.714E-03 0.178E-02
   0.749E+01 0.101E+02 -.287E+03   -.802E+01 -.933E+01 0.284E+03   -.265E+00 0.139E+01 -.166E+01   0.431E-02 0.334E-01 0.853E-02
   -.159E+02 0.572E+02 -.151E+03   0.158E+02 -.593E+02 0.153E+03   -.244E+00 -.182E+01 0.970E+00   0.842E-03 -.278E-02 0.115E-01
   0.499E+01 -.919E+02 -.314E+02   -.506E+01 0.890E+02 0.301E+02   0.245E+00 -.223E+01 -.717E-01   0.526E-02 -.295E-01 0.534E-02
   0.624E+02 -.211E+02 -.339E+02   -.623E+02 0.212E+02 0.343E+02   0.165E+00 0.405E+00 0.410E+00   0.930E-02 0.281E-01 0.520E-02
   0.456E+02 0.238E+02 -.621E+02   -.460E+02 -.239E+02 0.618E+02   -.310E+00 0.286E+00 -.460E+00   0.129E-02 -.439E-02 0.253E-02
   0.301E+02 -.148E+01 -.268E+02   -.298E+02 0.152E+01 0.269E+02   0.179E+00 0.393E-01 -.222E+00   0.463E-02 -.221E-01 0.867E-02
   -.534E+02 -.229E+02 -.316E+02   0.534E+02 0.230E+02 0.319E+02   0.242E+00 -.127E+00 0.362E+00   -.933E-02 0.233E-01 0.564E-02
   -.185E+02 0.242E+02 -.339E+02   0.187E+02 -.244E+02 0.338E+02   0.265E+00 -.739E-01 -.133E+00   -.265E-02 0.271E-02 0.116E-01
   -.182E+02 -.289E+01 -.132E+02   0.183E+02 0.291E+01 0.133E+02   0.404E+00 -.167E+00 0.545E-01   -.827E-02 -.257E-01 0.869E-02
   0.212E+02 -.246E+02 0.114E+02   -.204E+02 0.239E+02 -.112E+02   0.882E+00 -.631E+00 0.311E+00   0.123E-01 0.224E-01 -.640E-02
   -.985E+01 0.190E+02 0.182E-02   0.951E+01 -.181E+02 0.464E+00   -.939E+00 0.391E+00 0.197E+00   0.352E-02 -.236E-02 -.682E-02
   0.183E+02 0.214E+00 -.175E+02   -.184E+02 -.166E+00 0.173E+02   0.104E+00 -.266E+00 -.148E+00   0.313E-02 -.280E-01 -.780E-02
   0.160E+02 -.228E+02 0.963E+01   -.158E+02 0.225E+02 -.977E+01   0.292E-01 -.310E+00 -.812E-01   -.430E-02 0.203E-01 -.292E-02
   0.113E+02 0.155E+02 0.262E+02   -.115E+02 -.151E+02 -.259E+02   0.143E+00 -.105E+00 0.565E+00   -.674E-02 -.493E-02 0.121E-02
   0.260E+01 -.109E+02 0.352E+01   -.263E+01 0.105E+02 -.348E+01   0.121E+00 -.377E+00 0.554E-01   -.922E-03 -.176E-01 -.154E-04
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 -----------------------------------------------------------------------------------------------
   0.264E+02 -.258E+02 0.171E+01   0.240E-12 0.753E-12 0.000E+00   -.902E+01 0.919E+01 -.274E+00   0.123E-01 -.203E-01 -.187E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01926      5.50723      2.40485         0.140665     -0.354614     -0.336760
      0.00655      9.20197      2.43551         0.177222      0.121844     -0.202950
      4.04664      1.92818      2.34467        -0.239189      0.141588     -0.140831
      3.81568      5.65980      2.39948        -0.223152      0.031673     -0.055549
      3.82950      9.43932      2.39416        -0.083782     -0.062742      0.035269
      7.70642      1.90520      2.38988        -0.137055     -0.121894     -0.089812
      7.60820      5.65720      2.42018        -0.001072      0.053197      0.039648
      7.57751      9.45158      2.37788        -0.037388      0.039179      0.010041
     11.30376      0.02562      9.31088        -0.130613      0.071727     -0.124702
     11.28329      3.59732      0.06930         0.187345      0.057317      0.374676
      0.03666      7.48791      0.01058        -0.145926     -0.254149     -0.219456
      3.78981      0.03845      0.01624        -0.096407     -0.028691     -0.138764
      3.72097      3.81857      9.53560         0.048562     -0.179149      0.031378
      3.79860      7.57492     -0.00976         0.087434      0.007619      0.196405
      7.54494      0.00158      0.01299        -0.017917      0.065538      0.010427
      7.57153      3.78764     -0.00885        -0.159157     -0.106907     -0.024125
      7.58722      7.53458      0.01584        -0.057704      0.130018     -0.030418
      1.97818     11.25414      7.15288        -0.150053     -0.051714     -0.113246
      1.82421      3.79325      7.19283         0.225704      0.216235      0.073436
      1.92492      7.52539      7.18236        -0.067783      0.104507      0.063510
      5.66606     -0.00478      7.17788         0.141954     -0.006754     -0.133614
      5.65818      3.77853      7.22629        -0.134346      0.185857     -0.111900
      5.70694      7.52815      7.20105        -0.057392      0.018087     -0.028109
      9.35341      0.06756      7.12545        -0.067499     -0.098277      0.082940
      9.45239      3.78479      7.17019        -0.086935      0.002161     -0.129712
      9.46047      7.59369      7.17914         0.042869     -0.023716      0.109493
      1.76516      1.88760      4.92938         0.343019     -0.001597      0.475390
      1.91652      5.65053      4.77194         0.074937      0.032099     -0.012286
      1.92630      9.41159      4.76229         0.104072      0.168072      0.029492
      5.70465      1.92748      4.81074         0.272031     -0.025963     -0.005988
      5.69228      5.67260      4.77902         0.073328     -0.067143      0.236366
      5.71891      9.43560      4.80951        -0.182528      0.071075     -0.042707
      9.52362      1.92802      4.70263         0.162413     -0.006626      0.108388
      9.49124      5.68989      4.82083        -0.157928     -0.070691     -0.028700
      9.46604      9.47401      4.79088        -0.013074      0.042973      0.116626
     11.23107      1.80088      0.06526         0.088644     -0.060457      0.045857
      0.03218      5.71951      0.39271        -0.063613      0.116674     -0.048042
      0.06429      9.62150      0.61523        -0.132620     -0.053325      0.173505
      3.79915      1.90594      0.37264         0.000421      0.047240     -0.068517
      3.72817      5.67766      0.40210         0.102460      0.070885      0.027277
      3.77361      9.45963      0.42932         0.068466     -0.134829      0.048315
      7.54144      1.90565      0.39452         0.183797      0.059983      0.084622
      7.55102      5.67191      0.43764         0.051836      0.130643     -0.057307
      7.49141      9.43087      0.40968         0.109310      0.028806     -0.008886
      0.52676      0.53268      2.20771        -0.495315     -0.612135     -0.059045
      0.01734      3.78458      1.92368         0.067940      0.158602     -0.280269
     11.29580      7.49971      2.04392         0.043928      0.100360     -0.190274
      3.76457      0.04814      1.97337        -0.042724     -0.183808     -0.008554
      3.70178      3.78303      1.96838         0.045648     -0.048190     -0.016421
      3.88817      7.55666      1.98682        -0.199252      0.102366     -0.001598
      7.52286      0.00584      1.95856         0.076933      0.078855     -0.022004
      7.65706      3.79544      1.98572        -0.050643     -0.085425     -0.008801
      7.60322      7.57206      1.99883        -0.008471     -0.184353      0.019498
      0.02048      1.96410      4.60896         0.124676     -0.119264      0.083715
      0.03726      5.63824      4.39791        -0.122731     -0.091086     -0.042586
      0.02657      9.44891      4.37740        -0.005122     -0.116819      0.149535
      3.57029      1.91025      4.11751        -0.068998     -0.044174      0.084571
      3.80329      5.67492      4.37063         0.019436      0.054405     -0.080352
      3.81022      9.41642      4.38838        -0.004568     -0.087529     -0.139922
      7.48621      1.91713      4.41750         0.073708     -0.038818      0.031383
      7.57628      5.72238      4.39822        -0.042735     -0.054262     -0.054257
      7.58605      9.40930      4.36304        -0.077579     -0.014381     -0.014479
      1.25794      1.44790      2.44487         0.653854      0.496232      0.145106
      1.91614      5.70430      2.81830         0.043042     -0.092002     -0.030036
      1.91565      9.43458      2.79845        -0.000362      0.039633      0.028167
      5.73291      1.97505      2.77800         0.040714     -0.136132      0.067001
      5.69728      5.60508      2.81361        -0.066846      0.065657     -0.103864
      5.69274      9.50750      2.82110        -0.055422     -0.113609     -0.025173
      9.39591      1.75664      2.86569         0.216794      0.129395      0.122064
      9.46524      5.68041      2.83343        -0.028099     -0.057850     -0.053531
      9.48375      9.56907      2.78580        -0.139602     -0.084200     -0.010672
      1.88694     -0.03108      5.15112         0.138713      0.114982      0.205579
      1.90981      3.78817      5.19611         0.069591      0.064386      0.208334
      1.89473      7.53426      5.21770         0.025146      0.034366     -0.028141
      5.63666      0.00094      5.20438        -0.082516      0.203867     -0.116592
      5.63938      3.78393      5.19000        -0.099306      0.000289      0.035456
      5.68299      7.55050      5.22524        -0.025560      0.143702     -0.135766
      9.44322      0.01162      5.19278        -0.064554      0.270509     -0.078731
      9.40017      3.81310      5.18528         0.026242     -0.298310      0.038520
      9.53833      7.59326      5.21703        -0.145742     -0.317747     -0.104142
      1.90883      1.85459      6.77208        -0.044568      0.193302      0.013496
      1.92893      5.65850      6.79906        -0.051739      0.102753      0.008935
      1.92104      9.42731      6.75860         0.056649     -0.207037      0.019330
      5.62117      1.90570      6.75567         0.019053     -0.017202     -0.075952
      5.63764      5.66760      6.78018         0.082581     -0.191567     -0.031010
      5.77584      9.44750      6.79592        -0.120060     -0.139408     -0.135197
      9.41810      1.90214      6.79921         0.022486      0.155322     -0.078257
      9.47649      5.68290      6.77504        -0.054789      0.131995     -0.020366
      9.34030      9.45256      6.75957         0.104648     -0.072364      0.023865
      1.92290      0.01979      9.09761        -0.168687     -0.103115      0.035420
      1.85126      3.72983      9.16071         0.081494      0.133889     -0.051317
      1.90488      7.58867      9.18231         0.048107      0.124737     -0.009507
      5.65453     11.31716      9.16442        -0.064932      0.015732     -0.099381
      5.65279      3.82919      9.17395         0.075435     -0.067245      0.010259
      5.66553      7.54450      9.16740         0.295760      0.005074      0.033090
      9.39699     11.22839      9.13419         0.132640      0.074520     -0.098044
      9.44544      3.82488      9.15107        -0.227431      0.023538     -0.010655
      9.45489      7.62954      9.19313         0.237328      0.041236     -0.020657
     -0.00929     11.23522      7.48649         0.054942      0.095652      0.177885
      0.00005      3.76546      7.51447        -0.083300      0.050642      0.128140
      0.03594      7.57236      7.61792        -0.256265      0.057953      0.105014
      3.79579     11.29629      7.55545         0.181198      0.009438      0.028781
      3.75732      3.74723      7.59646         0.025593      0.132868      0.143407
      3.80621      7.59203      7.59640        -0.246764     -0.077055      0.012002
      7.52845      0.11332      7.58640        -0.145852     -0.173999     -0.054550
      7.53873      3.78798      7.59672         0.086799     -0.020853      0.083054
      7.58535      7.46523      7.61309        -0.123894      0.137922      0.027816
 -----------------------------------------------------------------------------------
    total drift:                                0.073025      0.035922      0.072506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.87561815 eV

  energy  without entropy=    -1175.87561815  energy(sigma->0) =    -1175.87561815
 
 d Force = 0.1260876E+00[ 0.768E-01, 0.175E+00]  d Energy = 0.1260991E+00-0.115E-04
 d Force = 0.1199514E+01[ 0.609E+00, 0.179E+01]  d Ewald  = 0.1201158E+01-0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7858: real time    2.7863


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.126099  1 .order   -0.126088   -0.175335   -0.076840
  (g-gl).g = 0.179E+00      g.g   = 0.158E+00  gl.gl    = 0.351E+00
 g(Force)  = 0.158E+00   g(Stress)= 0.000E+00 ortho     =-0.794E-03
 gamma     =   0.50888
 trial     =   1.10930
 opt step  =   1.97471  (harmonic =   1.97471) maximal distance =0.04501825
 next E    = -1175.905580   (d E  =  -0.15606)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0591
    FEWALD:  cpu time    0.0033: real time    0.0033

 real space projection operators:
  total allocation   :      26272.81 KBytes
  max/ min on nodes  :       2200.48       2182.39

    ORTHCH:  cpu time    0.3301: real time    0.3391
     LOOP+:  cpu time  621.8162: real time  637.8045


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3254
    SETDIJ:  cpu time    2.4345: real time    2.4356
     EDDAV:  cpu time   58.6285: real time   74.1252
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1197
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5041: real time   77.0081

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.4144269E+00  (-0.1943604E+01)
 number of electron     852.0000055 magnetization      -0.0000001
 augmentation part      164.0411887 magnetization       0.0007042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.40806364
  -exchange      EXHF   =      2657.59310644
  -V(xc)+E(xc)   XCENC  =      3214.11059072
  PAW double counting   =    104290.83804059  -103331.92533419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.71228631
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.46119860 eV

  energy without entropy =    -1175.46119860  energy(sigma->0) =    -1175.46119860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3169: real time    0.3176
    SETDIJ:  cpu time    2.4329: real time    2.4340
     EDDAV:  cpu time   57.3713: real time   58.6631
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1246: real time    0.1246
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.2480: real time   61.5415

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.4140776E+00  (-0.2229794E+00)
 number of electron     852.0000054 magnetization      -0.0000000
 augmentation part      164.0321608 magnetization       0.0008069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.01264556
  -exchange      EXHF   =      2657.64579846
  -V(xc)+E(xc)   XCENC  =      3214.09734072
  PAW double counting   =    104298.02500569  -103339.15382448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.51969882
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.87527619 eV

  energy without entropy =    -1175.87527619  energy(sigma->0) =    -1175.87527619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3210
    SETDIJ:  cpu time    2.4254: real time    2.4432
     EDDAV:  cpu time   58.6356: real time   59.4077
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1245: real time    0.1245
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5070: real time   62.2988

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.3155276E-01  (-0.2167848E-01)
 number of electron     852.0000054 magnetization      -0.0000001
 augmentation part      164.0341699 magnetization       0.0006930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.18921868
  -exchange      EXHF   =      2657.79224691
  -V(xc)+E(xc)   XCENC  =      3214.12419169
  PAW double counting   =    104299.31158249  -103340.44060192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.54777723
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.90682896 eV

  energy without entropy =    -1175.90682896  energy(sigma->0) =    -1175.90682896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3238: real time    0.3246
    SETDIJ:  cpu time    2.4465: real time    2.4483
     EDDAV:  cpu time   58.4699: real time   59.9221
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1263: real time    0.1275
    MIXING:  cpu time    0.0013: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.3687: real time   62.8250

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) : 0.1148692E-02  (-0.1230607E-02)
 number of electron     852.0000054 magnetization      -0.0000001
 augmentation part      164.0308162 magnetization       0.0007724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.29803243
  -exchange      EXHF   =      2657.76297537
  -V(xc)+E(xc)   XCENC  =      3214.13438122
  PAW double counting   =    104298.54801437  -103339.69215288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.40361371
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.90568026 eV

  energy without entropy =    -1175.90568026  energy(sigma->0) =    -1175.90568026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3209: real time    0.3223
    SETDIJ:  cpu time    2.4471: real time    2.4596
     EDDAV:  cpu time   59.3653: real time   60.7474
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1244
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2593: real time   63.6561

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.4254752E-03  (-0.2446370E-03)
 number of electron     852.0000053 magnetization      -0.0000001
 augmentation part      164.0289366 magnetization       0.0006993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.34025247
  -exchange      EXHF   =      2657.73559230
  -V(xc)+E(xc)   XCENC  =      3214.13527592
  PAW double counting   =    104298.51656867  -103339.63398348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.36120353
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.90525479 eV

  energy without entropy =    -1175.90525479  energy(sigma->0) =    -1175.90525479
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3194
    SETDIJ:  cpu time    2.4447: real time    2.4561
     EDDAV:  cpu time   58.8719: real time   59.2738
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7561: real time   62.1709

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.5391908E-04  (-0.7197424E-04)
 number of electron     852.0000053 magnetization      -0.0000001
 augmentation part      164.0298961 magnetization       0.0006919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.32743670
  -exchange      EXHF   =      2657.73704585
  -V(xc)+E(xc)   XCENC  =      3214.13476609
  PAW double counting   =    104299.17073219  -103340.26777667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.39527944
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.90520087 eV

  energy without entropy =    -1175.90520087  energy(sigma->0) =    -1175.90520087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3191
    SETDIJ:  cpu time    2.4314: real time    2.4318
     EDDAV:  cpu time   58.4323: real time   59.0397
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1262: real time    0.1263
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.3107: real time   61.9192

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.9589014E-05  (-0.2064687E-04)
 number of electron     852.0000053 magnetization      -0.0000001
 augmentation part      164.0301943 magnetization       0.0006981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.31882113
  -exchange      EXHF   =      2657.73910184
  -V(xc)+E(xc)   XCENC  =      3214.13468253
  PAW double counting   =    104299.48565885  -103340.57771099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.41085018
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.90519128 eV

  energy without entropy =    -1175.90519128  energy(sigma->0) =    -1175.90519128
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    POTLOK:  cpu time    0.4201: real time    0.4309
    SETDIJ:  cpu time    2.5200: real time    2.5231
     EDDAV:  cpu time   55.8760: real time   57.4621
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.8169: real time   60.4169

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.3847963E-05  (-0.2459836E-05)
 number of electron     852.0000053 magnetization      -0.0000001
 augmentation part      164.0301943 magnetization       0.0006981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57962.77437509
  -Hartree energ DENC   =    -26037.31329749
  -exchange      EXHF   =      2657.73877063
  -V(xc)+E(xc)   XCENC  =      3214.13456213
  PAW double counting   =    104299.64870191  -103340.73994761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.41672480
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.90518743 eV

  energy without entropy =    -1175.90518743  energy(sigma->0) =    -1175.90518743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1118       2 -72.0241       3 -71.9963       4 -72.5358       5 -72.5632
       6 -72.0503       7 -72.4692       8 -72.4489       9 -72.0362      10 -72.1094
      11 -72.4351      12 -72.4831      13 -72.4336      14 -72.4634      15 -72.4204
      16 -72.4863      17 -72.4589      18 -72.4394      19 -72.4191      20 -72.5112
      21 -72.4568      22 -72.4445      23 -72.4364      24 -72.3221      25 -72.3619
      26 -72.4414      27 -72.1652      28 -72.4351      29 -72.4380      30 -72.5505
      31 -72.4423      32 -72.5083      33 -72.1393      34 -72.3840      35 -72.4149
      36 -63.8670      37 -64.0503      38 -64.0498      39 -64.1256      40 -64.1582
      41 -64.1347      42 -64.0583      43 -64.1957      44 -64.0903      45 -69.1479
      46 -63.8267      47 -64.6601      48 -64.2089      49 -64.1373      50 -64.1597
      51 -64.0923      52 -64.1397      53 -64.1361      54 -63.9198      55 -64.1138
      56 -64.1168      57 -64.1598      58 -64.1474      59 -64.1223      60 -64.0976
      61 -64.0703      62 -64.1956      63 -69.1644      64 -64.1165      65 -64.1788
      66 -64.7037      67 -64.1849      68 -64.1705      69 -63.9546      70 -64.1319
      71 -64.1200      72 -64.1539      73 -64.1752      74 -64.1490      75 -64.1674
      76 -64.1341      77 -64.1370      78 -64.1655      79 -64.0143      80 -64.1147
      81 -64.4694      82 -64.2232      83 -64.2160      84 -64.2292      85 -64.0954
      86 -64.1438      87 -63.9264      88 -64.0538      89 -64.0753      90 -64.1899
      91 -64.1505      92 -64.1704      93 -64.1504      94 -64.0714      95 -64.1185
      96 -64.0616      97 -64.1395      98 -64.0980      99 -64.3486     100 -64.0212
     101 -64.1732     102 -64.3395     103 -64.0810     104 -64.1586     105 -64.2035
     106 -64.0717     107 -64.1277
 
 
 
 E-fermi :   2.4218     XC(G=0):  -8.7424     alpha+bet :-12.3988

 Fermi energy:         2.4217612198

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5209      1.00000
      2     -58.5179      1.00000
      3     -58.4925      1.00000
      4     -58.4751      1.00000
      5     -58.4681      1.00000
      6     -58.4527      1.00000
      7     -58.4484      1.00000
      8     -58.4343      1.00000
      9     -58.4266      1.00000
     10     -58.4253      1.00000
     11     -58.4232      1.00000
     12     -58.4224      1.00000
     13     -58.4127      1.00000
     14     -58.4125      1.00000
     15     -58.4088      1.00000
     16     -58.4062      1.00000
     17     -58.4020      1.00000
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    568      10.2184      0.00000
 Fermi energy:         2.4217612198

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5203      1.00000
      2     -58.5181      1.00000
      3     -58.4925      1.00000
      4     -58.4751      1.00000
      5     -58.4680      1.00000
      6     -58.4523      1.00000
      7     -58.4484      1.00000
      8     -58.4343      1.00000
      9     -58.4267      1.00000
     10     -58.4253      1.00000
     11     -58.4232      1.00000
     12     -58.4224      1.00000
     13     -58.4131      1.00000
     14     -58.4126      1.00000
     15     -58.4089      1.00000
     16     -58.4063      1.00000
     17     -58.4021      1.00000
     18     -58.4010      1.00000
     19     -58.3993      1.00000
     20     -58.3936      1.00000
     21     -58.3884      1.00000
     22     -58.3814      1.00000
     23     -58.3806      1.00000
     24     -58.3780      1.00000
     25     -58.3492      1.00000
     26     -58.3193      1.00000
     27     -58.2997      1.00000
     28     -58.1886      1.00000
     29     -58.1195      1.00000
     30     -58.1073      1.00000
     31     -58.0845      1.00000
     32     -58.0784      1.00000
     33     -58.0687      1.00000
     34     -58.0586      1.00000
     35     -58.0547      1.00000
     36     -33.2991      1.00000
     37     -33.2904      1.00000
     38     -33.2778      1.00000
     39     -33.2691      1.00000
     40     -33.2557      1.00000
     41     -33.2476      1.00000
     42     -33.2426      1.00000
     43     -33.2249      1.00000
     44     -33.2150      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.819 -19.160   0.018   0.006   0.001  -0.023  -0.006  -0.001
-19.160   7.130   0.010   0.001   0.001   0.002   0.001   0.000
  0.018   0.010 -23.117   0.042  -0.001   7.518  -0.030   0.001
  0.006   0.001   0.042 -23.166  -0.003  -0.030   7.554   0.002
  0.001   0.001  -0.001  -0.003 -23.169   0.001   0.002   7.556
 -0.023   0.002   7.518  -0.030   0.001   6.406   0.012  -0.000
 -0.006   0.001  -0.030   7.554   0.002   0.012   6.390  -0.001
 -0.001   0.000   0.001   0.002   7.556  -0.000  -0.001   6.386
 -0.001  -0.000   0.000   0.000   0.010  -0.000  -0.000  -0.009
  0.020   0.018   0.022   0.015   0.000  -0.009  -0.012  -0.000
 -0.005  -0.007  -0.017  -0.000  -0.001   0.010  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.004  -0.000  -0.001  -0.001
 -0.014  -0.009  -0.034  -0.013   0.002   0.019   0.004  -0.001
 -0.001  -0.000   0.000   0.000   0.013  -0.000  -0.000  -0.012
  0.026   0.022   0.027   0.019   0.000  -0.011  -0.015  -0.000
 -0.007  -0.009  -0.021  -0.000  -0.001   0.012  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.005  -0.000  -0.001  -0.001
 -0.018  -0.010  -0.042  -0.016   0.003   0.024   0.005  -0.002
 pseudopotential strength for first ion, spin component:           2
 -4.819 -19.159   0.018   0.006   0.001  -0.023  -0.006  -0.001
-19.159   7.128   0.010   0.001   0.001   0.002   0.001   0.000
  0.018   0.010 -23.115   0.042  -0.001   7.517  -0.030   0.001
  0.006   0.001   0.042 -23.165  -0.003  -0.030   7.553   0.002
  0.001   0.001  -0.001  -0.003 -23.168   0.001   0.002   7.555
 -0.023   0.002   7.517  -0.030   0.001   6.406   0.012  -0.000
 -0.006   0.001  -0.030   7.553   0.002   0.012   6.390  -0.001
 -0.001   0.000   0.001   0.002   7.555  -0.000  -0.001   6.386
 -0.000  -0.000   0.001   0.000   0.010  -0.001  -0.000  -0.009
  0.021   0.018   0.023   0.015   0.000  -0.009  -0.012  -0.000
 -0.005  -0.007  -0.017  -0.001  -0.001   0.010  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.004  -0.000  -0.001  -0.001
 -0.015  -0.009  -0.035  -0.014   0.002   0.019   0.004  -0.001
 -0.001  -0.001   0.001   0.000   0.013  -0.001  -0.000  -0.012
  0.026   0.021   0.028   0.019   0.000  -0.011  -0.015  -0.000
 -0.007  -0.009  -0.021  -0.001  -0.001   0.012  -0.001   0.001
 -0.002  -0.001   0.000   0.001  -0.005  -0.000  -0.001  -0.001
 -0.018  -0.010  -0.043  -0.016   0.003   0.024   0.005  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.135   0.001   0.000   0.000  -0.001   0.000  -0.000  -0.001   0.035  -0.014  -0.002  -0.028   0.001  -0.031   0.012
 -0.135   1.556  -0.004  -0.000  -0.000  -0.103  -0.009  -0.009  -0.015   0.479  -0.265  -0.027  -0.269   0.011  -0.297   0.174
  0.001  -0.004   1.963   0.000   0.000  -0.076   0.003  -0.000  -0.000  -0.075   0.038  -0.000   0.085   0.000   0.066  -0.032
  0.000  -0.000   0.000   1.963   0.000   0.003  -0.082  -0.000  -0.000   0.002   0.018   0.000   0.060  -0.000  -0.003  -0.016
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022  -0.000   0.003   0.049  -0.005  -0.021  -0.000  -0.003
 -0.001  -0.103  -0.076   0.003  -0.000   0.230   0.023  -0.001  -0.010  -0.431   0.184   0.003   0.413   0.007   0.273  -0.112
  0.000  -0.009   0.003  -0.082  -0.000   0.023   0.192  -0.002   0.000  -0.020   0.060   0.000   0.291  -0.000   0.010  -0.037
 -0.000  -0.009  -0.000  -0.000  -0.082  -0.001  -0.002   0.208   0.071   0.002   0.019   0.314  -0.028  -0.053  -0.001  -0.013
 -0.001  -0.015  -0.000  -0.000   0.022  -0.010   0.000   0.071   3.123   0.000   0.040   0.588   0.073  -1.862  -0.004  -0.028
  0.035   0.479  -0.075   0.002  -0.000  -0.431  -0.020   0.002   0.000   4.141  -0.581  -0.005  -1.185  -0.004  -2.568   0.358
 -0.014  -0.265   0.038   0.018   0.003   0.184   0.060   0.019   0.040  -0.581   8.522   0.048   0.436  -0.028   0.354  -5.546
 -0.002  -0.027  -0.000   0.000   0.049   0.003   0.000   0.314   0.588  -0.005   0.048   3.250  -0.115  -0.378   0.003  -0.032
 -0.028  -0.269   0.085   0.060  -0.005   0.413   0.291  -0.028   0.073  -1.185   0.436  -0.115  10.248  -0.051   0.763  -0.301
  0.001   0.011   0.000  -0.000  -0.021   0.007  -0.000  -0.053  -1.862  -0.004  -0.028  -0.378  -0.051   1.115   0.004   0.020
 -0.031  -0.297   0.066  -0.003  -0.000   0.273   0.010  -0.001  -0.004  -2.568   0.354   0.003   0.763   0.004   1.618  -0.231
  0.012   0.174  -0.032  -0.016  -0.003  -0.112  -0.037  -0.013  -0.028   0.358  -5.546  -0.032  -0.301   0.020  -0.231   3.652
  0.001   0.018  -0.000  -0.000  -0.046  -0.001   0.001  -0.209  -0.379   0.003  -0.032  -2.063   0.080   0.247  -0.002   0.021
  0.025   0.166  -0.072  -0.053   0.004  -0.259  -0.201   0.019  -0.051   0.760  -0.303   0.079  -6.782   0.036  -0.507   0.214
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.003  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.003  -0.001  -0.001   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.005  -0.002   0.001  -0.005  -0.001  -0.003   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002  -0.000  -0.001   0.002   0.001   0.001   0.001
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.000  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.002  -0.001   0.004   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.001  -0.003   0.001  -0.001   0.002   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.001  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.230   6.315   1.685  10.230
    2        2.256   6.331   1.797  10.384
    3        2.259   6.333   1.811  10.402
    4        2.227   6.313   1.608  10.148
    5        2.226   6.312   1.604  10.142
    6        2.234   6.323   1.710  10.266
    7        2.229   6.318   1.619  10.167
    8        2.230   6.320   1.620  10.170
    9        2.250   6.323   1.760  10.333
   10        2.233   6.307   1.666  10.205
   11        2.228   6.299   1.659  10.186
   12        2.230   6.319   1.629  10.178
   13        2.231   6.321   1.623  10.175
   14        2.230   6.319   1.620  10.169
   15        2.229   6.318   1.623  10.171
   16        2.227   6.314   1.611  10.152
   17        2.229   6.318   1.618  10.164
   18        2.234   6.332   1.660  10.226
   19        2.231   6.324   1.639  10.193
   20        2.230   6.319   1.618  10.167
   21        2.234   6.327   1.632  10.193
   22        2.228   6.315   1.618  10.161
   23        2.231   6.321   1.622  10.174
   24        2.234   6.328   1.649  10.211
   25        2.230   6.321   1.617  10.167
   26        2.228   6.315   1.619  10.163
   27        2.246   6.318   1.750  10.313
   28        2.231   6.322   1.629  10.181
   29        2.231   6.324   1.629  10.184
   30        2.227   6.295   1.650  10.172
   31        2.230   6.320   1.620  10.170
   32        2.228   6.315   1.614  10.157
   33        2.233   6.315   1.661  10.210
   34        2.231   6.322   1.624  10.177
   35        2.232   6.323   1.630  10.185
   36        1.588   3.535   0.000   5.123
   37        1.579   3.524   0.000   5.103
   38        1.573   3.526   0.000   5.099
   39        1.576   3.555   0.000   5.132
   40        1.576   3.549   0.000   5.125
   41        1.576   3.548   0.000   5.124
   42        1.575   3.546   0.000   5.121
   43        1.577   3.556   0.000   5.133
   44        1.577   3.550   0.000   5.126
   45        1.620   3.383   0.000   5.002
   46        1.594   3.486   0.000   5.080
   47        1.584   3.563   0.000   5.147
   48        1.574   3.548   0.000   5.122
   49        1.574   3.550   0.000   5.125
   50        1.575   3.546   0.000   5.121
   51        1.577   3.554   0.000   5.131
   52        1.576   3.554   0.000   5.130
   53        1.576   3.549   0.000   5.125
   54        1.589   3.534   0.000   5.123
   55        1.576   3.555   0.000   5.132
   56        1.577   3.558   0.000   5.135
   57        1.574   3.523   0.000   5.098
   58        1.577   3.552   0.000   5.129
   59        1.576   3.545   0.000   5.121
   60        1.578   3.531   0.000   5.109
   61        1.576   3.546   0.000   5.121
   62        1.576   3.554   0.000   5.130
   63        1.621   3.373   0.000   4.994
   64        1.576   3.549   0.000   5.125
   65        1.575   3.548   0.000   5.122
   66        1.584   3.568   0.000   5.153
   67        1.576   3.550   0.000   5.126
   68        1.576   3.551   0.000   5.127
   69        1.598   3.501   0.000   5.099
   70        1.577   3.558   0.000   5.135
   71        1.574   3.546   0.000   5.120
   72        1.576   3.549   0.000   5.125
   73        1.577   3.554   0.000   5.132
   74        1.576   3.553   0.000   5.129
   75        1.575   3.545   0.000   5.121
   76        1.576   3.548   0.000   5.124
   77        1.576   3.553   0.000   5.129
   78        1.577   3.557   0.000   5.134
   79        1.575   3.550   0.000   5.125
   80        1.577   3.553   0.000   5.130
   81        1.579   3.551   0.000   5.130
   82        1.576   3.554   0.000   5.131
   83        1.578   3.560   0.000   5.138
   84        1.576   3.552   0.000   5.128
   85        1.576   3.550   0.000   5.126
   86        1.576   3.547   0.000   5.122
   87        1.577   3.547   0.000   5.124
   88        1.576   3.550   0.000   5.126
   89        1.577   3.551   0.000   5.128
   90        1.577   3.553   0.000   5.130
   91        1.576   3.553   0.000   5.130
   92        1.576   3.551   0.000   5.127
   93        1.576   3.553   0.000   5.129
   94        1.575   3.541   0.000   5.116
   95        1.576   3.551   0.000   5.127
   96        1.577   3.549   0.000   5.125
   97        1.576   3.559   0.000   5.135
   98        1.575   3.544   0.000   5.119
   99        1.579   3.541   0.000   5.120
  100        1.578   3.549   0.000   5.127
  101        1.575   3.548   0.000   5.123
  102        1.579   3.565   0.000   5.144
  103        1.577   3.549   0.000   5.126
  104        1.576   3.550   0.000   5.127
  105        1.578   3.563   0.000   5.141
  106        1.576   3.546   0.000   5.122
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.805 476.263  57.743 725.812



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.003   0.003
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.012   0.000   0.012
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.014   0.000   0.014
   46        0.001   0.012   0.000   0.013
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.001   0.000  -0.001
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000   0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.017   0.000  -0.018
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.006   0.000   0.006
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.016   0.000  -0.016
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.006
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1204: real time    0.1210
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORHF :  cpu time  115.6800: real time  116.6102
    FORNL :  cpu time    0.8088: real time    0.8089
    STRESS:  cpu time    2.5085: real time    2.5104
    FORCOR:  cpu time    0.3469: real time    0.3468
    FORHAR:  cpu time    0.0451: real time    0.0451
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21496.49261-21428.56468-15038.23726   177.58241   422.45580   414.46365
  Hartree  7262.91063  7295.91882 11478.49384    67.13500   245.10643   253.70367
  E(xc)   -3310.81885 -3310.64865 -3309.79688     0.32749     0.40656     0.32415
  Local     -53.96516  -148.61994-10669.30709  -221.48061  -655.16825  -657.46442
  n-local -1037.76892 -1038.90019 -1033.32746    -2.35420    -4.50527    -2.67803
  augment  2308.33337  2308.11055  2302.24524    -1.45466     0.85724     0.31602
  Kinetic 15838.74202 15831.41860 15780.36926   -17.99366    -5.85925    -4.54982
  Fock    -2681.80928 -2682.02712 -2679.93253    -0.53287    -1.94325    -1.24118
  -------------------------------------------------------------------------------------
  Total      -1.62557    -4.06939    -0.24965     1.22891     1.35000     2.87405
  in kB      -2.12119    -5.31009    -0.32576     1.60359     1.76159     3.75031
  external pressure =       -2.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.237E+02 0.103E+03 0.155E+02   0.237E+02 -.103E+03 -.155E+02   -.148E+00 -.238E+01 -.439E+00   0.214E-02 -.208E-01 0.547E-02
   0.660E+01 -.204E+03 0.372E+02   -.687E+01 0.201E+03 -.385E+02   -.230E+00 -.225E+01 -.111E+01   0.622E-02 -.212E-02 0.120E-01
   0.198E+03 -.722E+01 -.148E+02   -.196E+03 0.757E+01 0.161E+02   0.214E+01 0.167E+00 0.169E+01   0.171E-02 0.177E-01 0.329E-02
   0.292E+02 0.420E+02 0.130E+02   -.295E+02 -.420E+02 -.129E+02   0.101E+00 -.195E-01 0.224E+00   -.245E-02 -.220E-01 0.149E-02
   0.453E+02 -.490E+02 -.581E+01   -.450E+02 0.486E+02 0.563E+01   0.327E+00 -.307E+00 -.676E-01   -.241E-02 0.202E-02 0.241E-02
   -.770E+02 0.570E+01 0.127E+02   0.773E+02 -.593E+01 -.132E+02   0.286E+01 -.119E+00 0.660E+00   0.187E-02 0.219E-01 0.335E-02
   -.103E+02 0.138E+02 0.119E+01   0.106E+02 -.140E+02 -.106E+01   0.335E+00 -.376E+00 0.283E-01   0.300E-03 -.192E-01 0.257E-03
   -.570E+02 -.270E+02 -.723E+01   0.568E+02 0.272E+02 0.719E+01   -.106E+00 -.614E-01 -.252E+00   -.731E-02 -.723E-04 0.169E-02
   0.965E+01 0.140E+02 -.283E+03   -.102E+02 -.136E+02 0.280E+03   -.269E+00 0.159E+01 -.154E+01   0.455E-02 0.292E-01 0.639E-02
   -.140E+02 0.606E+02 -.153E+03   0.140E+02 -.626E+02 0.154E+03   -.263E+00 -.174E+01 0.916E+00   0.205E-02 -.203E-02 0.921E-02
   0.506E+01 -.948E+02 -.351E+02   -.521E+01 0.922E+02 0.338E+02   0.183E+00 -.233E+01 -.113E+00   0.569E-02 -.257E-01 0.412E-02
   0.591E+02 -.206E+02 -.357E+02   -.591E+02 0.205E+02 0.362E+02   0.107E+00 0.393E+00 0.379E+00   0.763E-02 0.242E-01 0.416E-02
   0.436E+02 0.233E+02 -.626E+02   -.438E+02 -.234E+02 0.624E+02   -.362E+00 0.189E+00 -.414E+00   0.255E-03 -.375E-02 0.189E-02
   0.309E+02 -.207E+01 -.270E+02   -.306E+02 0.218E+01 0.270E+02   0.185E+00 0.187E-01 -.167E+00   0.337E-02 -.192E-01 0.706E-02
   -.560E+02 -.234E+02 -.311E+02   0.560E+02 0.235E+02 0.315E+02   0.129E+00 -.116E+00 0.360E+00   -.897E-02 0.204E-01 0.421E-02
   -.182E+02 0.251E+02 -.329E+02   0.183E+02 -.254E+02 0.326E+02   0.269E+00 -.702E-01 -.120E+00   -.292E-02 0.172E-02 0.926E-02
   -.187E+02 -.371E+01 -.945E+01   0.189E+02 0.386E+01 0.936E+01   0.371E+00 -.185E+00 0.152E+00   -.769E-02 -.219E-01 0.684E-02
   0.237E+02 -.222E+02 0.877E+01   -.231E+02 0.214E+02 -.853E+01   0.896E+00 -.539E+00 0.224E+00   0.110E-01 0.200E-01 -.609E-02
   -.527E+01 0.195E+02 0.276E+01   0.487E+01 -.187E+02 -.228E+01   -.851E+00 0.477E+00 0.193E+00   0.381E-02 -.200E-02 -.559E-02
   0.183E+02 0.149E+01 -.136E+02   -.184E+02 -.129E+01 0.134E+02   0.605E-01 -.216E+00 -.892E-01   0.348E-02 -.238E-01 -.612E-02
   0.140E+02 -.230E+02 0.659E+01   -.138E+02 0.227E+02 -.667E+01   0.739E-01 -.264E+00 -.107E+00   -.486E-02 0.183E-01 -.266E-02
   0.757E+01 0.163E+02 0.258E+02   -.761E+01 -.159E+02 -.256E+02   0.718E-01 -.958E-01 0.532E+00   -.706E-02 -.461E-02 0.805E-03
   -.139E+01 -.115E+02 0.347E+01   0.136E+01 0.111E+02 -.345E+01   0.465E-01 -.384E+00 0.750E-01   -.205E-02 -.152E-01 0.898E-04
   -.244E+02 -.214E+01 -.155E+02   0.237E+02 0.270E+01 0.151E+02   -.597E+00 0.776E+00 -.392E+00   -.696E-02 0.151E-01 -.686E-02
   0.350E+01 0.693E+01 -.377E+01   -.323E+01 -.725E+01 0.354E+01   0.424E+00 -.140E+00 0.152E-01   0.334E-02 0.475E-02 -.286E-02
   -.304E+02 -.688E+01 -.333E+02   0.301E+02 0.700E+01 0.332E+02   -.170E+00 0.211E+00 -.366E+00   0.207E-02 -.194E-01 -.618E-02
   -.147E+02 -.710E+01 0.297E+03   0.144E+02 0.735E+01 -.293E+03   -.191E+01 0.221E+00 0.128E+01   -.157E-02 0.166E-01 -.866E-02
   0.432E+01 0.510E+02 0.252E+02   -.439E+01 -.507E+02 -.257E+02   -.769E-01 -.137E+00 -.449E+00   -.215E-02 -.270E-01 -.553E-02
   0.170E+02 -.362E+02 0.385E+02   -.169E+02 0.365E+02 -.385E+02   0.137E+00 0.140E+00 -.289E+00   0.528E-02 0.592E-02 -.535E-02
   0.124E+03 0.212E+02 0.433E+02   -.120E+03 -.206E+02 -.422E+02   0.207E+01 0.511E+00 0.302E+00   -.777E-02 0.162E-01 -.415E-02
   0.893E+00 0.229E+02 0.550E+01   -.883E+00 -.230E+02 -.527E+01   0.885E-01 0.482E-01 -.247E+00   -.294E-02 -.205E-01 -.696E-02
   0.894E+01 -.175E+02 0.204E+02   -.898E+01 0.176E+02 -.205E+02   0.240E+00 0.384E-01 0.127E+00   -.419E-02 0.589E-02 -.224E-02
   -.731E+02 -.659E+01 0.126E+03   0.750E+02 0.649E+01 -.127E+03   0.152E+01 -.619E-02 -.141E+01   0.512E-02 0.207E-01 -.148E-01
   -.147E+02 0.181E+02 0.319E+02   0.147E+02 -.184E+02 -.317E+02   0.294E+00 -.265E+00 0.221E+00   0.577E-02 -.220E-01 -.810E-02
   -.343E+02 -.414E+02 0.599E+02   0.342E+02 0.417E+02 -.597E+02   0.203E-01 0.178E+00 0.325E+00   -.132E-02 0.305E-02 -.228E-02
   0.202E+02 0.519E+01 -.126E+03   -.219E+02 -.428E+01 0.129E+03   0.158E+01 -.594E+00 -.288E+01   -.129E-02 0.107E-01 0.888E-04
   -.701E+01 0.979E+02 0.808E+02   0.752E+01 -.107E+03 -.879E+02   -.503E+00 0.776E+01 0.626E+01   0.172E-02 -.951E-02 0.126E-01
   -.479E+01 -.411E+02 0.651E+02   0.609E+01 0.393E+02 -.728E+02   -.124E+01 0.159E+01 0.692E+01   0.455E-02 -.121E-02 0.394E-02
   0.473E+02 -.140E+02 0.633E+02   -.481E+02 0.153E+02 -.709E+02   0.723E+00 -.108E+01 0.655E+01   0.158E-02 0.777E-02 0.308E-02
   0.258E+02 0.813E+01 0.776E+02   -.268E+02 -.751E+01 -.840E+02   0.953E+00 -.493E+00 0.569E+01   -.335E-02 -.792E-02 0.640E-02
   0.271E+02 -.149E+02 0.887E+02   -.278E+02 0.154E+02 -.963E+02   0.644E+00 -.508E+00 0.668E+01   0.766E-03 0.287E-02 0.404E-02
   -.207E+02 0.491E+01 0.745E+02   0.193E+02 -.539E+01 -.817E+02   0.135E+01 0.496E+00 0.641E+01   -.788E-02 0.818E-02 0.304E-02
   -.242E+01 0.151E+02 0.883E+02   0.155E+01 -.158E+02 -.952E+02   0.812E+00 0.732E+00 0.593E+01   -.372E-02 -.108E-01 0.222E-02
   -.317E+01 -.836E+01 0.983E+02   0.147E+01 0.810E+01 -.106E+03   0.157E+01 0.247E+00 0.697E+01   -.861E-02 -.804E-03 0.103E-02
   0.161E+03 0.104E+03 -.123E+01   -.199E+03 -.148E+03 -.836E+01   0.317E+02 0.364E+02 0.807E+01   -.698E-03 0.105E-01 0.516E-02
   -.198E+02 0.266E+03 -.164E+03   0.197E+02 -.284E+03 0.176E+03   0.113E+00 0.161E+02 -.109E+02   -.428E-02 0.487E-03 0.562E-02
   0.776E+01 0.578E+02 -.665E+02   -.889E+01 -.677E+02 0.715E+02   0.103E+01 0.862E+01 -.459E+01   0.255E-03 -.128E-01 0.677E-02
   0.680E+02 -.224E+02 -.129E+03   -.704E+02 0.213E+02 0.138E+03   0.208E+01 0.835E+00 -.736E+01   0.418E-02 0.989E-02 0.635E-02
   0.922E+02 0.384E+02 -.113E+03   -.960E+02 -.380E+02 0.120E+03   0.334E+01 -.325E+00 -.570E+01   -.982E-03 0.184E-02 0.305E-02
   -.521E+01 0.463E+01 -.975E+02   0.697E+01 -.508E+01 0.104E+03   -.172E+01 0.428E+00 -.606E+01   0.394E-02 -.895E-02 -.257E-02
   -.204E+02 -.276E+02 -.112E+03   0.184E+02 0.285E+02 0.120E+03   0.185E+01 -.656E+00 -.724E+01   -.184E-02 0.944E-02 -.175E-02
   -.375E+02 0.285E+02 -.971E+02   0.380E+02 -.291E+02 0.104E+03   -.544E+00 0.486E+00 -.571E+01   0.325E-02 0.324E-03 0.141E-02
   -.134E+02 0.949E+01 -.105E+03   0.137E+02 -.106E+02 0.113E+03   -.265E+00 0.713E+00 -.670E+01   -.271E-02 -.109E-01 0.243E-02
   -.822E+01 -.146E+02 0.132E+03   0.654E+01 0.161E+02 -.136E+03   0.173E+01 -.133E+01 0.384E+01   -.161E-02 0.174E-01 -.576E-02
   -.686E+01 0.319E+02 -.707E+02   0.706E+01 -.316E+02 0.776E+02   -.213E+00 -.332E+00 -.600E+01   0.336E-02 -.836E-02 0.223E-02
   -.515E+00 -.564E+02 -.722E+02   0.766E+00 0.581E+02 0.803E+02   -.246E+00 -.153E+01 -.690E+01   0.201E-02 0.692E-02 -.504E-02
   0.481E+02 -.195E+01 -.792E+02   -.472E+02 0.196E+01 0.884E+02   -.945E+00 -.544E-01 -.802E+01   0.293E-02 0.928E-02 0.101E-02
   0.135E+02 0.159E+02 -.927E+02   -.135E+02 -.156E+02 0.101E+03   -.134E-01 -.199E+00 -.696E+01   -.138E-02 -.144E-01 -.143E-02
   0.286E+01 -.134E+02 -.869E+02   -.198E+01 0.130E+02 0.943E+02   -.744E+00 0.261E+00 -.661E+01   0.210E-02 0.574E-02 -.107E-02
   -.723E+02 0.297E+01 -.764E+02   0.792E+02 -.311E+01 0.831E+02   -.598E+01 0.976E-01 -.581E+01   -.248E-02 0.115E-01 -.465E-02
   -.124E+02 -.206E+01 -.958E+02   0.132E+02 0.315E+01 0.103E+03   -.779E+00 -.984E+00 -.681E+01   0.570E-03 -.932E-02 -.298E-02
   -.127E+02 -.953E+00 -.786E+02   0.131E+02 -.111E+00 0.851E+02   -.401E+00 0.920E+00 -.566E+01   -.193E-03 -.236E-04 -.127E-02
   -.896E+02 -.196E+03 -.717E+01   0.124E+03 0.243E+03 0.161E+02   -.288E+02 -.398E+02 -.739E+01   -.995E-03 0.121E-01 0.419E-02
   0.178E+02 0.193E+02 0.119E+03   -.182E+02 -.170E+02 -.127E+03   0.370E+00 -.203E+01 0.716E+01   0.404E-03 -.954E-02 -.160E-02
   0.234E+02 -.539E+02 0.128E+03   -.230E+02 0.554E+02 -.137E+03   -.199E+00 -.128E+01 0.762E+01   0.685E-02 0.230E-03 0.168E-02
   -.508E+02 -.114E+02 0.667E+02   0.608E+02 0.128E+02 -.709E+02   -.864E+01 -.138E+01 0.373E+01   -.257E-02 0.129E-01 -.792E-03
   -.738E+00 0.260E+02 0.110E+03   0.145E+01 -.274E+02 -.118E+03   -.666E+00 0.124E+01 0.675E+01   0.207E-03 -.100E-01 -.923E-04
   -.140E+00 -.260E+02 0.911E+02   0.783E+00 0.276E+02 -.976E+02   -.629E+00 -.152E+01 0.576E+01   -.745E-03 0.451E-02 0.676E-02
   -.283E+03 0.416E+02 0.179E+03   0.303E+03 -.446E+02 -.191E+03   -.170E+02 0.268E+01 0.110E+02   0.277E-02 0.866E-02 -.193E-02
   -.253E+02 0.156E+02 0.104E+03   0.260E+02 -.140E+02 -.111E+03   -.627E+00 -.140E+01 0.565E+01   0.315E-03 -.101E-01 0.106E-02
   -.313E+02 -.100E+03 0.122E+03   0.303E+02 0.105E+03 -.129E+03   0.682E+00 -.407E+01 0.596E+01   -.278E-02 0.537E-02 0.456E-03
   0.651E+01 -.449E+02 0.160E+03   -.669E+01 0.458E+02 -.168E+03   0.271E+00 -.608E+00 0.758E+01   -.194E-02 0.865E-02 -.135E-01
   -.163E+02 0.372E+02 0.159E+03   0.179E+02 -.374E+02 -.167E+03   -.138E+01 0.221E+00 0.687E+01   -.490E-02 0.362E-03 -.913E-02
   0.103E+02 -.794E+00 0.105E+03   -.109E+02 0.938E+00 -.112E+03   0.504E+00 -.104E+00 0.587E+01   -.120E-02 -.800E-02 0.666E-03
   0.302E+02 -.314E+02 0.127E+03   -.316E+02 0.325E+02 -.136E+03   0.110E+01 -.657E+00 0.702E+01   -.532E-03 0.105E-01 0.208E-02
   0.266E+02 0.869E+01 0.966E+02   -.277E+02 -.765E+01 -.102E+03   0.908E+00 -.966E+00 0.515E+01   0.294E-03 -.376E-02 -.262E-02
   0.796E+01 -.245E+01 0.106E+03   -.856E+01 0.251E+01 -.113E+03   0.516E+00 0.791E-01 0.587E+01   0.127E-02 -.705E-02 0.175E-02
   -.223E+02 -.378E+02 0.151E+03   0.222E+02 0.395E+02 -.160E+03   0.158E-01 -.135E+01 0.724E+01   0.262E-02 0.731E-02 -.538E-02
   0.692E+01 0.387E+02 0.131E+03   -.917E+01 -.398E+02 -.138E+03   0.201E+01 0.647E+00 0.594E+01   0.477E-02 -.113E-02 -.923E-02
   -.213E+02 0.322E+01 0.114E+03   0.228E+02 -.347E+01 -.122E+03   -.139E+01 -.471E-02 0.685E+01   0.707E-02 -.574E-02 0.237E-02
   -.196E+02 -.793E+01 -.117E+03   0.208E+02 0.840E+01 0.130E+03   -.108E+01 -.238E+00 -.116E+02   0.520E-02 0.633E-02 -.165E-01
   -.434E+01 0.685E+01 -.866E+02   0.530E+01 -.656E+01 0.924E+02   -.885E+00 -.190E+00 -.507E+01   0.259E-02 -.126E-01 -.430E-02
   0.142E+02 0.986E+01 -.922E+02   -.149E+02 -.118E+02 0.986E+02   0.669E+00 0.155E+01 -.557E+01   0.365E-02 0.501E-02 -.697E-02
   0.269E+02 0.105E+01 -.888E+02   -.280E+02 -.170E+01 0.968E+02   0.940E+00 0.561E+00 -.711E+01   -.444E-02 0.741E-02 -.104E-02
   0.129E+02 0.212E+02 -.861E+02   -.139E+02 -.221E+02 0.923E+02   0.978E+00 0.546E+00 -.547E+01   -.406E-02 -.110E-01 -.770E-03
   -.174E+02 0.776E+01 -.985E+02   0.193E+02 -.909E+01 0.106E+03   -.175E+01 0.108E+01 -.689E+01   0.271E-02 0.174E-02 0.262E-03
   -.705E+00 -.148E+02 -.641E+02   0.365E+00 0.162E+02 0.689E+02   0.334E+00 -.108E+01 -.431E+01   0.201E-02 0.742E-02 -.762E-02
   -.900E+01 0.746E+01 -.112E+03   0.918E+01 -.751E+01 0.121E+03   -.174E+00 0.110E+00 -.735E+01   0.425E-02 -.125E-01 -.525E-02
   0.985E+01 -.175E+02 -.113E+03   -.118E+02 0.191E+02 0.121E+03   0.175E+01 -.142E+01 -.731E+01   -.766E-02 0.547E-02 -.466E-02
   0.387E+02 -.135E+02 -.163E+03   -.398E+02 0.137E+02 0.172E+03   0.911E+00 -.295E+00 -.780E+01   0.614E-02 0.182E-01 -.638E-03
   0.354E+02 0.228E+02 -.149E+03   -.369E+02 -.230E+02 0.156E+03   0.132E+01 0.274E+00 -.663E+01   -.374E-03 -.526E-02 0.163E-02
   0.159E+02 -.246E+02 -.114E+03   -.156E+02 0.261E+02 0.121E+03   -.256E+00 -.118E+01 -.617E+01   0.202E-02 -.162E-01 0.212E-02
   -.133E+00 -.364E+01 -.102E+03   0.542E+00 0.303E+01 0.109E+03   -.462E+00 0.547E+00 -.573E+01   -.265E-02 0.110E-01 0.366E-03
   0.108E+01 -.150E+01 -.127E+03   -.124E+01 0.242E+01 0.136E+03   0.223E+00 -.844E+00 -.796E+01   -.813E-03 0.213E-03 0.142E-03
   -.134E+02 0.160E+01 -.111E+03   0.147E+02 -.153E+01 0.119E+03   -.843E+00 -.490E-01 -.669E+01   -.269E-03 -.104E-01 0.118E-02
   -.394E+02 0.220E+02 -.162E+03   0.396E+02 -.248E+02 0.170E+03   -.130E+00 0.256E+01 -.679E+01   -.344E-02 0.108E-01 0.344E-02
   -.266E+02 -.921E+01 -.127E+03   0.268E+02 0.118E+02 0.133E+03   -.317E+00 -.222E+01 -.523E+01   -.255E-03 -.167E-02 0.769E-02
   -.288E+02 -.352E+02 -.104E+03   0.295E+02 0.376E+02 0.111E+03   -.506E+00 -.209E+01 -.557E+01   -.103E-02 -.171E-01 0.199E-02
   -.470E+01 0.280E+02 0.133E+03   0.511E+01 -.304E+02 -.147E+03   -.317E+00 0.218E+01 0.130E+02   0.958E-03 0.101E-01 0.377E-02
   0.765E+01 -.461E+01 0.539E+02   -.877E+01 0.478E+01 -.582E+02   0.962E+00 -.106E+00 0.387E+01   0.183E-02 -.307E-02 -.511E-02
   0.575E+01 -.186E+02 0.847E+02   -.597E+01 0.193E+02 -.922E+02   0.174E-01 -.650E+00 0.665E+01   0.327E-02 -.158E-01 -.489E-02
   -.652E+01 -.716E+01 0.835E+02   0.818E+01 0.697E+01 -.889E+02   -.125E+01 0.167E+00 0.471E+01   0.192E-02 0.113E-01 -.417E-03
   0.141E+02 0.203E+02 0.118E+03   -.149E+02 -.215E+02 -.127E+03   0.787E+00 0.118E+01 0.817E+01   -.109E-02 -.522E-02 0.949E-03
   0.903E+01 -.117E+02 0.100E+03   -.880E+01 0.129E+02 -.108E+03   -.508E+00 -.103E+01 0.677E+01   -.320E-02 -.755E-02 0.216E-02
   -.203E+01 -.283E+02 0.762E+02   0.113E+01 0.306E+02 -.814E+02   0.612E+00 -.223E+01 0.445E+01   -.282E-02 0.120E-01 0.147E-02
   -.153E+02 0.520E+01 0.103E+03   0.163E+02 -.528E+01 -.111E+03   -.848E+00 0.737E-01 0.709E+01   -.430E-03 0.197E-02 0.159E-02
   -.844E+01 0.210E+02 0.902E+02   0.851E+01 -.232E+02 -.970E+02   -.158E+00 0.198E+01 0.605E+01   -.135E-02 -.121E-01 0.398E-02
 -----------------------------------------------------------------------------------------------
   0.263E+02 -.256E+02 0.143E+01   -.604E-13 -.327E-12 -.824E-12   -.898E+01 0.942E+01 -.345E+00   0.680E-02 -.160E-01 -.152E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01854      5.50405      2.39920         0.115989     -0.304456     -0.246321
      0.00992      9.20115      2.43519         0.062921      0.196433     -0.267625
      4.04442      1.92740      2.34364        -0.175772      0.094741     -0.125021
      3.81416      5.66378      2.39866        -0.186613      0.003705     -0.051718
      3.82789      9.44152      2.39620        -0.054747     -0.040565     -0.022601
      7.70965      1.90588      2.39207        -0.222400     -0.207876     -0.113705
      7.60569      5.65516      2.41729        -0.009230      0.089484      0.114281
      7.58003      9.44812      2.37715         0.025608      0.130360      0.034498
     11.30165      0.03474      9.31074        -0.151860     -0.266131     -0.255019
     11.28210      3.59837      0.06487         0.192211      0.008244      0.370520
      0.03267      7.48330      0.00723        -0.172869     -0.015508     -0.203772
      3.78534      0.03704      0.00946        -0.099096     -0.119398     -0.062826
      3.72032      3.81225      9.53920         0.115265     -0.130709      0.041156
      3.79927      7.57102     -0.00636         0.075348      0.078688      0.135876
      7.53726      0.00333      0.01421         0.132535      0.026079     -0.015797
      7.57175      3.78923     -0.00749        -0.207185     -0.172530     -0.134505
      7.58484      7.53442      0.01840        -0.008775      0.248451     -0.149504
      1.98082     11.25551      7.14886        -0.327412     -0.124940     -0.006288
      1.83002      3.80489      7.19905         0.123642      0.169185      0.055071
      1.92327      7.53008      7.18876        -0.037332      0.145590      0.001759
      5.66574     -0.00157      7.17014         0.215778     -0.068122     -0.030973
      5.65333      3.78021      7.22590        -0.023936      0.226241     -0.135163
      5.70310      7.53076      7.20159        -0.002729      0.015365     -0.063429
      9.35151      0.06318      7.12296         0.004629      0.030227      0.169059
      9.45193      3.78660      7.17002        -0.129943     -0.082379     -0.185227
      9.45912      7.58878      7.17476        -0.023898     -0.037224      0.215982
      1.77471      1.89622      4.94101         0.315229     -0.076660      0.562974
      1.91658      5.65267      4.77055         0.050545      0.140770      0.002530
      1.92562      9.41334      4.76040         0.028967      0.071277      0.113663
      5.71120      1.92661      4.80890         0.289228      0.007892     -0.023719
      5.69193      5.67253      4.77962         0.080833     -0.027003      0.259094
      5.71749      9.43447      4.80775        -0.159283      0.007953     -0.058823
      9.53870      1.92663      4.69857         0.037925      0.026521      0.317033
      9.48907      5.68903      4.81722        -0.146444     -0.080529      0.013593
      9.46366      9.47393      4.79898         0.052452      0.009783     -0.049156
     11.23556      1.79627      0.07328         0.073174      0.256890      0.045084
      0.03199      5.72035      0.38108        -0.074955     -0.075885      0.062922
      0.06168      9.62507      0.61759        -0.128343     -0.009780      0.177440
      3.79827      1.90643      0.36978        -0.000436      0.007942     -0.071439
      3.73294      5.67730      0.39734         0.084350      0.043670      0.125427
      3.77659      9.45635      0.42813         0.064748     -0.064022      0.071540
      7.54799      1.90584      0.39459         0.169458      0.097291      0.110557
      7.55353      5.67462      0.43775         0.046799      0.051119     -0.045013
      7.49647      9.43236      0.41207         0.087568      0.022630     -0.028888
      0.53163      0.53700      2.21038        -1.294947     -1.604133     -0.296388
      0.02307      3.77949      1.92453         0.042858      0.250954     -0.373305
     11.29897      7.50211      2.04014         0.045785     -0.118505     -0.208034
      3.75954      0.04797      1.96910        -0.038287     -0.176977      0.006784
      3.70224      3.77853      1.96825         0.032265      0.036371     -0.026980
      3.88168      7.55761      1.99076        -0.206870      0.035822     -0.022248
      7.52244      0.00567      1.96228         0.086568      0.129348     -0.049678
      7.65311      3.79448      1.98708        -0.039735     -0.051361     -0.021251
      7.60311      7.57457      1.99726        -0.011992     -0.294191      0.046065
      0.02378      1.95554      4.61003         0.317019     -0.083427      0.101175
      0.03443      5.63278      4.39358        -0.047407     -0.090624     -0.042763
      0.02730      9.44291      4.37953        -0.036964     -0.069720      0.232416
      3.56686      1.90973      4.11595        -0.100862     -0.048217      0.110703
      3.80366      5.67828      4.37024        -0.023600      0.028834     -0.102888
      3.80737      9.41324      4.38711         0.027177     -0.057924     -0.172280
      7.48786      1.91438      4.41932         0.057351     -0.018649      0.021808
      7.57516      5.72019      4.39776        -0.042054     -0.057303     -0.107363
      7.58297      9.41057      4.36367        -0.052704     -0.010240      0.001636
      1.25939      1.43832      2.44367         1.461316      1.484406      0.405162
      1.91622      5.70092      2.81997         0.030971     -0.095392     -0.073907
      1.90853      9.43819      2.80041         0.159462      0.057513      0.022057
      5.73350      1.97029      2.77891        -0.014317     -0.121245      0.053396
      5.69593      5.60570      2.81234        -0.056326      0.066758     -0.132515
      5.69150      9.50268      2.81352        -0.086798     -0.099832      0.033532
      9.39901      1.76114      2.86784         0.241288      0.127490      0.040049
      9.46573      5.67690      2.83166        -0.060860     -0.057779     -0.100550
      9.48723      9.56455      2.79057        -0.245858     -0.063132     -0.001330
      1.89364     -0.03049      5.16254         0.132559      0.190691      0.139771
      1.91657      3.78711      5.20248         0.044188      0.077107      0.187246
      1.89627      7.53274      5.21401         0.014799      0.020237     -0.005361
      5.63308     -0.00175      5.19903        -0.083493      0.282730     -0.086973
      5.63487      3.78687      5.18876        -0.093411     -0.077993      0.055907
      5.67972      7.55043      5.22108        -0.014089      0.148817     -0.114567
      9.44000      0.01441      5.19416        -0.052706      0.204312     -0.135106
      9.39843      3.81420      5.18999         0.055163     -0.321695     -0.013488
      9.52976      7.58829      5.21148        -0.122228     -0.272965     -0.094789
      1.90842      1.85811      6.79181        -0.028099      0.219587     -0.213471
      1.92660      5.66272      6.80129        -0.050842      0.062837     -0.015434
      1.92248      9.42119      6.76120         0.062805     -0.142277     -0.007041
      5.62182      1.90495      6.75572         0.011297     -0.001757     -0.104095
      5.64055      5.67104      6.78081         0.077434     -0.275064     -0.046792
      5.76891      9.44727      6.79319        -0.106143     -0.101147     -0.155990
      9.41612      1.90316      6.80382         0.048120      0.138569     -0.103835
      9.47247      5.68768      6.77808        -0.026899      0.052678     -0.071747
      9.34716      9.44644      6.75994         0.078275      0.035084     -0.025381
      1.91968      0.01333      9.09923        -0.046356     -0.071447      0.017111
      1.85501      3.73651      9.16234         0.001536      0.112143     -0.033341
      1.90584      7.59337      9.18208         0.061765      0.087491     -0.025421
      5.65658     11.31709      9.16490        -0.126331      0.030882     -0.137485
      5.65184      3.82652      9.17718         0.101882     -0.060083     -0.018140
      5.66436      7.54578      9.16920         0.355677     -0.001605      0.051219
      9.39868     11.23086      9.13034         0.040640      0.079755     -0.094288
      9.44509      3.82736      9.14741        -0.194662      0.010826      0.100015
      9.45434      7.63496      9.19157         0.187445     -0.013268     -0.001115
     -0.00812     11.23739      7.47949         0.052876      0.116118      0.257402
     -0.00056      3.77038      7.51720        -0.017908      0.040034      0.155603
      0.03361      7.57710      7.62062        -0.204536      0.013361      0.045816
      3.79554     11.29642      7.55344         0.231309      0.016632      0.059270
      3.75904      3.75217      7.59376         0.006010      0.116358      0.177948
      3.81193      7.58914      7.59454        -0.375792     -0.078493      0.063948
      7.52720      0.10725      7.58315        -0.198249     -0.177247     -0.052313
      7.53709      3.78601      7.59568         0.056282      0.002550      0.142570
      7.58393      7.47060      7.60908        -0.122742      0.134580      0.105521
 -----------------------------------------------------------------------------------
    total drift:                                0.045568      0.046228      0.054221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.90518743 eV

  energy  without entropy=    -1175.90518743  energy(sigma->0) =    -1175.90518743
 
 d Force = 0.2962485E-01[-0.697E-03, 0.599E-01]  d Energy = 0.2956928E-01 0.556E-04
 d Force = 0.1104113E+00[-0.254E+00, 0.475E+00]  d Ewald  = 0.1112018E+00-0.791E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7820: real time    2.7874


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0603
    FEWALD:  cpu time    0.0034: real time    0.0034

 real space projection operators:
  total allocation   :      26276.55 KBytes
  max/ min on nodes  :       2200.23       2182.28

    ORTHCH:  cpu time    0.3681: real time    0.3814
     LOOP+:  cpu time  613.9594: real time  638.0094


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3208: real time    0.3242
    SETDIJ:  cpu time    2.4224: real time    2.4562
     EDDAV:  cpu time   58.8625: real time   59.7644
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1219
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.7300: real time   62.6690

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1882430E+00  (-0.1130888E+01)
 number of electron     852.0000053 magnetization       0.0000001
 augmentation part      164.0227578 magnetization       0.0006529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26035.45639636
  -exchange      EXHF   =      2657.65111748
  -V(xc)+E(xc)   XCENC  =      3214.07454269
  PAW double counting   =    104299.75178224  -103340.84332779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.22916285
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.71694832 eV

  energy without entropy =    -1175.71694832  energy(sigma->0) =    -1175.71694832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3254
    SETDIJ:  cpu time    2.4619: real time    2.4746
     EDDAV:  cpu time   58.2209: real time   58.7428
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1320: real time    0.1322
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   61.1450: real time   61.6831

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2381388E+00  (-0.1276334E+00)
 number of electron     852.0000052 magnetization      -0.0000000
 augmentation part      164.0140929 magnetization       0.0007076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.56622937
  -exchange      EXHF   =      2657.51595297
  -V(xc)+E(xc)   XCENC  =      3214.03004848
  PAW double counting   =    104298.23797882  -103339.35100373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.15633059
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.95508714 eV

  energy without entropy =    -1175.95508714  energy(sigma->0) =    -1175.95508714
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3229: real time    0.3233
    SETDIJ:  cpu time    2.4369: real time    2.4407
     EDDAV:  cpu time   59.0210: real time   60.2492
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1187
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9017: real time   63.1341

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.1816802E-01  (-0.1200560E-01)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0151042 magnetization       0.0007735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.29601230
  -exchange      EXHF   =      2657.60287269
  -V(xc)+E(xc)   XCENC  =      3214.02524095
  PAW double counting   =    104295.62319221  -103336.70216897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.56087602
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97325516 eV

  energy without entropy =    -1175.97325516  energy(sigma->0) =    -1175.97325516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3181
    SETDIJ:  cpu time    2.4328: real time    2.4395
     EDDAV:  cpu time   58.6041: real time   59.1097
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1196
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4762: real time   61.9892

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.6124756E-03  (-0.6108854E-03)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0144100 magnetization       0.0007400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.27609151
  -exchange      EXHF   =      2657.61914122
  -V(xc)+E(xc)   XCENC  =      3214.02850841
  PAW double counting   =    104293.41419707  -103334.47113987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.62175428
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97264269 eV

  energy without entropy =    -1175.97264269  energy(sigma->0) =    -1175.97264269
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3198
    SETDIJ:  cpu time    2.4619: real time    2.4627
     EDDAV:  cpu time   58.2265: real time   58.9296
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1256: real time    0.1265
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1354: real time   61.8408

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2402196E-03  (-0.1213557E-03)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0136124 magnetization       0.0006932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.28862832
  -exchange      EXHF   =      2657.61292603
  -V(xc)+E(xc)   XCENC  =      3214.03023339
  PAW double counting   =    104292.15467011  -103333.18549904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.63060092
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97240247 eV

  energy without entropy =    -1175.97240247  energy(sigma->0) =    -1175.97240247
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3226: real time    0.3238
    SETDIJ:  cpu time    2.4258: real time    2.4318
     EDDAV:  cpu time   60.1065: real time   60.6749
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1178: real time    0.1178
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.9752: real time   63.5507

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2453283E-04  (-0.3697678E-04)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0140900 magnetization       0.0006923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.28869910
  -exchange      EXHF   =      2657.61492400
  -V(xc)+E(xc)   XCENC  =      3214.03119349
  PAW double counting   =    104291.64791240  -103332.66145352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.65075148
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97237794 eV

  energy without entropy =    -1175.97237794  energy(sigma->0) =    -1175.97237794
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3206: real time    0.3211
    SETDIJ:  cpu time    2.4388: real time    2.4494
     EDDAV:  cpu time   58.1708: real time   59.6109
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1241
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0550: real time   62.5079

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.7140479E-06  (-0.1049606E-04)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0142841 magnetization       0.0006861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.28635562
  -exchange      EXHF   =      2657.61585993
  -V(xc)+E(xc)   XCENC  =      3214.03174438
  PAW double counting   =    104291.32524638  -103332.33250952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.66085906
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97237722 eV

  energy without entropy =    -1175.97237722  energy(sigma->0) =    -1175.97237722
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3237
    SETDIJ:  cpu time    2.4334: real time    2.4411
     EDDAV:  cpu time   57.8066: real time   58.4510
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.5631: real time   61.2166

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4065078E-06  (-0.1158083E-05)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0142841 magnetization       0.0006861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57966.48262660
  -Hartree energ DENC   =    -26034.28435429
  -exchange      EXHF   =      2657.61513795
  -V(xc)+E(xc)   XCENC  =      3214.03190786
  PAW double counting   =    104291.11847917  -103332.12305545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.66498915
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97237763 eV

  energy without entropy =    -1175.97237763  energy(sigma->0) =    -1175.97237763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1301       2 -71.9963       3 -72.0188       4 -72.5476       5 -72.5624
       6 -72.0620       7 -72.4707       8 -72.4466       9 -72.0159      10 -72.1336
      11 -72.4187      12 -72.4949      13 -72.4441      14 -72.4625      15 -72.4330
      16 -72.4849      17 -72.4579      18 -72.4468      19 -72.4187      20 -72.5071
      21 -72.4594      22 -72.4533      23 -72.4353      24 -72.3271      25 -72.3438
      26 -72.4273      27 -72.1764      28 -72.4460      29 -72.4439      30 -72.5381
      31 -72.4428      32 -72.5060      33 -72.1120      34 -72.3781      35 -72.4217
      36 -63.8814      37 -64.0762      38 -64.0224      39 -64.1498      40 -64.1605
      41 -64.1255      42 -64.0684      43 -64.1962      44 -64.0955      45 -69.0741
      46 -63.8675      47 -64.6347      48 -64.2050      49 -64.1546      50 -64.1767
      51 -64.0942      52 -64.1412      53 -64.1403      54 -63.9276      55 -64.1021
      56 -64.0977      57 -64.1636      58 -64.1499      59 -64.1356      60 -64.1012
      61 -64.0761      62 -64.1902      63 -69.0916      64 -64.1367      65 -64.1879
      66 -64.7005      67 -64.1747      68 -64.1616      69 -63.9495      70 -64.1307
      71 -64.0938      72 -64.1805      73 -64.1949      74 -64.1348      75 -64.1772
      76 -64.1366      77 -64.1324      78 -64.1703      79 -64.0087      80 -64.1073
      81 -64.4701      82 -64.2295      83 -64.2232      84 -64.2298      85 -64.1101
      86 -64.1473      87 -63.9005      88 -64.0498      89 -64.0935      90 -64.1817
      91 -64.1739      92 -64.1658      93 -64.1489      94 -64.0721      95 -64.1227
      96 -64.0554      97 -64.1291      98 -64.0905      99 -64.3361     100 -63.9985
     101 -64.1786     102 -64.3444     103 -64.1073     104 -64.1533     105 -64.2127
     106 -64.0564     107 -64.1132
 
 
 
 E-fermi :   2.4177     XC(G=0):  -8.7427     alpha+bet :-12.3988

 Fermi energy:         2.4177137538

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5177      1.00000
      2     -58.5107      1.00000
      3     -58.5035      1.00000
      4     -58.4717      1.00000
      5     -58.4665      1.00000
      6     -58.4623      1.00000
      7     -58.4480      1.00000
      8     -58.4339      1.00000
      9     -58.4329      1.00000
     10     -58.4272      1.00000
     11     -58.4249      1.00000
     12     -58.4213      1.00000
     13     -58.4199      1.00000
     14     -58.4123      1.00000
     15     -58.4092      1.00000
     16     -58.4077      1.00000
     17     -58.4062      1.00000
     18     -58.4007      1.00000
     19     -58.3993      1.00000
     20     -58.3918      1.00000
     21     -58.3892      1.00000
     22     -58.3878      1.00000
     23     -58.3854      1.00000
     24     -58.3779      1.00000
     25     -58.3426      1.00000
     26     -58.3043      1.00000
     27     -58.3019      1.00000
     28     -58.2023      1.00000
     29     -58.1276      1.00000
     30     -58.1039      1.00000
     31     -58.0993      1.00000
     32     -58.0777      1.00000
     33     -58.0616      1.00000
     34     -58.0521      1.00000
     35     -58.0474      1.00000
     36     -33.3010      1.00000
     37     -33.2885      1.00000
     38     -33.2829      1.00000
     39     -33.2693      1.00000
     40     -33.2568      1.00000
     41     -33.2501      1.00000
     42     -33.2413      1.00000
     43     -33.2264      1.00000
     44     -33.2168      1.00000
     45     -33.2155      1.00000
     46     -33.2057      1.00000
     47     -33.2041      1.00000
     48     -33.1899      1.00000
     49     -33.1881      1.00000
     50     -33.1815      1.00000
     51     -33.1770      1.00000
     52     -33.1700      1.00000
     53     -33.1607      1.00000
     54     -33.1536      1.00000
     55     -33.1484      1.00000
     56     -33.1444      1.00000
     57     -33.1340      1.00000
     58     -33.1304      1.00000
     59     -33.1239      1.00000
     60     -33.1206      1.00000
     61     -33.1175      1.00000
     62     -33.1042      1.00000
     63     -33.0957      1.00000
     64     -33.0912      1.00000
     65     -33.0868      1.00000
     66     -33.0841      1.00000
     67     -33.0822      1.00000
     68     -33.0756      1.00000
     69     -33.0709      1.00000
     70     -33.0641      1.00000
     71     -33.0623      1.00000
     72     -33.0537      1.00000
     73     -33.0510      1.00000
     74     -33.0447      1.00000
     75     -33.0406      1.00000
     76     -33.0366      1.00000
     77     -33.0319      1.00000
     78     -33.0306      1.00000
     79     -33.0283      1.00000
     80     -33.0260      1.00000
     81     -33.0233      1.00000
     82     -33.0213      1.00000
     83     -33.0127      1.00000
     84     -33.0087      1.00000
     85     -33.0074      1.00000
     86     -33.0000      1.00000
     87     -32.9960      1.00000
     88     -32.9895      1.00000
     89     -32.9839      1.00000
     90     -32.9787      1.00000
     91     -32.9748      1.00000
     92     -32.9731      1.00000
     93     -32.9677      1.00000
     94     -32.9593      1.00000
     95     -32.9513      1.00000
     96     -32.9455      1.00000
     97     -32.9415      1.00000
     98     -32.9394      1.00000
     99     -32.9351      1.00000
    100     -32.9327      1.00000
    101     -32.9224      1.00000
    102     -32.9186      1.00000
    103     -32.9121      1.00000
    104     -32.9118      1.00000
    105     -32.9104      1.00000
    106     -32.9056      1.00000
    107     -32.9043      1.00000
    108     -32.8952      1.00000
    109     -32.8932      1.00000
    110     -32.8868      1.00000
    111     -32.8827      1.00000
    112     -32.8799      1.00000
    113     -32.8743      1.00000
    114     -32.8714      1.00000
    115     -32.8654      1.00000
    116     -32.8620      1.00000
    117     -32.8551      1.00000
    118     -32.8465      1.00000
    119     -32.8376      1.00000
    120     -32.8330      1.00000
    121     -32.8260      1.00000
    122     -32.8197      1.00000
    123     -32.7938      1.00000
    124     -32.7808      1.00000
    125     -32.7411      1.00000
    126     -32.7372      1.00000
    127     -32.7243      1.00000
    128     -32.7056      1.00000
    129     -32.6980      1.00000
    130     -32.6930      1.00000
    131     -32.6846      1.00000
    132     -32.6818      1.00000
    133     -32.6701      1.00000
    134     -32.6591      1.00000
    135     -32.6411      1.00000
    136     -32.6374      1.00000
    137     -32.6295      1.00000
    138     -32.6145      1.00000
    139     -32.6068      1.00000
    140     -32.5795      1.00000
    141     -26.8100      1.00000
    142     -17.1545      1.00000
    143     -16.7992      1.00000
    144     -16.7898      1.00000
    145     -16.7613      1.00000
    146     -16.6858      1.00000
    147     -16.5658      1.00000
    148     -16.5502      1.00000
    149     -16.5231      1.00000
    150     -16.5109      1.00000
    151     -16.4773      1.00000
    152     -16.4175      1.00000
    153     -16.2707      1.00000
    154     -16.2250      1.00000
    155     -16.2020      1.00000
    156     -16.1109      1.00000
    157     -16.0907      1.00000
    158     -16.0461      1.00000
    159     -15.9740      1.00000
    160     -15.9541      1.00000
    161     -15.9457      1.00000
    162     -15.9369      1.00000
    163     -15.9303      1.00000
    164     -15.9231      1.00000
    165     -15.9160      1.00000
    166     -15.9074      1.00000
    167     -15.8974      1.00000
    168     -15.8765      1.00000
    169     -15.8575      1.00000
    170     -15.8551      1.00000
    171     -15.8395      1.00000
    172     -15.8366      1.00000
    173     -15.8294      1.00000
    174     -15.8249      1.00000
    175     -15.8098      1.00000
    176     -15.8090      1.00000
    177     -15.7838      1.00000
    178     -15.7470      1.00000
    179     -15.6922      1.00000
    180     -15.6568      1.00000
    181     -15.6486      1.00000
    182     -15.6438      1.00000
    183     -15.6346      1.00000
    184     -15.6242      1.00000
    185     -15.6114      1.00000
    186     -15.5899      1.00000
    187     -15.5792      1.00000
    188     -15.5588      1.00000
    189     -15.5378      1.00000
    190     -15.5310      1.00000
    191     -15.5259      1.00000
    192     -15.5105      1.00000
    193     -15.4944      1.00000
    194     -15.4852      1.00000
    195     -15.4825      1.00000
    196     -15.4725      1.00000
    197     -15.4634      1.00000
    198     -15.4619      1.00000
    199     -15.4403      1.00000
    200     -15.4377      1.00000
    201     -15.4170      1.00000
    202     -15.3927      1.00000
    203     -15.3781      1.00000
    204     -15.3623      1.00000
    205     -15.3415      1.00000
    206     -15.3344      1.00000
    207     -15.3080      1.00000
    208     -15.1784      1.00000
    209     -15.1286      1.00000
    210     -15.0926      1.00000
    211     -15.0571      1.00000
    212     -13.4265      1.00000
    213      -6.6536      1.00000
    214      -6.2730      1.00000
    215      -4.4979      1.00000
    216      -3.0371      1.00000
    217      -2.9996      1.00000
    218      -2.9912      1.00000
    219      -2.9677      1.00000
    220      -2.9588      1.00000
    221      -2.9446      1.00000
    222      -2.9407      1.00000
    223      -2.9275      1.00000
    224      -2.9132      1.00000
    225      -2.9067      1.00000
    226      -2.8980      1.00000
    227      -2.8877      1.00000
    228      -2.8468      1.00000
    229      -2.8406      1.00000
    230      -2.8348      1.00000
    231      -2.8037      1.00000
    232      -2.7513      1.00000
    233      -2.7386      1.00000
    234      -2.7233      1.00000
    235      -2.6411      1.00000
    236      -2.5595      1.00000
    237      -2.4710      1.00000
    238      -2.4441      1.00000
    239      -2.3613      1.00000
    240      -2.3415      1.00000
    241      -2.3204      1.00000
    242      -2.3075      1.00000
    243      -2.2506      1.00000
    244      -2.1598      1.00000
    245      -2.1418      1.00000
    246      -2.1339      1.00000
    247      -2.0659      1.00000
    248      -1.9856      1.00000
    249      -1.9647      1.00000
    250      -1.9489      1.00000
    251      -1.9285      1.00000
    252      -1.9211      1.00000
    253      -1.9078      1.00000
    254      -1.8986      1.00000
    255      -1.8848      1.00000
    256      -1.8780      1.00000
    257      -1.8740      1.00000
    258      -1.8599      1.00000
    259      -1.8436      1.00000
    260      -1.8417      1.00000
    261      -1.8274      1.00000
    262      -1.8111      1.00000
    263      -1.7839      1.00000
    264      -1.7742      1.00000
    265      -1.7524      1.00000
    266      -1.7364      1.00000
    267      -1.7203      1.00000
    268      -1.7055      1.00000
    269      -1.6931      1.00000
    270      -1.6519      1.00000
    271      -1.6405      1.00000
    272      -1.6345      1.00000
    273      -1.6256      1.00000
    274      -1.6037      1.00000
    275      -1.5711      1.00000
    276      -1.5666      1.00000
    277      -1.5523      1.00000
    278      -1.4722      1.00000
    279      -1.4222      1.00000
    280      -1.4154      1.00000
    281      -1.4037      1.00000
    282      -1.3551      1.00000
    283      -1.3495      1.00000
    284      -1.3213      1.00000
    285      -1.2978      1.00000
    286      -1.2835      1.00000
    287      -1.2524      1.00000
    288      -1.2345      1.00000
    289      -1.2272      1.00000
    290      -1.2165      1.00000
    291      -1.1998      1.00000
    292      -1.1843      1.00000
    293      -1.1823      1.00000
    294      -1.1651      1.00000
    295      -1.1531      1.00000
    296      -1.1418      1.00000
    297      -1.1365      1.00000
    298      -1.1273      1.00000
    299      -1.1040      1.00000
    300      -1.0905      1.00000
    301      -1.0845      1.00000
    302      -1.0764      1.00000
    303      -1.0610      1.00000
    304      -1.0553      1.00000
    305      -1.0411      1.00000
    306      -1.0287      1.00000
    307      -1.0073      1.00000
    308      -0.9946      1.00000
    309      -0.9795      1.00000
    310      -0.9614      1.00000
    311      -0.9541      1.00000
    312      -0.9481      1.00000
    313      -0.9374      1.00000
    314      -0.9251      1.00000
    315      -0.8948      1.00000
    316      -0.8880      1.00000
    317      -0.8331      1.00000
    318      -0.7892      1.00000
    319      -0.7839      1.00000
    320      -0.7587      1.00000
    321      -0.7344      1.00000
    322      -0.7095      1.00000
    323      -0.6438      1.00000
    324      -0.5990      1.00000
    325      -0.5174      1.00000
    326      -0.4952      1.00000
    327      -0.4732      1.00000
    328      -0.3756      1.00000
    329      -0.2614      1.00000
    330      -0.2219      1.00000
    331      -0.2072      1.00000
    332      -0.1875      1.00000
    333      -0.1634      1.00000
    334      -0.1387      1.00000
    335      -0.1173      1.00000
    336      -0.1101      1.00000
    337      -0.0897      1.00000
    338      -0.0727      1.00000
    339      -0.0487      1.00000
    340      -0.0421      1.00000
    341      -0.0353      1.00000
    342      -0.0334      1.00000
    343      -0.0148      1.00000
    344       0.0086      1.00000
    345       0.0717      1.00000
    346       0.0791      1.00000
    347       0.1382      1.00000
    348       0.1482      1.00000
    349       0.1673      1.00000
    350       0.3041      1.00000
    351       0.3488      1.00000
    352       0.3737      1.00000
    353       0.3782      1.00000
    354       0.4167      1.00000
    355       0.4228      1.00000
    356       0.4478      1.00000
    357       0.4691      1.00000
    358       0.4839      1.00000
    359       0.4954      1.00000
    360       0.5394      1.00000
    361       0.5558      1.00000
    362       0.5655      1.00000
    363       0.5859      1.00000
    364       0.6180      1.00000
    365       0.6608      1.00000
    366       0.6823      1.00000
    367       0.6979      1.00000
    368       0.7037      1.00000
    369       0.7151      1.00000
    370       0.7593      1.00000
    371       0.7812      1.00000
    372       0.7841      1.00000
    373       0.8376      1.00000
    374       0.8583      1.00000
    375       0.9229      1.00000
    376       0.9463      1.00000
    377       0.9703      1.00000
    378       1.0279      1.00000
    379       1.0787      1.00000
    380       1.0820      1.00000
    381       1.1066      1.00000
    382       1.1512      1.00000
    383       1.1608      1.00000
    384       1.1904      1.00000
    385       1.2100      1.00000
    386       1.2371      1.00000
    387       1.2549      1.00000
    388       1.2697      1.00000
    389       1.2966      1.00000
    390       1.3040      1.00000
    391       1.3133      1.00000
    392       1.3266      1.00000
    393       1.3554      1.00000
    394       1.3608      1.00000
    395       1.3712      1.00000
    396       1.3889      1.00000
    397       1.3966      1.00000
    398       1.4046      1.00000
    399       1.4213      1.00000
    400       1.4308      1.00000
    401       1.4489      1.00000
    402       1.4591      1.00000
    403       1.4637      1.00000
    404       1.4924      1.00000
    405       1.5207      1.00000
    406       1.5467      1.00000
    407       1.5730      1.00000
    408       1.5984      1.00000
    409       1.6199      1.00000
    410       1.6659      1.00000
    411       1.6820      1.00000
    412       1.6939      1.00000
    413       1.8037      1.00000
    414       1.8714      1.00000
    415       1.9095      1.00000
    416       1.9397      1.00000
    417       1.9748      1.00000
    418       1.9922      1.00000
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    420       2.0104      1.00000
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    425       2.1541      1.00000
    426       2.1726      1.00000
    427       4.8708      0.00000
    428       6.0178      0.00000
    429       6.3482      0.00000
    430       6.4573      0.00000
    431       6.7521      0.00000
    432       6.8821      0.00000
    433       6.9064      0.00000
    434       6.9261      0.00000
    435       6.9438      0.00000
    436       6.9558      0.00000
    437       6.9757      0.00000
    438       6.9789      0.00000
    439       6.9846      0.00000
    440       7.0497      0.00000
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    443       7.0914      0.00000
    444       7.0936      0.00000
    445       7.1094      0.00000
    446       7.1229      0.00000
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    448       7.1383      0.00000
    449       7.1530      0.00000
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    452       7.1856      0.00000
    453       7.2067      0.00000
    454       7.2369      0.00000
    455       7.2406      0.00000
    456       7.2581      0.00000
    457       7.2753      0.00000
    458       7.2827      0.00000
    459       7.2929      0.00000
    460       7.3103      0.00000
    461       7.3191      0.00000
    462       7.3467      0.00000
    463       7.3532      0.00000
    464       7.3875      0.00000
    465       7.4089      0.00000
    466       7.4184      0.00000
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    468       7.4512      0.00000
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    497       7.9605      0.00000
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    500       7.9928      0.00000
    501       8.0267      0.00000
    502       8.0326      0.00000
    503       8.0522      0.00000
    504       8.0909      0.00000
    505       8.1520      0.00000
    506       8.2179      0.00000
    507       8.2533      0.00000
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    510       8.3222      0.00000
    511       8.3451      0.00000
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    526       8.7209      0.00000
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    566      10.1788      0.00000
    567      10.2044      0.00000
    568      10.2128      0.00000
 Fermi energy:         2.4177137538

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5179      1.00000
      2     -58.5101      1.00000
      3     -58.5035      1.00000
      4     -58.4717      1.00000
      5     -58.4664      1.00000
      6     -58.4618      1.00000
      7     -58.4480      1.00000
      8     -58.4339      1.00000
      9     -58.4329      1.00000
     10     -58.4272      1.00000
     11     -58.4250      1.00000
     12     -58.4213      1.00000
     13     -58.4199      1.00000
     14     -58.4123      1.00000
     15     -58.4092      1.00000
     16     -58.4077      1.00000
     17     -58.4065      1.00000
     18     -58.4010      1.00000
     19     -58.3994      1.00000
     20     -58.3920      1.00000
     21     -58.3892      1.00000
     22     -58.3878      1.00000
     23     -58.3855      1.00000
     24     -58.3779      1.00000
     25     -58.3426      1.00000
     26     -58.3042      1.00000
     27     -58.3019      1.00000
     28     -58.1992      1.00000
     29     -58.1267      1.00000
     30     -58.1058      1.00000
     31     -58.0975      1.00000
     32     -58.0784      1.00000
     33     -58.0626      1.00000
     34     -58.0526      1.00000
     35     -58.0487      1.00000
     36     -33.3010      1.00000
     37     -33.2885      1.00000
     38     -33.2829      1.00000
     39     -33.2694      1.00000
     40     -33.2567      1.00000
     41     -33.2500      1.00000
     42     -33.2413      1.00000
     43     -33.2264      1.00000
     44     -33.2167      1.00000
     45     -33.2155      1.00000
     46     -33.2056      1.00000
     47     -33.2041      1.00000
     48     -33.1895      1.00000
     49     -33.1881      1.00000
     50     -33.1815      1.00000
     51     -33.1770      1.00000
     52     -33.1698      1.00000
     53     -33.1603      1.00000
     54     -33.1536      1.00000
     55     -33.1485      1.00000
     56     -33.1441      1.00000
     57     -33.1338      1.00000
     58     -33.1304      1.00000
     59     -33.1239      1.00000
     60     -33.1206      1.00000
     61     -33.1176      1.00000
     62     -33.1042      1.00000
     63     -33.0957      1.00000
     64     -33.0911      1.00000
     65     -33.0868      1.00000
     66     -33.0841      1.00000
     67     -33.0822      1.00000
     68     -33.0757      1.00000
     69     -33.0710      1.00000
     70     -33.0641      1.00000
     71     -33.0623      1.00000
     72     -33.0537      1.00000
     73     -33.0512      1.00000
     74     -33.0447      1.00000
     75     -33.0405      1.00000
     76     -33.0366      1.00000
     77     -33.0319      1.00000
     78     -33.0307      1.00000
     79     -33.0283      1.00000
     80     -33.0261      1.00000
     81     -33.0233      1.00000
     82     -33.0214      1.00000
     83     -33.0127      1.00000
     84     -33.0087      1.00000
     85     -33.0074      1.00000
     86     -33.0000      1.00000
     87     -32.9960      1.00000
     88     -32.9895      1.00000
     89     -32.9839      1.00000
     90     -32.9788      1.00000
     91     -32.9748      1.00000
     92     -32.9731      1.00000
     93     -32.9677      1.00000
     94     -32.9593      1.00000
     95     -32.9512      1.00000
     96     -32.9455      1.00000
     97     -32.9415      1.00000
     98     -32.9393      1.00000
     99     -32.9350      1.00000
    100     -32.9327      1.00000
    101     -32.9224      1.00000
    102     -32.9187      1.00000
    103     -32.9121      1.00000
    104     -32.9118      1.00000
    105     -32.9105      1.00000
    106     -32.9057      1.00000
    107     -32.9044      1.00000
    108     -32.8950      1.00000
    109     -32.8931      1.00000
    110     -32.8867      1.00000
    111     -32.8825      1.00000
    112     -32.8796      1.00000
    113     -32.8743      1.00000
    114     -32.8711      1.00000
    115     -32.8647      1.00000
    116     -32.8615      1.00000
    117     -32.8550      1.00000
    118     -32.8464      1.00000
    119     -32.8374      1.00000
    120     -32.8310      1.00000
    121     -32.8259      1.00000
    122     -32.8197      1.00000
    123     -32.7927      1.00000
    124     -32.7825      1.00000
    125     -32.7412      1.00000
    126     -32.7374      1.00000
    127     -32.7235      1.00000
    128     -32.7054      1.00000
    129     -32.6979      1.00000
    130     -32.6943      1.00000
    131     -32.6853      1.00000
    132     -32.6824      1.00000
    133     -32.6706      1.00000
    134     -32.6589      1.00000
    135     -32.6414      1.00000
    136     -32.6374      1.00000
    137     -32.6303      1.00000
    138     -32.6151      1.00000
    139     -32.6076      1.00000
    140     -32.5795      1.00000
    141     -26.8120      1.00000
    142     -17.1544      1.00000
    143     -16.7991      1.00000
    144     -16.7898      1.00000
    145     -16.7611      1.00000
    146     -16.6857      1.00000
    147     -16.5659      1.00000
    148     -16.5494      1.00000
    149     -16.5231      1.00000
    150     -16.5110      1.00000
    151     -16.4777      1.00000
    152     -16.4160      1.00000
    153     -16.2702      1.00000
    154     -16.2242      1.00000
    155     -16.2024      1.00000
    156     -16.1112      1.00000
    157     -16.0907      1.00000
    158     -16.0463      1.00000
    159     -15.9733      1.00000
    160     -15.9542      1.00000
    161     -15.9449      1.00000
    162     -15.9370      1.00000
    163     -15.9298      1.00000
    164     -15.9232      1.00000
    165     -15.9152      1.00000
    166     -15.9069      1.00000
    167     -15.8975      1.00000
    168     -15.8766      1.00000
    169     -15.8578      1.00000
    170     -15.8543      1.00000
    171     -15.8399      1.00000
    172     -15.8355      1.00000
    173     -15.8302      1.00000
    174     -15.8248      1.00000
    175     -15.8098      1.00000
    176     -15.8089      1.00000
    177     -15.7846      1.00000
    178     -15.7467      1.00000
    179     -15.6915      1.00000
    180     -15.6560      1.00000
    181     -15.6489      1.00000
    182     -15.6433      1.00000
    183     -15.6334      1.00000
    184     -15.6235      1.00000
    185     -15.6116      1.00000
    186     -15.5903      1.00000
    187     -15.5796      1.00000
    188     -15.5583      1.00000
    189     -15.5387      1.00000
    190     -15.5285      1.00000
    191     -15.5262      1.00000
    192     -15.5105      1.00000
    193     -15.4935      1.00000
    194     -15.4852      1.00000
    195     -15.4824      1.00000
    196     -15.4718      1.00000
    197     -15.4630      1.00000
    198     -15.4619      1.00000
    199     -15.4404      1.00000
    200     -15.4381      1.00000
    201     -15.4163      1.00000
    202     -15.3934      1.00000
    203     -15.3783      1.00000
    204     -15.3639      1.00000
    205     -15.3429      1.00000
    206     -15.3343      1.00000
    207     -15.3088      1.00000
    208     -15.1884      1.00000
    209     -15.1321      1.00000
    210     -15.0962      1.00000
    211     -15.0368      1.00000
    212     -13.4298      1.00000
    213      -6.6406      1.00000
    214      -6.2997      1.00000
    215      -4.4932      1.00000
    216      -3.0355      1.00000
    217      -2.9995      1.00000
    218      -2.9915      1.00000
    219      -2.9683      1.00000
    220      -2.9576      1.00000
    221      -2.9454      1.00000
    222      -2.9409      1.00000
    223      -2.9270      1.00000
    224      -2.9133      1.00000
    225      -2.9081      1.00000
    226      -2.8978      1.00000
    227      -2.8876      1.00000
    228      -2.8462      1.00000
    229      -2.8406      1.00000
    230      -2.8350      1.00000
    231      -2.8038      1.00000
    232      -2.7515      1.00000
    233      -2.7395      1.00000
    234      -2.7229      1.00000
    235      -2.6411      1.00000
    236      -2.5609      1.00000
    237      -2.4691      1.00000
    238      -2.4453      1.00000
    239      -2.3604      1.00000
    240      -2.3418      1.00000
    241      -2.3201      1.00000
    242      -2.3070      1.00000
    243      -2.2498      1.00000
    244      -2.1621      1.00000
    245      -2.1393      1.00000
    246      -2.1363      1.00000
    247      -2.0650      1.00000
    248      -1.9842      1.00000
    249      -1.9645      1.00000
    250      -1.9485      1.00000
    251      -1.9275      1.00000
    252      -1.9219      1.00000
    253      -1.9083      1.00000
    254      -1.8993      1.00000
    255      -1.8828      1.00000
    256      -1.8784      1.00000
    257      -1.8734      1.00000
    258      -1.8598      1.00000
    259      -1.8428      1.00000
    260      -1.8415      1.00000
    261      -1.8273      1.00000
    262      -1.8107      1.00000
    263      -1.7833      1.00000
    264      -1.7738      1.00000
    265      -1.7526      1.00000
    266      -1.7363      1.00000
    267      -1.7204      1.00000
    268      -1.7049      1.00000
    269      -1.6933      1.00000
    270      -1.6501      1.00000
    271      -1.6403      1.00000
    272      -1.6365      1.00000
    273      -1.6260      1.00000
    274      -1.6031      1.00000
    275      -1.5696      1.00000
    276      -1.5663      1.00000
    277      -1.5554      1.00000
    278      -1.4736      1.00000
    279      -1.4215      1.00000
    280      -1.4135      1.00000
    281      -1.4037      1.00000
    282      -1.3530      1.00000
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    284      -1.3233      1.00000
    285      -1.2988      1.00000
    286      -1.2803      1.00000
    287      -1.2526      1.00000
    288      -1.2346      1.00000
    289      -1.2269      1.00000
    290      -1.2170      1.00000
    291      -1.1986      1.00000
    292      -1.1856      1.00000
    293      -1.1837      1.00000
    294      -1.1652      1.00000
    295      -1.1530      1.00000
    296      -1.1429      1.00000
    297      -1.1365      1.00000
    298      -1.1281      1.00000
    299      -1.1042      1.00000
    300      -1.0890      1.00000
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    494       7.9036      0.00000
    495       7.9220      0.00000
    496       7.9431      0.00000
    497       7.9609      0.00000
    498       7.9719      0.00000
    499       7.9873      0.00000
    500       7.9922      0.00000
    501       8.0251      0.00000
    502       8.0330      0.00000
    503       8.0519      0.00000
    504       8.0862      0.00000
    505       8.1527      0.00000
    506       8.2181      0.00000
    507       8.2535      0.00000
    508       8.2699      0.00000
    509       8.2998      0.00000
    510       8.3234      0.00000
    511       8.3453      0.00000
    512       8.3569      0.00000
    513       8.3854      0.00000
    514       8.3923      0.00000
    515       8.4200      0.00000
    516       8.4267      0.00000
    517       8.4373      0.00000
    518       8.4545      0.00000
    519       8.4898      0.00000
    520       8.5016      0.00000
    521       8.5555      0.00000
    522       8.5876      0.00000
    523       8.5974      0.00000
    524       8.6226      0.00000
    525       8.6660      0.00000
    526       8.7210      0.00000
    527       8.7584      0.00000
    528       8.8164      0.00000
    529       8.8602      0.00000
    530       8.8716      0.00000
    531       8.9055      0.00000
    532       8.9306      0.00000
    533       8.9900      0.00000
    534       9.0180      0.00000
    535       9.0252      0.00000
    536       9.0898      0.00000
    537       9.1524      0.00000
    538       9.1744      0.00000
    539       9.1885      0.00000
    540       9.2102      0.00000
    541       9.2387      0.00000
    542       9.2620      0.00000
    543       9.2749      0.00000
    544       9.3456      0.00000
    545       9.3750      0.00000
    546       9.4573      0.00000
    547       9.5427      0.00000
    548       9.6742      0.00000
    549       9.7001      0.00000
    550       9.7649      0.00000
    551       9.8110      0.00000
    552       9.8244      0.00000
    553       9.8373      0.00000
    554       9.8632      0.00000
    555       9.8772      0.00000
    556       9.9231      0.00000
    557       9.9291      0.00000
    558       9.9484      0.00000
    559       9.9644      0.00000
    560      10.0138      0.00000
    561      10.0655      0.00000
    562      10.0696      0.00000
    563      10.0911      0.00000
    564      10.1178      0.00000
    565      10.1494      0.00000
    566      10.1803      0.00000
    567      10.2053      0.00000
    568      10.2109      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.815 -19.172   0.019   0.007   0.000  -0.025  -0.007  -0.001
-19.172   7.139   0.011   0.002   0.001   0.002   0.001  -0.000
  0.019   0.011 -23.127   0.042  -0.002   7.525  -0.030   0.001
  0.007   0.002   0.042 -23.178  -0.004  -0.030   7.562   0.002
  0.000   0.001  -0.002  -0.004 -23.180   0.001   0.002   7.564
 -0.025   0.002   7.525  -0.030   0.001   6.403   0.012  -0.000
 -0.007   0.001  -0.030   7.562   0.002   0.012   6.386  -0.001
 -0.001  -0.000   0.001   0.002   7.564  -0.000  -0.001   6.382
 -0.001  -0.001  -0.000   0.000   0.011  -0.000  -0.000  -0.010
  0.020   0.018   0.023   0.016   0.000  -0.010  -0.013  -0.000
 -0.005  -0.008  -0.018   0.001  -0.001   0.010  -0.002   0.000
 -0.002  -0.001   0.000   0.001  -0.003  -0.000  -0.001  -0.002
 -0.014  -0.009  -0.037  -0.013   0.002   0.020   0.004  -0.001
 -0.001  -0.001   0.000   0.000   0.014  -0.000  -0.000  -0.013
  0.026   0.022   0.028   0.020   0.000  -0.012  -0.016  -0.000
 -0.007  -0.009  -0.022   0.001  -0.001   0.013  -0.002   0.001
 -0.003  -0.001   0.000   0.001  -0.004  -0.000  -0.001  -0.002
 -0.018  -0.011  -0.045  -0.016   0.003   0.025   0.005  -0.002
 pseudopotential strength for first ion, spin component:           2
 -4.815 -19.170   0.020   0.007   0.000  -0.025  -0.007  -0.001
-19.170   7.138   0.011   0.002   0.001   0.002   0.001   0.000
  0.020   0.011 -23.126   0.042  -0.001   7.524  -0.030   0.001
  0.007   0.002   0.042 -23.177  -0.003  -0.030   7.561   0.002
  0.000   0.001  -0.001  -0.003 -23.179   0.001   0.002   7.563
 -0.025   0.002   7.524  -0.030   0.001   6.403   0.012  -0.000
 -0.007   0.001  -0.030   7.561   0.002   0.012   6.386  -0.001
 -0.001   0.000   0.001   0.002   7.563  -0.000  -0.001   6.382
 -0.001  -0.001   0.000   0.000   0.011  -0.000  -0.000  -0.010
  0.021   0.018   0.024   0.016   0.000  -0.010  -0.013  -0.000
 -0.005  -0.008  -0.018   0.000  -0.001   0.010  -0.002   0.001
 -0.002  -0.001   0.000   0.001  -0.003  -0.000  -0.001  -0.002
 -0.015  -0.009  -0.037  -0.014   0.002   0.021   0.004  -0.001
 -0.001  -0.001   0.000   0.000   0.014  -0.001  -0.000  -0.013
  0.026   0.021   0.029   0.021   0.000  -0.012  -0.016  -0.000
 -0.007  -0.009  -0.023   0.001  -0.001   0.013  -0.002   0.001
 -0.002  -0.001   0.000   0.001  -0.004  -0.000  -0.001  -0.002
 -0.018  -0.011  -0.046  -0.016   0.002   0.026   0.005  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.135   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.001   0.035  -0.014  -0.002  -0.029   0.001  -0.032   0.013
 -0.135   1.554  -0.004  -0.001  -0.000  -0.106  -0.009  -0.009  -0.019   0.486  -0.273  -0.028  -0.282   0.013  -0.302   0.179
  0.001  -0.004   1.963   0.000   0.000  -0.076   0.003  -0.000   0.000  -0.076   0.039   0.000   0.088  -0.000   0.067  -0.033
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.082  -0.000   0.000   0.002   0.018   0.000   0.060  -0.000  -0.003  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.000   0.003   0.049  -0.006  -0.021  -0.000  -0.003
 -0.001  -0.106  -0.076   0.003  -0.000   0.231   0.023  -0.001  -0.006  -0.431   0.191   0.004   0.426   0.005   0.274  -0.117
 -0.000  -0.009   0.003  -0.082  -0.000   0.023   0.191  -0.002   0.001  -0.023   0.059  -0.000   0.292  -0.000   0.012  -0.036
 -0.000  -0.009  -0.000  -0.000  -0.082  -0.001  -0.002   0.207   0.069   0.002   0.018   0.314  -0.030  -0.051  -0.001  -0.012
 -0.001  -0.019   0.000   0.000   0.022  -0.006   0.001   0.069   3.127  -0.009   0.047   0.598   0.082  -1.864   0.002  -0.033
  0.035   0.486  -0.076   0.002   0.000  -0.431  -0.023   0.002  -0.009   4.147  -0.596  -0.009  -1.212   0.002  -2.571   0.370
 -0.014  -0.273   0.039   0.018   0.003   0.191   0.059   0.018   0.047  -0.596   8.475   0.046   0.470  -0.033   0.366  -5.512
 -0.002  -0.028   0.000   0.000   0.049   0.004  -0.000   0.314   0.598  -0.009   0.046   3.240  -0.107  -0.383   0.005  -0.030
 -0.029  -0.282   0.088   0.060  -0.006   0.426   0.292  -0.030   0.082  -1.212   0.470  -0.107  10.242  -0.057   0.782  -0.325
  0.001   0.013  -0.000  -0.000  -0.021   0.005  -0.000  -0.051  -1.864   0.002  -0.033  -0.383  -0.057   1.116   0.000   0.023
 -0.032  -0.302   0.067  -0.003  -0.000   0.274   0.012  -0.001   0.002  -2.571   0.366   0.005   0.782   0.000   1.620  -0.239
  0.013   0.179  -0.033  -0.015  -0.003  -0.117  -0.036  -0.012  -0.033   0.370  -5.512  -0.030  -0.325   0.023  -0.239   3.628
  0.002   0.018  -0.000  -0.000  -0.045  -0.002   0.001  -0.210  -0.385   0.005  -0.030  -2.056   0.074   0.250  -0.003   0.020
  0.025   0.176  -0.074  -0.053   0.005  -0.268  -0.201   0.020  -0.057   0.779  -0.326   0.074  -6.776   0.040  -0.521   0.230
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.003  -0.001  -0.002   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.003  -0.001  -0.002   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.005  -0.002   0.001  -0.006  -0.002  -0.003   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.000  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.006   0.002  -0.001   0.004   0.001   0.003  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.003   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.003  -0.000   0.000  -0.001  -0.001  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.230   6.314   1.685  10.229
    2        2.257   6.331   1.798  10.386
    3        2.258   6.332   1.806  10.396
    4        2.227   6.313   1.607  10.147
    5        2.227   6.312   1.604  10.143
    6        2.234   6.322   1.707  10.263
    7        2.229   6.318   1.619  10.167
    8        2.230   6.320   1.619  10.169
    9        2.250   6.324   1.763  10.337
   10        2.232   6.307   1.663  10.202
   11        2.229   6.300   1.662  10.192
   12        2.229   6.318   1.627  10.174
   13        2.231   6.322   1.624  10.177
   14        2.230   6.319   1.621  10.170
   15        2.229   6.317   1.621  10.167
   16        2.227   6.314   1.610  10.151
   17        2.229   6.318   1.618  10.164
   18        2.234   6.332   1.659  10.225
   19        2.232   6.325   1.640  10.196
   20        2.230   6.319   1.619  10.168
   21        2.234   6.328   1.633  10.194
   22        2.228   6.315   1.617  10.160
   23        2.231   6.321   1.622  10.174
   24        2.233   6.328   1.647  10.208
   25        2.230   6.321   1.617  10.168
   26        2.229   6.317   1.622  10.167
   27        2.246   6.318   1.748  10.313
   28        2.230   6.321   1.627  10.178
   29        2.231   6.323   1.629  10.183
   30        2.227   6.296   1.653  10.176
   31        2.230   6.320   1.620  10.170
   32        2.228   6.315   1.615  10.158
   33        2.234   6.316   1.667  10.217
   34        2.231   6.322   1.625  10.177
   35        2.231   6.322   1.628  10.181
   36        1.588   3.535   0.000   5.123
   37        1.579   3.525   0.000   5.104
   38        1.573   3.525   0.000   5.099
   39        1.576   3.556   0.000   5.132
   40        1.576   3.548   0.000   5.124
   41        1.576   3.548   0.000   5.124
   42        1.575   3.546   0.000   5.121
   43        1.577   3.556   0.000   5.133
   44        1.577   3.550   0.000   5.127
   45        1.618   3.355   0.000   4.973
   46        1.594   3.487   0.000   5.081
   47        1.584   3.563   0.000   5.147
   48        1.574   3.547   0.000   5.121
   49        1.574   3.551   0.000   5.125
   50        1.575   3.547   0.000   5.122
   51        1.577   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.549   0.000   5.125
   54        1.589   3.534   0.000   5.123
   55        1.576   3.554   0.000   5.130
   56        1.576   3.557   0.000   5.134
   57        1.574   3.523   0.000   5.098
   58        1.577   3.552   0.000   5.129
   59        1.576   3.546   0.000   5.122
   60        1.578   3.531   0.000   5.109
   61        1.576   3.547   0.000   5.122
   62        1.576   3.553   0.000   5.129
   63        1.620   3.344   0.000   4.964
   64        1.576   3.550   0.000   5.126
   65        1.575   3.549   0.000   5.124
   66        1.584   3.568   0.000   5.152
   67        1.576   3.549   0.000   5.125
   68        1.576   3.550   0.000   5.126
   69        1.597   3.501   0.000   5.098
   70        1.577   3.557   0.000   5.134
   71        1.574   3.545   0.000   5.119
   72        1.576   3.550   0.000   5.126
   73        1.577   3.555   0.000   5.133
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.121
   76        1.576   3.548   0.000   5.124
   77        1.576   3.553   0.000   5.129
   78        1.577   3.557   0.000   5.134
   79        1.575   3.550   0.000   5.126
   80        1.577   3.553   0.000   5.129
   81        1.579   3.550   0.000   5.129
   82        1.577   3.555   0.000   5.131
   83        1.578   3.561   0.000   5.139
   84        1.576   3.552   0.000   5.128
   85        1.576   3.551   0.000   5.127
   86        1.576   3.547   0.000   5.123
   87        1.577   3.545   0.000   5.122
   88        1.576   3.550   0.000   5.127
   89        1.577   3.553   0.000   5.130
   90        1.577   3.553   0.000   5.130
   91        1.577   3.554   0.000   5.131
   92        1.576   3.551   0.000   5.127
   93        1.576   3.553   0.000   5.128
   94        1.575   3.541   0.000   5.116
   95        1.576   3.551   0.000   5.128
   96        1.577   3.548   0.000   5.125
   97        1.576   3.558   0.000   5.135
   98        1.575   3.544   0.000   5.119
   99        1.579   3.540   0.000   5.119
  100        1.578   3.548   0.000   5.126
  101        1.575   3.549   0.000   5.124
  102        1.579   3.565   0.000   5.144
  103        1.577   3.550   0.000   5.128
  104        1.576   3.550   0.000   5.126
  105        1.578   3.563   0.000   5.141
  106        1.576   3.546   0.000   5.122
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.804 476.208  57.744 725.756



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.003   0.003
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.013   0.000   0.013
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.015   0.000   0.015
   46        0.001   0.012   0.000   0.013
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.018   0.000  -0.019
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.006   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.017   0.000  -0.017
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1256: real time    0.1267
    FORLOC:  cpu time    0.0334: real time    0.0334
    FORHF :  cpu time  116.9607: real time  118.9541
    FORNL :  cpu time    0.8008: real time    0.8207
    STRESS:  cpu time    2.4049: real time    2.4638
    FORCOR:  cpu time    0.3525: real time    0.3569
    FORHAR:  cpu time    0.0452: real time    0.0456
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21506.16704-21417.71358-15043.12250   175.37755   409.50077   409.35895
  Hartree  7258.42652  7301.82266 11474.02028    67.70434   238.65992   250.90325
  E(xc)   -3310.72131 -3310.53786 -3309.69735     0.32743     0.38987     0.32169
  Local     -40.56631  -165.74936-10659.65429  -220.77647  -636.19177  -649.93373
  n-local -1037.85193 -1038.84404 -1033.28795    -2.19542    -4.19221    -2.76416
  augment  2308.23089  2307.98913  2302.06821    -1.42385     0.76398     0.35618
  Kinetic 15838.00935 15831.04418 15779.83821   -18.27750    -6.03885    -4.45172
  Fock    -2681.58683 -2681.84733 -2679.78285    -0.47751    -1.82546    -1.23630
  -------------------------------------------------------------------------------------
  Total      -2.98343    -4.59297    -0.37503     0.25857     1.06625     2.55415
  in kB      -3.89304    -5.99331    -0.48937     0.33741     1.39134     3.33288
  external pressure =       -3.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.227E+02 0.100E+03 0.135E+02   0.227E+02 -.101E+03 -.134E+02   -.129E+00 -.246E+01 -.447E+00   0.342E-02 -.649E-02 0.216E-02
   0.955E+01 -.203E+03 0.343E+02   -.987E+01 0.200E+03 -.356E+02   -.186E+00 -.224E+01 -.116E+01   0.218E-02 -.444E-02 0.594E-02
   0.196E+03 -.536E+01 -.166E+02   -.193E+03 0.567E+01 0.180E+02   0.207E+01 0.210E+00 0.164E+01   0.633E-02 0.835E-02 -.728E-03
   0.287E+02 0.444E+02 0.133E+02   -.290E+02 -.444E+02 -.131E+02   0.828E-01 0.245E-01 0.236E+00   -.261E-02 -.776E-02 0.323E-03
   0.459E+02 -.510E+02 -.453E+01   -.456E+02 0.507E+02 0.429E+01   0.357E+00 -.311E+00 -.421E-01   0.575E-03 -.236E-02 0.737E-03
   -.787E+02 0.584E+01 0.120E+02   0.791E+02 -.608E+01 -.125E+02   0.280E+01 -.120E+00 0.635E+00   -.330E-02 0.571E-02 -.794E-04
   -.110E+02 0.141E+02 0.591E+00   0.113E+02 -.143E+02 -.478E+00   0.333E+00 -.381E+00 0.195E-01   -.113E-02 -.478E-02 0.151E-02
   -.581E+02 -.288E+02 -.830E+01   0.579E+02 0.290E+02 0.829E+01   -.103E+00 -.797E-01 -.261E+00   -.524E-02 0.941E-03 -.822E-03
   0.102E+02 0.150E+02 -.282E+03   -.108E+02 -.147E+02 0.279E+03   -.271E+00 0.168E+01 -.151E+01   -.690E-03 0.703E-02 -.465E-02
   -.117E+02 0.637E+02 -.152E+03   0.116E+02 -.657E+02 0.153E+03   -.253E+00 -.169E+01 0.951E+00   0.294E-02 0.102E-02 0.287E-02
   0.397E+01 -.964E+02 -.383E+02   -.415E+01 0.938E+02 0.371E+02   0.132E+00 -.237E+01 -.125E+00   0.326E-02 -.947E-02 -.138E-02
   0.572E+02 -.205E+02 -.372E+02   -.572E+02 0.204E+02 0.378E+02   0.534E-01 0.381E+00 0.345E+00   0.827E-02 0.897E-02 -.220E-02
   0.421E+02 0.227E+02 -.629E+02   -.422E+02 -.228E+02 0.628E+02   -.380E+00 0.125E+00 -.380E+00   0.161E-02 -.964E-03 -.163E-02
   0.304E+02 -.214E+01 -.261E+02   -.302E+02 0.228E+01 0.261E+02   0.184E+00 0.140E-01 -.140E+00   0.382E-02 -.684E-02 0.117E-02
   -.569E+02 -.240E+02 -.309E+02   0.569E+02 0.241E+02 0.312E+02   0.281E-01 -.102E+00 0.363E+00   -.536E-02 0.597E-02 -.141E-02
   -.182E+02 0.250E+02 -.331E+02   0.183E+02 -.253E+02 0.328E+02   0.252E+00 -.902E-01 -.120E+00   -.605E-02 -.862E-03 0.129E-02
   -.197E+02 -.392E+01 -.804E+01   0.200E+02 0.405E+01 0.792E+01   0.316E+00 -.192E+00 0.187E+00   -.476E-02 -.498E-02 -.582E-03
   0.241E+02 -.209E+02 0.628E+01   -.236E+02 0.201E+02 -.602E+01   0.872E+00 -.502E+00 0.142E+00   0.582E-02 0.476E-02 -.155E-02
   -.155E+01 0.197E+02 0.425E+01   0.104E+01 -.188E+02 -.377E+01   -.763E+00 0.501E+00 0.195E+00   0.542E-02 0.749E-03 -.189E-02
   0.192E+02 0.296E+01 -.108E+02   -.192E+02 -.272E+01 0.106E+02   0.478E-01 -.157E+00 -.574E-01   0.211E-02 -.886E-02 -.358E-02
   0.132E+02 -.230E+02 0.489E+01   -.130E+02 0.227E+02 -.495E+01   0.110E+00 -.234E+00 -.113E+00   -.409E-03 0.481E-02 0.424E-03
   0.518E+01 0.179E+02 0.251E+02   -.514E+01 -.176E+02 -.248E+02   0.197E-01 -.454E-01 0.477E+00   -.432E-02 -.763E-03 0.633E-03
   -.281E+01 -.112E+02 0.335E+01   0.278E+01 0.109E+02 -.332E+01   0.151E-01 -.374E+00 0.819E-01   -.890E-03 -.577E-02 0.709E-03
   -.235E+02 -.296E+01 -.153E+02   0.227E+02 0.366E+01 0.149E+02   -.588E+00 0.743E+00 -.389E+00   -.566E-02 0.242E-02 -.120E-02
   0.285E+01 0.704E+01 -.322E+01   -.257E+01 -.744E+01 0.300E+01   0.414E+00 -.172E+00 -.774E-02   -.106E-02 0.303E-02 -.343E-02
   -.295E+02 -.702E+01 -.320E+02   0.293E+02 0.706E+01 0.320E+02   -.158E+00 0.169E+00 -.360E+00   0.228E-03 -.508E-02 -.237E-02
   -.119E+02 -.611E+01 0.296E+03   0.115E+02 0.642E+01 -.293E+03   -.178E+01 0.274E+00 0.131E+01   0.219E-02 0.694E-02 0.343E-02
   0.796E+01 0.524E+02 0.248E+02   -.805E+01 -.520E+02 -.254E+02   -.373E-01 -.853E-01 -.462E+00   0.619E-03 -.935E-02 -.129E-02
   0.190E+02 -.379E+02 0.380E+02   -.190E+02 0.380E+02 -.381E+02   0.133E+00 0.144E+00 -.326E+00   0.493E-02 0.954E-03 0.132E-02
   0.124E+03 0.191E+02 0.433E+02   -.120E+03 -.185E+02 -.422E+02   0.214E+01 0.457E+00 0.270E+00   -.358E-02 0.664E-02 0.101E-02
   0.176E+00 0.233E+02 0.719E+01   -.175E+00 -.234E+02 -.702E+01   0.954E-01 0.395E-01 -.196E+00   -.205E-02 -.701E-02 0.114E-02
   0.779E+01 -.189E+02 0.219E+02   -.779E+01 0.188E+02 -.220E+02   0.251E+00 0.160E-01 0.147E+00   -.227E-02 0.237E-02 0.168E-02
   -.727E+02 -.796E+01 0.126E+03   0.745E+02 0.787E+01 -.127E+03   0.163E+01 -.218E-01 -.145E+01   -.613E-03 0.867E-02 -.169E-02
   -.169E+02 0.202E+02 0.322E+02   0.170E+02 -.205E+02 -.321E+02   0.283E+00 -.234E+00 0.185E+00   0.163E-02 -.755E-02 -.114E-02
   -.350E+02 -.422E+02 0.622E+02   0.349E+02 0.424E+02 -.622E+02   0.572E-02 0.176E+00 0.376E+00   -.303E-02 0.454E-03 0.271E-02
   0.200E+02 0.296E+01 -.127E+03   -.216E+02 -.184E+01 0.131E+03   0.148E+01 -.671E+00 -.311E+01   -.260E-02 0.394E-02 -.584E-02
   -.676E+01 0.984E+02 0.790E+02   0.728E+01 -.107E+03 -.861E+02   -.520E+00 0.772E+01 0.632E+01   0.242E-02 -.209E-02 0.666E-02
   -.378E+01 -.415E+02 0.666E+02   0.502E+01 0.398E+02 -.745E+02   -.119E+01 0.160E+01 0.702E+01   0.191E-02 -.305E-02 -.196E-02
   0.463E+02 -.108E+02 0.629E+02   -.471E+02 0.118E+02 -.704E+02   0.673E+00 -.891E+00 0.653E+01   0.293E-02 0.361E-02 -.201E-03
   0.246E+02 0.990E+01 0.775E+02   -.255E+02 -.950E+01 -.840E+02   0.838E+00 -.327E+00 0.584E+01   -.254E-02 -.239E-02 0.225E-02
   0.258E+02 -.163E+02 0.883E+02   -.264E+02 0.169E+02 -.959E+02   0.560E+00 -.497E+00 0.664E+01   0.987E-03 0.906E-03 0.105E-03
   -.225E+02 0.549E+01 0.744E+02   0.213E+02 -.594E+01 -.817E+02   0.116E+01 0.457E+00 0.641E+01   -.740E-02 0.171E-02 -.971E-03
   -.339E+01 0.162E+02 0.888E+02   0.261E+01 -.170E+02 -.957E+02   0.723E+00 0.742E+00 0.598E+01   -.375E-02 -.388E-02 0.205E-04
   -.465E+01 -.949E+01 0.986E+02   0.309E+01 0.925E+01 -.107E+03   0.143E+01 0.239E+00 0.700E+01   -.565E-02 -.815E-03 -.163E-02
   0.157E+03 0.961E+02 -.457E+01   -.193E+03 -.137E+03 -.426E+01   0.310E+02 0.351E+02 0.772E+01   0.133E-02 0.387E-02 0.138E-02
   -.200E+02 0.267E+03 -.165E+03   0.200E+02 -.285E+03 0.177E+03   0.410E-01 0.162E+02 -.110E+02   -.235E-02 0.347E-02 0.381E-02
   0.764E+01 0.588E+02 -.676E+02   -.874E+01 -.688E+02 0.727E+02   0.998E+00 0.857E+01 -.461E+01   0.153E-03 -.515E-02 0.406E-02
   0.677E+02 -.234E+02 -.129E+03   -.701E+02 0.224E+02 0.137E+03   0.211E+01 0.795E+00 -.726E+01   0.682E-02 0.338E-02 0.254E-02
   0.914E+02 0.358E+02 -.115E+03   -.951E+02 -.352E+02 0.122E+03   0.327E+01 -.514E+00 -.582E+01   -.590E-04 0.263E-02 0.792E-03
   -.390E+01 0.403E+01 -.975E+02   0.557E+01 -.436E+01 0.104E+03   -.164E+01 0.287E+00 -.613E+01   0.358E-02 -.393E-02 -.229E-02
   -.209E+02 -.267E+02 -.112E+03   0.189E+02 0.275E+02 0.120E+03   0.183E+01 -.559E+00 -.728E+01   -.242E-02 0.208E-02 -.208E-02
   -.369E+02 0.289E+02 -.972E+02   0.375E+02 -.295E+02 0.104E+03   -.495E+00 0.516E+00 -.572E+01   0.548E-03 0.782E-03 -.190E-03
   -.140E+02 0.988E+01 -.106E+03   0.143E+02 -.110E+02 0.113E+03   -.278E+00 0.762E+00 -.673E+01   -.193E-02 -.261E-02 0.483E-03
   -.122E+02 -.134E+02 0.132E+03   0.109E+02 0.145E+02 -.137E+03   0.147E+01 -.109E+01 0.394E+01   -.420E-02 0.107E-01 0.186E-02
   -.756E+01 0.329E+02 -.703E+02   0.780E+01 -.327E+02 0.771E+02   -.201E+00 -.273E+00 -.596E+01   0.279E-02 -.103E-02 0.288E-02
   0.115E+01 -.551E+02 -.714E+02   -.100E+01 0.565E+02 0.794E+02   -.163E+00 -.133E+01 -.676E+01   0.811E-03 0.299E-02 -.166E-02
   0.458E+02 -.160E+01 -.774E+02   -.446E+02 0.155E+01 0.865E+02   -.117E+01 -.155E-02 -.788E+01   0.478E-02 0.462E-02 0.219E-02
   0.132E+02 0.161E+02 -.923E+02   -.131E+02 -.158E+02 0.100E+03   -.835E-01 -.259E+00 -.694E+01   -.431E-03 -.581E-02 0.111E-02
   0.262E+01 -.132E+02 -.871E+02   -.171E+01 0.127E+02 0.945E+02   -.756E+00 0.386E+00 -.667E+01   0.234E-02 0.260E-02 0.202E-02
   -.759E+02 0.286E+01 -.762E+02   0.832E+02 -.304E+01 0.829E+02   -.633E+01 0.149E+00 -.585E+01   -.317E-02 0.459E-02 -.104E-02
   -.124E+02 -.133E+01 -.951E+02   0.132E+02 0.240E+01 0.103E+03   -.778E+00 -.979E+00 -.678E+01   -.159E-03 -.245E-02 0.764E-03
   -.139E+02 -.174E+01 -.780E+02   0.144E+02 0.696E+00 0.844E+02   -.442E+00 0.907E+00 -.559E+01   -.912E-04 -.124E-03 0.707E-03
   -.834E+02 -.189E+03 -.651E+01   0.116E+03 0.233E+03 0.148E+02   -.280E+02 -.385E+02 -.710E+01   -.224E-02 0.297E-02 0.135E-02
   0.197E+02 0.203E+02 0.118E+03   -.202E+02 -.181E+02 -.127E+03   0.436E+00 -.199E+01 0.709E+01   0.119E-02 -.221E-02 -.790E-03
   0.222E+02 -.550E+02 0.128E+03   -.217E+02 0.566E+02 -.137E+03   -.276E+00 -.132E+01 0.764E+01   0.474E-02 -.383E-02 0.574E-03
   -.494E+02 -.104E+02 0.675E+02   0.591E+02 0.117E+02 -.717E+02   -.855E+01 -.126E+01 0.377E+01   -.768E-03 0.600E-02 -.114E-02
   -.556E+00 0.263E+02 0.109E+03   0.122E+01 -.277E+02 -.117E+03   -.628E+00 0.123E+01 0.668E+01   0.134E-03 -.341E-02 0.171E-02
   -.167E+01 -.257E+02 0.912E+02   0.243E+01 0.273E+02 -.978E+02   -.729E+00 -.141E+01 0.583E+01   0.490E-03 0.291E-02 0.407E-02
   -.282E+03 0.407E+02 0.180E+03   0.301E+03 -.436E+02 -.192E+03   -.169E+02 0.260E+01 0.110E+02   -.388E-02 0.231E-02 -.551E-03
   -.260E+02 0.158E+02 0.104E+03   0.266E+02 -.143E+02 -.111E+03   -.622E+00 -.141E+01 0.562E+01   -.198E-03 -.238E-02 0.212E-02
   -.318E+02 -.994E+02 0.121E+03   0.309E+02 0.104E+03 -.128E+03   0.567E+00 -.396E+01 0.587E+01   -.218E-02 0.263E-02 -.806E-03
   0.670E+01 -.451E+02 0.163E+03   -.685E+01 0.460E+02 -.172E+03   0.235E+00 -.678E+00 0.780E+01   -.119E-02 0.456E-03 -.560E-02
   -.154E+02 0.347E+02 0.160E+03   0.171E+02 -.346E+02 -.167E+03   -.141E+01 0.282E-01 0.686E+01   -.205E-02 0.156E-02 -.465E-02
   0.111E+02 -.141E+01 0.104E+03   -.116E+02 0.166E+01 -.110E+03   0.458E+00 -.195E+00 0.572E+01   -.272E-03 -.314E-02 0.215E-02
   0.310E+02 -.314E+02 0.128E+03   -.325E+02 0.324E+02 -.136E+03   0.121E+01 -.606E+00 0.712E+01   0.113E-02 0.240E-02 0.354E-02
   0.273E+02 0.107E+02 0.974E+02   -.286E+02 -.983E+01 -.103E+03   0.103E+01 -.872E+00 0.520E+01   0.110E-02 -.942E-03 0.242E-03
   0.759E+01 -.168E+01 0.105E+03   -.823E+01 0.169E+01 -.112E+03   0.553E+00 0.101E+00 0.589E+01   0.878E-03 -.313E-02 0.370E-02
   -.213E+02 -.366E+02 0.152E+03   0.211E+02 0.383E+02 -.161E+03   0.143E+00 -.137E+01 0.730E+01   0.553E-03 -.222E-03 -.503E-04
   0.707E+01 0.389E+02 0.132E+03   -.941E+01 -.400E+02 -.139E+03   0.210E+01 0.692E+00 0.594E+01   0.127E-02 0.170E-02 -.339E-02
   -.207E+02 0.123E+01 0.114E+03   0.220E+02 -.132E+01 -.122E+03   -.125E+01 -.880E-01 0.691E+01   0.464E-02 0.339E-03 0.415E-02
   -.176E+02 -.819E+01 -.119E+03   0.186E+02 0.873E+01 0.132E+03   -.902E+00 -.313E+00 -.118E+02   0.411E-02 0.586E-03 -.821E-02
   -.290E+01 0.486E+01 -.842E+02   0.378E+01 -.436E+01 0.899E+02   -.818E+00 -.385E+00 -.496E+01   0.301E-02 -.526E-02 -.207E-02
   0.141E+02 0.682E+01 -.912E+02   -.147E+02 -.844E+01 0.975E+02   0.614E+00 0.136E+01 -.553E+01   0.140E-02 0.281E-02 -.265E-02
   0.264E+02 -.602E+00 -.889E+02   -.275E+02 0.125E+00 0.970E+02   0.941E+00 0.432E+00 -.713E+01   -.188E-02 0.253E-02 0.859E-03
   0.112E+02 0.203E+02 -.866E+02   -.121E+02 -.211E+02 0.929E+02   0.867E+00 0.455E+00 -.553E+01   -.298E-02 -.316E-02 0.406E-03
   -.168E+02 0.663E+01 -.992E+02   0.186E+02 -.786E+01 0.107E+03   -.164E+01 0.101E+01 -.693E+01   0.306E-02 0.828E-03 0.232E-02
   -.160E+00 -.133E+02 -.640E+02   -.251E+00 0.146E+02 0.689E+02   0.407E+00 -.103E+01 -.429E+01   -.413E-03 0.176E-02 -.311E-02
   -.885E+01 0.103E+02 -.111E+03   0.898E+01 -.106E+02 0.119E+03   -.125E+00 0.265E+00 -.730E+01   0.169E-02 -.487E-02 -.285E-02
   0.856E+01 -.186E+02 -.114E+03   -.103E+02 0.203E+02 0.122E+03   0.159E+01 -.134E+01 -.751E+01   -.571E-02 0.297E-02 -.715E-03
   0.394E+02 -.119E+02 -.163E+03   -.406E+02 0.120E+02 0.172E+03   0.107E+01 -.134E+00 -.779E+01   0.479E-02 0.718E-02 -.403E-02
   0.371E+02 0.225E+02 -.150E+03   -.388E+02 -.226E+02 0.157E+03   0.140E+01 0.172E+00 -.667E+01   0.972E-03 -.283E-02 -.290E-03
   0.168E+02 -.258E+02 -.116E+03   -.165E+02 0.274E+02 0.123E+03   -.173E+00 -.133E+01 -.632E+01   0.134E-02 -.769E-02 -.797E-04
   0.120E+01 -.382E+01 -.102E+03   -.103E+01 0.320E+01 0.108E+03   -.257E+00 0.577E+00 -.564E+01   -.174E-03 0.364E-02 -.330E-03
   0.384E+00 -.816E+00 -.126E+03   -.543E+00 0.170E+01 0.135E+03   0.216E+00 -.813E+00 -.791E+01   -.115E-02 0.378E-03 -.182E-02
   -.129E+02 0.121E+01 -.110E+03   0.141E+02 -.114E+01 0.118E+03   -.789E+00 -.572E-01 -.663E+01   -.179E-02 -.317E-02 -.116E-02
   -.363E+02 0.216E+02 -.163E+03   0.363E+02 -.244E+02 0.170E+03   0.191E-01 0.254E+01 -.686E+01   -.354E-02 0.166E-02 0.130E-02
   -.269E+02 -.875E+01 -.127E+03   0.271E+02 0.113E+02 0.133E+03   -.303E+00 -.226E+01 -.513E+01   -.275E-03 -.124E-02 0.216E-02
   -.263E+02 -.367E+02 -.105E+03   0.269E+02 0.393E+02 0.111E+03   -.391E+00 -.226E+01 -.554E+01   -.185E-02 -.635E-02 -.332E-03
   -.383E+01 0.275E+02 0.133E+03   0.421E+01 -.298E+02 -.147E+03   -.290E+00 0.214E+01 0.129E+02   -.414E-03 0.110E-02 0.121E-02
   0.730E+01 -.402E+01 0.555E+02   -.833E+01 0.419E+01 -.599E+02   0.919E+00 -.116E+00 0.395E+01   0.138E-02 -.166E-02 -.393E-02
   0.496E+01 -.197E+02 0.867E+02   -.514E+01 0.206E+02 -.944E+02   0.301E-01 -.797E+00 0.669E+01   0.295E-02 -.626E-02 -.364E-02
   -.668E+01 -.716E+01 0.835E+02   0.834E+01 0.697E+01 -.889E+02   -.128E+01 0.178E+00 0.477E+01   0.118E-02 0.356E-02 -.115E-03
   0.133E+02 0.200E+02 0.117E+03   -.142E+02 -.212E+02 -.126E+03   0.785E+00 0.113E+01 0.809E+01   0.993E-04 -.291E-02 -.323E-04
   0.102E+02 -.108E+02 0.993E+02   -.101E+02 0.119E+02 -.107E+03   -.393E+00 -.961E+00 0.675E+01   0.820E-04 -.189E-02 0.676E-03
   -.337E+01 -.271E+02 0.749E+02   0.258E+01 0.294E+02 -.800E+02   0.538E+00 -.212E+01 0.438E+01   -.105E-02 0.511E-02 0.148E-02
   -.145E+02 0.610E+01 0.103E+03   0.155E+02 -.627E+01 -.111E+03   -.829E+00 0.159E+00 0.709E+01   -.154E-02 0.132E-02 -.338E-03
   -.831E+01 0.197E+02 0.895E+02   0.836E+01 -.217E+02 -.963E+02   -.135E+00 0.187E+01 0.605E+01   -.734E-03 -.489E-02 0.177E-02
 -----------------------------------------------------------------------------------------------
   0.264E+02 -.254E+02 0.997E+00   0.316E-12 0.302E-12 0.111E-11   -.902E+01 0.953E+01 -.278E+00   0.292E-02 -.781E-02 -.370E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01881      5.49991      2.39377         0.094405     -0.164918     -0.132840
      0.01261      9.20188      2.43323        -0.019908      0.157539     -0.244747
      4.04177      1.92749      2.34212        -0.114260      0.039547     -0.068004
      3.81190      5.66650      2.39777        -0.124458     -0.020314     -0.038212
      3.82644      9.44275      2.39744        -0.025608     -0.015776     -0.066786
      7.71038      1.90499      2.39282        -0.183534     -0.207524     -0.090219
      7.60394      5.65437      2.41608        -0.006731      0.089770      0.114538
      7.58190      9.44663      2.37688         0.044069      0.146980      0.076069
     11.29923      0.03917      9.30899        -0.109505     -0.379434     -0.226284
     11.28255      3.59913      0.06428         0.137075     -0.012201      0.259680
      0.02884      7.48008      0.00363        -0.150789      0.113934     -0.126693
      3.78167      0.03531      0.00446        -0.098197     -0.171564     -0.018386
      3.72064      3.80712      9.54190         0.159155     -0.068355      0.045845
      3.80022      7.56890     -0.00318         0.061706      0.106496      0.072101
      7.53294      0.00469      0.01493         0.144030      0.019874     -0.024992
      7.57054      3.78918     -0.00746        -0.195333     -0.160342     -0.156173
      7.58317      7.53594      0.01917         0.006902      0.242823     -0.182576
      1.98047     11.25561      7.14610        -0.343573     -0.154078      0.072741
      1.83475      3.81387      7.20362         0.018558      0.124325      0.045773
      1.92191      7.53421      7.19310        -0.016746      0.130209     -0.029233
      5.66693      0.00015      7.16470         0.197536     -0.077994      0.019100
      5.64989      3.78283      7.22475         0.053905      0.206715     -0.151341
      5.70049      7.53263      7.20155         0.019094      0.026305     -0.076625
      9.35025      0.06041      7.12238         0.034303      0.121756      0.176373
      9.45078      3.78729      7.16869        -0.115637     -0.121074     -0.158014
      9.45805      7.58520      7.17322        -0.054101     -0.058150      0.240180
      1.78323      1.90156      4.95256         0.245240     -0.092089      0.507046
      1.91695      5.65503      4.76963         0.022072      0.178962      0.021761
      1.92535      9.41500      4.75987        -0.029894      0.006658      0.134367
      5.71752      1.92607      4.80750         0.264464      0.001630     -0.031304
      5.69222      5.67231      4.78172         0.070571     -0.006021      0.206863
      5.71549      9.43376      4.80618        -0.128591     -0.022583     -0.081336
      9.54915      1.92587      4.69789        -0.024627      0.051889      0.346567
      9.48665      5.68793      4.81487        -0.107983     -0.083236     -0.001301
      9.46239      9.47394      4.80415         0.079132     -0.027066     -0.151536
     11.23907      1.79483      0.07900         0.061887      0.369753      0.025499
      0.03138      5.72042      0.37362        -0.077036     -0.184491      0.118538
      0.05907      9.62742      0.62035        -0.128557      0.030503      0.130853
      3.79767      1.90681      0.36737        -0.003181     -0.025298     -0.066561
      3.73671      5.67734      0.39494         0.072443      0.025103      0.178559
      3.77903      9.45371      0.42780         0.063101     -0.012461      0.068727
      7.55353      1.90661      0.39535         0.149802      0.064027      0.107506
      7.55554      5.67679      0.43753         0.042644      0.008810     -0.045918
      7.50047      9.43351      0.41349         0.075659      0.039722     -0.038580
      0.52647      0.52944      2.21024        -0.211993     -0.258853      0.062883
      0.02723      3.77769      1.92266         0.036708      0.231921     -0.367240
     11.30142      7.50296      2.03623         0.049005     -0.193673     -0.204392
      3.75588      0.04670      1.96625        -0.028812     -0.145341      0.009637
      3.70277      3.77573      1.96799         0.017625      0.074188     -0.032269
      3.87594      7.55849      1.99328        -0.209269     -0.010092     -0.036240
      7.52272      0.00639      1.96447         0.086499      0.131120     -0.077284
      7.65017      3.79350      1.98786        -0.040999     -0.037977     -0.027123
      7.60295      7.57435      1.99649        -0.014653     -0.294286      0.057411
      0.02808      1.94921      4.61142         0.422912     -0.054594      0.121424
      0.03220      5.62849      4.39037         0.006162     -0.093347     -0.045322
      0.02756      9.43839      4.38249        -0.049367     -0.034542      0.260265
      3.56389      1.90906      4.11561        -0.103782     -0.045026      0.096516
      3.80375      5.68074      4.36930        -0.043390      0.013069     -0.102108
      3.80562      9.41071      4.38513         0.035237     -0.035128     -0.168864
      7.48935      1.91240      4.42070         0.054994     -0.004018      0.020075
      7.57413      5.71832      4.39675        -0.051797     -0.061909     -0.111903
      7.58055      9.41136      4.36411        -0.034795     -0.002911      0.011847
      1.26991      1.44153      2.44551         0.372923      0.156548      0.058614
      1.91648      5.69801      2.82062         0.010485     -0.100381     -0.105535
      1.90475      9.44100      2.80188         0.226323      0.065670      0.023457
      5.73380      1.96627      2.77988        -0.077548     -0.109715      0.028962
      5.69465      5.60655      2.81061        -0.061086      0.067948     -0.122932
      5.69010      9.49876      2.80861        -0.088301     -0.083827      0.066245
      9.40269      1.76501      2.86956         0.181496      0.127931     -0.002722
      9.46566      5.67414      2.82980        -0.055791     -0.064430     -0.118605
      9.48797      9.56107      2.79380        -0.278489     -0.047536      0.000384
      1.89904     -0.02885      5.17118         0.128615      0.175916      0.107902
      1.92142      3.78690      5.20801         0.036310      0.113459      0.168335
      1.89741      7.53184      5.21147         0.007994      0.029060      0.006482
      5.63012     -0.00172      5.19484        -0.077393      0.288641     -0.063211
      5.63122      3.78835      5.18828        -0.081870     -0.101719      0.068097
      5.67741      7.55136      5.21752        -0.007426      0.122739     -0.079427
      9.43748      0.01763      5.19422        -0.042840      0.115901     -0.132524
      9.39761      3.81285      5.19309         0.065964     -0.292635     -0.044333
      9.52315      7.58314      5.20710        -0.109259     -0.198808     -0.072931
      1.90796      1.86193      6.80377        -0.005329      0.191152     -0.269983
      1.92470      5.66598      6.80270        -0.049287      0.054754     -0.030307
      1.92387      9.41612      6.76292         0.056330     -0.057520     -0.019762
      5.62233      1.90443      6.75508         0.011522      0.017473     -0.104457
      5.64302      5.67158      6.78094         0.072419     -0.273947     -0.054533
      5.76352      9.44646      6.79033        -0.095430     -0.082525     -0.161498
      9.41510      1.90474      6.80627         0.059462      0.071097     -0.096912
      9.46958      5.69126      6.77967        -0.013686     -0.005731     -0.099740
      9.35232      9.44253      6.76002         0.064367      0.119417     -0.054262
      1.91720      0.00850      9.10045         0.021999     -0.055976     -0.008783
      1.85755      3.74177      9.16323        -0.029772      0.096811     -0.001710
      1.90689      7.59713      9.18176         0.055579      0.063588     -0.031215
      5.65714     11.31725      9.16432        -0.126734      0.039689     -0.139050
      5.65186      3.82432      9.17925         0.091170     -0.054514     -0.040382
      5.66590      7.54664      9.17074         0.338440      0.002678      0.040754
      9.40010     11.23305      9.12711        -0.026633      0.077645     -0.095314
      9.44358      3.82911      9.14559        -0.145359     -0.002376      0.161053
      9.45518      7.63853      9.19051         0.133216     -0.038265      0.005307
     -0.00699     11.23961      7.47643         0.041265      0.115697      0.249142
     -0.00108      3.77396      7.52006         0.025277      0.036124      0.155108
      0.03069      7.58039      7.62274        -0.150342     -0.012160     -0.006633
      3.79688     11.29661      7.55247         0.189725      0.016337      0.070805
      3.76024      3.75627      7.59309         0.004690      0.104878      0.186502
      3.81336      7.58666      7.59370        -0.389068     -0.081064      0.094593
      7.52506      0.10199      7.58061        -0.166844     -0.172744     -0.043340
      7.53634      3.78469      7.59590         0.016386      0.015541      0.147845
      7.58216      7.47512      7.60705        -0.113261      0.132217      0.132178
 -----------------------------------------------------------------------------------
    total drift:                                0.033654      0.025445      0.035403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.97237763 eV

  energy  without entropy=    -1175.97237763  energy(sigma->0) =    -1175.97237763
 
 d Force = 0.6757198E-01[ 0.425E-01, 0.927E-01]  d Energy = 0.6719020E-01 0.382E-03
 d Force = 0.3708815E+01[ 0.347E+01, 0.394E+01]  d Ewald  = 0.3708252E+01 0.563E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7785: real time    2.8024


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.067190  1 .order   -0.067572   -0.092684   -0.042460
  (g-gl).g = 0.274E+00      g.g   = 0.275E+00  gl.gl    = 0.158E+00
 g(Force)  = 0.275E+00   g(Stress)= 0.000E+00 ortho     =-0.805E-03
 gamma     =   1.73019
 trial     =   0.33843
 opt step  =   0.65210  (harmonic =   0.62453) maximal distance =0.02303520
 next E    = -1175.991750   (d E  =  -0.08656)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0784
    FEWALD:  cpu time    0.0029: real time    0.0037

 real space projection operators:
  total allocation   :      26266.67 KBytes
  max/ min on nodes  :       2198.69       2183.05

    ORTHCH:  cpu time    0.3147: real time    0.3372
     LOOP+:  cpu time  618.3488: real time  627.1803


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3141: real time    0.3649
    SETDIJ:  cpu time    2.3365: real time    2.4391
     EDDAV:  cpu time   57.2717: real time   58.4638
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1217
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.0462: real time   61.3917

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1999800E+00  (-0.9709067E+00)
 number of electron     852.0000051 magnetization       0.0000001
 augmentation part      164.0091676 magnetization       0.0006600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26032.83811947
  -exchange      EXHF   =      2657.53874491
  -V(xc)+E(xc)   XCENC  =      3213.98057965
  PAW double counting   =    104291.01473321  -103332.01788461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13534.76298243
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.77239720 eV

  energy without entropy =    -1175.77239720  energy(sigma->0) =    -1175.77239720
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3204: real time    0.3207
    SETDIJ:  cpu time    2.4384: real time    2.4389
     EDDAV:  cpu time   58.9394: real time   59.6780
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1181: real time    0.1181
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8185: real time   62.5580

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.2044682E+00  (-0.1094534E+00)
 number of electron     852.0000050 magnetization       0.0000001
 augmentation part      164.0004388 magnetization       0.0006325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26032.09415653
  -exchange      EXHF   =      2657.41479263
  -V(xc)+E(xc)   XCENC  =      3213.94248601
  PAW double counting   =    104290.70645428  -103331.72481202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.53416136
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.97686545 eV

  energy without entropy =    -1175.97686545  energy(sigma->0) =    -1175.97686545
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3185
    SETDIJ:  cpu time    2.4361: real time    2.4443
     EDDAV:  cpu time   59.5057: real time   60.3351
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1213
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3828: real time   63.2216

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1561069E-01  (-0.1030277E-01)
 number of electron     852.0000050 magnetization       0.0000001
 augmentation part      164.0005349 magnetization       0.0007364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26031.86944819
  -exchange      EXHF   =      2657.49275260
  -V(xc)+E(xc)   XCENC  =      3213.93865656
  PAW double counting   =    104289.71039198  -103330.69295327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.88440735
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.99247613 eV

  energy without entropy =    -1175.99247613  energy(sigma->0) =    -1175.99247613
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3249
    SETDIJ:  cpu time    2.4656: real time    2.4769
     EDDAV:  cpu time   60.1915: real time   61.4403
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   63.1035: real time   64.3662

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.5212468E-03  (-0.5240657E-03)
 number of electron     852.0000050 magnetization       0.0000001
 augmentation part      163.9999585 magnetization       0.0006908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26031.86541195
  -exchange      EXHF   =      2657.50886617
  -V(xc)+E(xc)   XCENC  =      3213.94220829
  PAW double counting   =    104288.56834017  -103329.52231966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.93616945
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.99195489 eV

  energy without entropy =    -1175.99195489  energy(sigma->0) =    -1175.99195489
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3206
    SETDIJ:  cpu time    2.4394: real time    2.4441
     EDDAV:  cpu time   58.8244: real time   59.3431
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1293: real time    0.1293
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.7161: real time   62.2400

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.2065820E-03  (-0.1034322E-03)
 number of electron     852.0000050 magnetization       0.0000001
 augmentation part      163.9993390 magnetization       0.0006732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26031.88427538
  -exchange      EXHF   =      2657.50296313
  -V(xc)+E(xc)   XCENC  =      3213.94410115
  PAW double counting   =    104287.90774035  -103328.83277298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.94203611
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.99174830 eV

  energy without entropy =    -1175.99174830  energy(sigma->0) =    -1175.99174830
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3197
    SETDIJ:  cpu time    2.4380: real time    2.4391
     EDDAV:  cpu time   58.4256: real time   59.2142
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.3043: real time   62.0946

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2097621E-04  (-0.3122286E-04)
 number of electron     852.0000050 magnetization       0.0000001
 augmentation part      163.9998091 magnetization       0.0006632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26031.88733687
  -exchange      EXHF   =      2657.50449621
  -V(xc)+E(xc)   XCENC  =      3213.94509024
  PAW double counting   =    104287.73175260  -103328.63848189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.95977916
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.99172733 eV

  energy without entropy =    -1175.99172733  energy(sigma->0) =    -1175.99172733
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3179
    SETDIJ:  cpu time    2.4762: real time    2.4767
     EDDAV:  cpu time   58.4282: real time   58.8318
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.2228: real time   61.6273

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.6923219E-06  (-0.8773864E-05)
 number of electron     852.0000050 magnetization       0.0000001
 augmentation part      163.9998091 magnetization       0.0006632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57969.50459134
  -Hartree energ DENC   =    -26031.88625650
  -exchange      EXHF   =      2657.50533607
  -V(xc)+E(xc)   XCENC  =      3213.94564138
  PAW double counting   =    104287.60770990  -103328.50752209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13535.96916694
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.99172664 eV

  energy without entropy =    -1175.99172664  energy(sigma->0) =    -1175.99172664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1464       2 -71.9709       3 -72.0392       4 -72.5579       5 -72.5619
       6 -72.0726       7 -72.4717       8 -72.4448       9 -71.9975      10 -72.1553
      11 -72.4031      12 -72.5058      13 -72.4531      14 -72.4618      15 -72.4446
      16 -72.4831      17 -72.4569      18 -72.4532      19 -72.4174      20 -72.5029
      21 -72.4619      22 -72.4609      23 -72.4343      24 -72.3321      25 -72.3266
      26 -72.4145      27 -72.1856      28 -72.4554      29 -72.4503      30 -72.5259
      31 -72.4431      32 -72.5041      33 -72.0858      34 -72.3722      35 -72.4284
      36 -63.8946      37 -64.1007      38 -63.9986      39 -64.1721      40 -64.1627
      41 -64.1173      42 -64.0773      43 -64.1966      44 -64.1005      45 -69.0093
      46 -63.9048      47 -64.6111      48 -64.2015      49 -64.1705      50 -64.1928
      51 -64.0957      52 -64.1423      53 -64.1444      54 -63.9344      55 -64.0903
      56 -64.0804      57 -64.1669      58 -64.1519      59 -64.1488      60 -64.1056
      61 -64.0812      62 -64.1854      63 -69.0272      64 -64.1546      65 -64.1970
      66 -64.6970      67 -64.1652      68 -64.1539      69 -63.9442      70 -64.1290
      71 -64.0699      72 -64.2063      73 -64.2133      74 -64.1222      75 -64.1865
      76 -64.1387      77 -64.1283      78 -64.1748      79 -64.0032      80 -64.1009
      81 -64.4703      82 -64.2355      83 -64.2306      84 -64.2303      85 -64.1235
      86 -64.1508      87 -63.8768      88 -64.0468      89 -64.1110      90 -64.1746
      91 -64.1952      92 -64.1621      93 -64.1480      94 -64.0722      95 -64.1266
      96 -64.0503      97 -64.1193      98 -64.0841      99 -64.3248     100 -63.9773
     101 -64.1841     102 -64.3491     103 -64.1314     104 -64.1486     105 -64.2213
     106 -64.0418     107 -64.0999
 
 
 
 E-fermi :   2.4158     XC(G=0):  -8.7430     alpha+bet :-12.3988

 Fermi energy:         2.4158276182

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5180      1.00000
      2     -58.5131      1.00000
      3     -58.5006      1.00000
      4     -58.4714      1.00000
      5     -58.4683      1.00000
      6     -58.4650      1.00000
      7     -58.4475      1.00000
      8     -58.4391      1.00000
      9     -58.4340      1.00000
     10     -58.4304      1.00000
     11     -58.4267      1.00000
     12     -58.4248      1.00000
     13     -58.4210      1.00000
     14     -58.4191      1.00000
     15     -58.4134      1.00000
     16     -58.4121      1.00000
     17     -58.4099      1.00000
     18     -58.4025      1.00000
     19     -58.3994      1.00000
     20     -58.3934      1.00000
     21     -58.3880      1.00000
     22     -58.3871      1.00000
     23     -58.3834      1.00000
     24     -58.3701      1.00000
     25     -58.3363      1.00000
     26     -58.3081      1.00000
     27     -58.2860      1.00000
     28     -58.2111      1.00000
     29     -58.1448      1.00000
     30     -58.1230      1.00000
     31     -58.0959      1.00000
     32     -58.0856      1.00000
     33     -58.0611      1.00000
     34     -58.0320      1.00000
     35     -58.0259      1.00000
     36     -33.3036      1.00000
     37     -33.2895      1.00000
     38     -33.2860      1.00000
     39     -33.2705      1.00000
     40     -33.2577      1.00000
     41     -33.2534      1.00000
     42     -33.2393      1.00000
     43     -33.2283      1.00000
     44     -33.2208      1.00000
     45     -33.2182      1.00000
     46     -33.2075      1.00000
     47     -33.2045      1.00000
     48     -33.1930      1.00000
     49     -33.1875      1.00000
     50     -33.1816      1.00000
     51     -33.1773      1.00000
     52     -33.1717      1.00000
     53     -33.1621      1.00000
     54     -33.1553      1.00000
     55     -33.1493      1.00000
     56     -33.1440      1.00000
     57     -33.1361      1.00000
     58     -33.1331      1.00000
     59     -33.1241      1.00000
     60     -33.1216      1.00000
     61     -33.1177      1.00000
     62     -33.1047      1.00000
     63     -33.0974      1.00000
     64     -33.0942      1.00000
     65     -33.0880      1.00000
     66     -33.0863      1.00000
     67     -33.0827      1.00000
     68     -33.0763      1.00000
     69     -33.0711      1.00000
     70     -33.0644      1.00000
     71     -33.0630      1.00000
     72     -33.0544      1.00000
     73     -33.0513      1.00000
     74     -33.0456      1.00000
     75     -33.0431      1.00000
     76     -33.0369      1.00000
     77     -33.0334      1.00000
     78     -33.0319      1.00000
     79     -33.0308      1.00000
     80     -33.0262      1.00000
     81     -33.0239      1.00000
     82     -33.0225      1.00000
     83     -33.0118      1.00000
     84     -33.0071      1.00000
     85     -33.0049      1.00000
     86     -33.0032      1.00000
     87     -32.9994      1.00000
     88     -32.9917      1.00000
     89     -32.9859      1.00000
     90     -32.9809      1.00000
     91     -32.9772      1.00000
     92     -32.9720      1.00000
     93     -32.9673      1.00000
     94     -32.9575      1.00000
     95     -32.9489      1.00000
     96     -32.9485      1.00000
     97     -32.9438      1.00000
     98     -32.9412      1.00000
     99     -32.9349      1.00000
    100     -32.9342      1.00000
    101     -32.9214      1.00000
    102     -32.9200      1.00000
    103     -32.9143      1.00000
    104     -32.9136      1.00000
    105     -32.9107      1.00000
    106     -32.9083      1.00000
    107     -32.8998      1.00000
    108     -32.8960      1.00000
    109     -32.8954      1.00000
    110     -32.8890      1.00000
    111     -32.8864      1.00000
    112     -32.8806      1.00000
    113     -32.8743      1.00000
    114     -32.8711      1.00000
    115     -32.8639      1.00000
    116     -32.8627      1.00000
    117     -32.8526      1.00000
    118     -32.8407      1.00000
    119     -32.8373      1.00000
    120     -32.8318      1.00000
    121     -32.8196      1.00000
    122     -32.8126      1.00000
    123     -32.8031      1.00000
    124     -32.7894      1.00000
    125     -32.7393      1.00000
    126     -32.7356      1.00000
    127     -32.7289      1.00000
    128     -32.7119      1.00000
    129     -32.7088      1.00000
    130     -32.7040      1.00000
    131     -32.6868      1.00000
    132     -32.6788      1.00000
    133     -32.6665      1.00000
    134     -32.6586      1.00000
    135     -32.6491      1.00000
    136     -32.6307      1.00000
    137     -32.6219      1.00000
    138     -32.6048      1.00000
    139     -32.5940      1.00000
    140     -32.5750      1.00000
    141     -26.3797      1.00000
    142     -17.1556      1.00000
    143     -16.8005      1.00000
    144     -16.7908      1.00000
    145     -16.7628      1.00000
    146     -16.6861      1.00000
    147     -16.5686      1.00000
    148     -16.5488      1.00000
    149     -16.5237      1.00000
    150     -16.5122      1.00000
    151     -16.4762      1.00000
    152     -16.4107      1.00000
    153     -16.2740      1.00000
    154     -16.2256      1.00000
    155     -16.1993      1.00000
    156     -16.1117      1.00000
    157     -16.0948      1.00000
    158     -16.0433      1.00000
    159     -15.9759      1.00000
    160     -15.9606      1.00000
    161     -15.9453      1.00000
    162     -15.9392      1.00000
    163     -15.9363      1.00000
    164     -15.9226      1.00000
    165     -15.9183      1.00000
    166     -15.9093      1.00000
    167     -15.8968      1.00000
    168     -15.8780      1.00000
    169     -15.8661      1.00000
    170     -15.8540      1.00000
    171     -15.8430      1.00000
    172     -15.8342      1.00000
    173     -15.8316      1.00000
    174     -15.8240      1.00000
    175     -15.8113      1.00000
    176     -15.8078      1.00000
    177     -15.7831      1.00000
    178     -15.7494      1.00000
    179     -15.6874      1.00000
    180     -15.6611      1.00000
    181     -15.6472      1.00000
    182     -15.6451      1.00000
    183     -15.6388      1.00000
    184     -15.6263      1.00000
    185     -15.6098      1.00000
    186     -15.5868      1.00000
    187     -15.5827      1.00000
    188     -15.5615      1.00000
    189     -15.5415      1.00000
    190     -15.5323      1.00000
    191     -15.5277      1.00000
    192     -15.5106      1.00000
    193     -15.4970      1.00000
    194     -15.4848      1.00000
    195     -15.4803      1.00000
    196     -15.4733      1.00000
    197     -15.4648      1.00000
    198     -15.4620      1.00000
    199     -15.4425      1.00000
    200     -15.4352      1.00000
    201     -15.4160      1.00000
    202     -15.3929      1.00000
    203     -15.3763      1.00000
    204     -15.3594      1.00000
    205     -15.3380      1.00000
    206     -15.3343      1.00000
    207     -15.3039      1.00000
    208     -15.1838      1.00000
    209     -15.1352      1.00000
    210     -15.0974      1.00000
    211     -15.0705      1.00000
    212     -13.5248      1.00000
    213      -6.4703      1.00000
    214      -6.1637      1.00000
    215      -4.3075      1.00000
    216      -3.0372      1.00000
    217      -3.0024      1.00000
    218      -2.9957      1.00000
    219      -2.9698      1.00000
    220      -2.9586      1.00000
    221      -2.9460      1.00000
    222      -2.9425      1.00000
    223      -2.9272      1.00000
    224      -2.9159      1.00000
    225      -2.9071      1.00000
    226      -2.8997      1.00000
    227      -2.8872      1.00000
    228      -2.8494      1.00000
    229      -2.8419      1.00000
    230      -2.8351      1.00000
    231      -2.8006      1.00000
    232      -2.7517      1.00000
    233      -2.7393      1.00000
    234      -2.7241      1.00000
    235      -2.6396      1.00000
    236      -2.5572      1.00000
    237      -2.4630      1.00000
    238      -2.4404      1.00000
    239      -2.3583      1.00000
    240      -2.3423      1.00000
    241      -2.3168      1.00000
    242      -2.3098      1.00000
    243      -2.2471      1.00000
    244      -2.1620      1.00000
    245      -2.1409      1.00000
    246      -2.1343      1.00000
    247      -2.0662      1.00000
    248      -1.9840      1.00000
    249      -1.9650      1.00000
    250      -1.9469      1.00000
    251      -1.9282      1.00000
    252      -1.9218      1.00000
    253      -1.9102      1.00000
    254      -1.8987      1.00000
    255      -1.8866      1.00000
    256      -1.8761      1.00000
    257      -1.8734      1.00000
    258      -1.8578      1.00000
    259      -1.8436      1.00000
    260      -1.8391      1.00000
    261      -1.8281      1.00000
    262      -1.8106      1.00000
    263      -1.7869      1.00000
    264      -1.7738      1.00000
    265      -1.7536      1.00000
    266      -1.7361      1.00000
    267      -1.7199      1.00000
    268      -1.7088      1.00000
    269      -1.6930      1.00000
    270      -1.6517      1.00000
    271      -1.6435      1.00000
    272      -1.6364      1.00000
    273      -1.6252      1.00000
    274      -1.6064      1.00000
    275      -1.5721      1.00000
    276      -1.5696      1.00000
    277      -1.5528      1.00000
    278      -1.4747      1.00000
    279      -1.4270      1.00000
    280      -1.4180      1.00000
    281      -1.4048      1.00000
    282      -1.3561      1.00000
    283      -1.3507      1.00000
    284      -1.3219      1.00000
    285      -1.3003      1.00000
    286      -1.2878      1.00000
    287      -1.2561      1.00000
    288      -1.2363      1.00000
    289      -1.2296      1.00000
    290      -1.2184      1.00000
    291      -1.1995      1.00000
    292      -1.1834      1.00000
    293      -1.1824      1.00000
    294      -1.1638      1.00000
    295      -1.1487      1.00000
    296      -1.1454      1.00000
    297      -1.1396      1.00000
    298      -1.1266      1.00000
    299      -1.1055      1.00000
    300      -1.0919      1.00000
    301      -1.0843      1.00000
    302      -1.0784      1.00000
    303      -1.0646      1.00000
    304      -1.0583      1.00000
    305      -1.0430      1.00000
    306      -1.0273      1.00000
    307      -1.0105      1.00000
    308      -0.9957      1.00000
    309      -0.9811      1.00000
    310      -0.9637      1.00000
    311      -0.9546      1.00000
    312      -0.9497      1.00000
    313      -0.9388      1.00000
    314      -0.9266      1.00000
    315      -0.8976      1.00000
    316      -0.8867      1.00000
    317      -0.8358      1.00000
    318      -0.7919      1.00000
    319      -0.7867      1.00000
    320      -0.7595      1.00000
    321      -0.7365      1.00000
    322      -0.7158      1.00000
    323      -0.6437      1.00000
    324      -0.6023      1.00000
    325      -0.5183      1.00000
    326      -0.5051      1.00000
    327      -0.4754      1.00000
    328      -0.3671      1.00000
    329      -0.2595      1.00000
    330      -0.2239      1.00000
    331      -0.2061      1.00000
    332      -0.1886      1.00000
    333      -0.1689      1.00000
    334      -0.1404      1.00000
    335      -0.1162      1.00000
    336      -0.1117      1.00000
    337      -0.0877      1.00000
    338      -0.0733      1.00000
    339      -0.0487      1.00000
    340      -0.0447      1.00000
    341      -0.0394      1.00000
    342      -0.0359      1.00000
    343      -0.0156      1.00000
    344       0.0094      1.00000
    345       0.0723      1.00000
    346       0.0774      1.00000
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    567      10.2071      0.00000
    568      10.2098      0.00000
 Fermi energy:         2.4158276182

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5182      1.00000
      2     -58.5131      1.00000
      3     -58.5000      1.00000
      4     -58.4709      1.00000
      5     -58.4683      1.00000
      6     -58.4650      1.00000
      7     -58.4475      1.00000
      8     -58.4391      1.00000
      9     -58.4340      1.00000
     10     -58.4304      1.00000
     11     -58.4268      1.00000
     12     -58.4249      1.00000
     13     -58.4210      1.00000
     14     -58.4191      1.00000
     15     -58.4135      1.00000
     16     -58.4124      1.00000
     17     -58.4099      1.00000
     18     -58.4025      1.00000
     19     -58.3993      1.00000
     20     -58.3934      1.00000
     21     -58.3880      1.00000
     22     -58.3871      1.00000
     23     -58.3839      1.00000
     24     -58.3703      1.00000
     25     -58.3363      1.00000
     26     -58.3079      1.00000
     27     -58.2860      1.00000
     28     -58.2080      1.00000
     29     -58.1445      1.00000
     30     -58.1245      1.00000
     31     -58.0966      1.00000
     32     -58.0856      1.00000
     33     -58.0602      1.00000
     34     -58.0339      1.00000
     35     -58.0260      1.00000
     36     -33.3036      1.00000
     37     -33.2894      1.00000
     38     -33.2859      1.00000
     39     -33.2705      1.00000
     40     -33.2576      1.00000
     41     -33.2532      1.00000
     42     -33.2394      1.00000
     43     -33.2283      1.00000
     44     -33.2207      1.00000
     45     -33.2181      1.00000
     46     -33.2074      1.00000
     47     -33.2045      1.00000
     48     -33.1926      1.00000
     49     -33.1874      1.00000
     50     -33.1817      1.00000
     51     -33.1773      1.00000
     52     -33.1716      1.00000
     53     -33.1617      1.00000
     54     -33.1553      1.00000
     55     -33.1493      1.00000
     56     -33.1436      1.00000
     57     -33.1359      1.00000
     58     -33.1330      1.00000
     59     -33.1241      1.00000
     60     -33.1216      1.00000
     61     -33.1177      1.00000
     62     -33.1047      1.00000
     63     -33.0974      1.00000
     64     -33.0941      1.00000
     65     -33.0880      1.00000
     66     -33.0862      1.00000
     67     -33.0827      1.00000
     68     -33.0763      1.00000
     69     -33.0712      1.00000
     70     -33.0644      1.00000
     71     -33.0630      1.00000
     72     -33.0544      1.00000
     73     -33.0515      1.00000
     74     -33.0457      1.00000
     75     -33.0429      1.00000
     76     -33.0369      1.00000
     77     -33.0334      1.00000
     78     -33.0320      1.00000
     79     -33.0307      1.00000
     80     -33.0265      1.00000
     81     -33.0240      1.00000
     82     -33.0226      1.00000
     83     -33.0118      1.00000
     84     -33.0071      1.00000
     85     -33.0050      1.00000
     86     -33.0031      1.00000
     87     -32.9994      1.00000
     88     -32.9917      1.00000
     89     -32.9860      1.00000
     90     -32.9809      1.00000
     91     -32.9772      1.00000
     92     -32.9720      1.00000
     93     -32.9672      1.00000
     94     -32.9574      1.00000
     95     -32.9489      1.00000
     96     -32.9485      1.00000
     97     -32.9438      1.00000
     98     -32.9411      1.00000
     99     -32.9348      1.00000
    100     -32.9340      1.00000
    101     -32.9213      1.00000
    102     -32.9201      1.00000
    103     -32.9143      1.00000
    104     -32.9137      1.00000
    105     -32.9108      1.00000
    106     -32.9083      1.00000
    107     -32.8999      1.00000
    108     -32.8961      1.00000
    109     -32.8948      1.00000
    110     -32.8889      1.00000
    111     -32.8864      1.00000
    112     -32.8804      1.00000
    113     -32.8741      1.00000
    114     -32.8705      1.00000
    115     -32.8635      1.00000
    116     -32.8627      1.00000
    117     -32.8525      1.00000
    118     -32.8405      1.00000
    119     -32.8355      1.00000
    120     -32.8317      1.00000
    121     -32.8193      1.00000
    122     -32.8127      1.00000
    123     -32.8021      1.00000
    124     -32.7910      1.00000
    125     -32.7389      1.00000
    126     -32.7353      1.00000
    127     -32.7300      1.00000
    128     -32.7124      1.00000
    129     -32.7084      1.00000
    130     -32.7046      1.00000
    131     -32.6873      1.00000
    132     -32.6804      1.00000
    133     -32.6664      1.00000
    134     -32.6589      1.00000
    135     -32.6489      1.00000
    136     -32.6314      1.00000
    137     -32.6216      1.00000
    138     -32.6055      1.00000
    139     -32.5946      1.00000
    140     -32.5745      1.00000
    141     -26.3816      1.00000
    142     -17.1555      1.00000
    143     -16.8004      1.00000
    144     -16.7908      1.00000
    145     -16.7625      1.00000
    146     -16.6860      1.00000
    147     -16.5691      1.00000
    148     -16.5476      1.00000
    149     -16.5237      1.00000
    150     -16.5123      1.00000
    151     -16.4768      1.00000
    152     -16.4091      1.00000
    153     -16.2735      1.00000
    154     -16.2247      1.00000
    155     -16.1997      1.00000
    156     -16.1119      1.00000
    157     -16.0948      1.00000
    158     -16.0435      1.00000
    159     -15.9751      1.00000
    160     -15.9612      1.00000
    161     -15.9446      1.00000
    162     -15.9395      1.00000
    163     -15.9353      1.00000
    164     -15.9226      1.00000
    165     -15.9178      1.00000
    166     -15.9083      1.00000
    167     -15.8968      1.00000
    168     -15.8781      1.00000
    169     -15.8667      1.00000
    170     -15.8529      1.00000
    171     -15.8433      1.00000
    172     -15.8339      1.00000
    173     -15.8315      1.00000
    174     -15.8240      1.00000
    175     -15.8115      1.00000
    176     -15.8075      1.00000
    177     -15.7841      1.00000
    178     -15.7489      1.00000
    179     -15.6867      1.00000
    180     -15.6604      1.00000
    181     -15.6475      1.00000
    182     -15.6447      1.00000
    183     -15.6378      1.00000
    184     -15.6254      1.00000
    185     -15.6094      1.00000
    186     -15.5872      1.00000
    187     -15.5833      1.00000
    188     -15.5611      1.00000
    189     -15.5426      1.00000
    190     -15.5299      1.00000
    191     -15.5274      1.00000
    192     -15.5104      1.00000
    193     -15.4958      1.00000
    194     -15.4850      1.00000
    195     -15.4803      1.00000
    196     -15.4725      1.00000
    197     -15.4641      1.00000
    198     -15.4622      1.00000
    199     -15.4427      1.00000
    200     -15.4360      1.00000
    201     -15.4153      1.00000
    202     -15.3937      1.00000
    203     -15.3755      1.00000
    204     -15.3606      1.00000
    205     -15.3398      1.00000
    206     -15.3347      1.00000
    207     -15.3050      1.00000
    208     -15.1903      1.00000
    209     -15.1406      1.00000
    210     -15.0993      1.00000
    211     -15.0555      1.00000
    212     -13.5278      1.00000
    213      -6.4524      1.00000
    214      -6.1929      1.00000
    215      -4.3058      1.00000
    216      -3.0354      1.00000
    217      -3.0020      1.00000
    218      -2.9959      1.00000
    219      -2.9705      1.00000
    220      -2.9575      1.00000
    221      -2.9470      1.00000
    222      -2.9427      1.00000
    223      -2.9266      1.00000
    224      -2.9159      1.00000
    225      -2.9085      1.00000
    226      -2.8995      1.00000
    227      -2.8877      1.00000
    228      -2.8486      1.00000
    229      -2.8421      1.00000
    230      -2.8352      1.00000
    231      -2.8007      1.00000
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    234      -2.7235      1.00000
    235      -2.6397      1.00000
    236      -2.5586      1.00000
    237      -2.4608      1.00000
    238      -2.4417      1.00000
    239      -2.3574      1.00000
    240      -2.3423      1.00000
    241      -2.3168      1.00000
    242      -2.3086      1.00000
    243      -2.2461      1.00000
    244      -2.1634      1.00000
    245      -2.1393      1.00000
    246      -2.1372      1.00000
    247      -2.0648      1.00000
    248      -1.9824      1.00000
    249      -1.9648      1.00000
    250      -1.9465      1.00000
    251      -1.9271      1.00000
    252      -1.9227      1.00000
    253      -1.9105      1.00000
    254      -1.8997      1.00000
    255      -1.8848      1.00000
    256      -1.8764      1.00000
    257      -1.8726      1.00000
    258      -1.8576      1.00000
    259      -1.8428      1.00000
    260      -1.8387      1.00000
    261      -1.8279      1.00000
    262      -1.8103      1.00000
    263      -1.7862      1.00000
    264      -1.7734      1.00000
    265      -1.7543      1.00000
    266      -1.7358      1.00000
    267      -1.7199      1.00000
    268      -1.7079      1.00000
    269      -1.6931      1.00000
    270      -1.6499      1.00000
    271      -1.6428      1.00000
    272      -1.6384      1.00000
    273      -1.6260      1.00000
    274      -1.6055      1.00000
    275      -1.5717      1.00000
    276      -1.5680      1.00000
    277      -1.5562      1.00000
    278      -1.4759      1.00000
    279      -1.4266      1.00000
    280      -1.4159      1.00000
    281      -1.4046      1.00000
    282      -1.3549      1.00000
    283      -1.3508      1.00000
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    287      -1.2563      1.00000
    288      -1.2370      1.00000
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    290      -1.2193      1.00000
    291      -1.1986      1.00000
    292      -1.1869      1.00000
    293      -1.1818      1.00000
    294      -1.1638      1.00000
    295      -1.1489      1.00000
    296      -1.1458      1.00000
    297      -1.1400      1.00000
    298      -1.1273      1.00000
    299      -1.1058      1.00000
    300      -1.0910      1.00000
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    375       0.9104      1.00000
    376       0.9362      1.00000
    377       0.9507      1.00000
    378       1.0269      1.00000
    379       1.0768      1.00000
    380       1.0814      1.00000
    381       1.0999      1.00000
    382       1.1428      1.00000
    383       1.1609      1.00000
    384       1.1879      1.00000
    385       1.2111      1.00000
    386       1.2333      1.00000
    387       1.2514      1.00000
    388       1.2671      1.00000
    389       1.2952      1.00000
    390       1.3039      1.00000
    391       1.3129      1.00000
    392       1.3265      1.00000
    393       1.3534      1.00000
    394       1.3567      1.00000
    395       1.3737      1.00000
    396       1.3881      1.00000
    397       1.3953      1.00000
    398       1.4046      1.00000
    399       1.4161      1.00000
    400       1.4280      1.00000
    401       1.4495      1.00000
    402       1.4563      1.00000
    403       1.4649      1.00000
    404       1.4902      1.00000
    405       1.5091      1.00000
    406       1.5450      1.00000
    407       1.5735      1.00000
    408       1.6146      1.00000
    409       1.6301      1.00000
    410       1.6334      1.00000
    411       1.6724      1.00000
    412       1.6861      1.00000
    413       1.7966      1.00000
    414       1.8719      1.00000
    415       1.9100      1.00000
    416       1.9370      1.00000
    417       1.9687      1.00000
    418       1.9875      1.00000
    419       1.9993      1.00000
    420       2.0111      1.00000
    421       2.0343      1.00000
    422       2.0405      1.00000
    423       2.1024      1.00000
    424       2.1246      1.00000
    425       2.1549      1.00000
    426       2.1795      1.00000
    427       4.7708      0.00000
    428       6.0179      0.00000
    429       6.3476      0.00000
    430       6.4563      0.00000
    431       6.7499      0.00000
    432       6.8805      0.00000
    433       6.9068      0.00000
    434       6.9218      0.00000
    435       6.9455      0.00000
    436       6.9544      0.00000
    437       6.9765      0.00000
    438       6.9803      0.00000
    439       6.9849      0.00000
    440       7.0511      0.00000
    441       7.0771      0.00000
    442       7.0844      0.00000
    443       7.0884      0.00000
    444       7.0946      0.00000
    445       7.1103      0.00000
    446       7.1207      0.00000
    447       7.1281      0.00000
    448       7.1380      0.00000
    449       7.1545      0.00000
    450       7.1615      0.00000
    451       7.1775      0.00000
    452       7.1857      0.00000
    453       7.2048      0.00000
    454       7.2349      0.00000
    455       7.2409      0.00000
    456       7.2612      0.00000
    457       7.2722      0.00000
    458       7.2829      0.00000
    459       7.2900      0.00000
    460       7.3091      0.00000
    461       7.3165      0.00000
    462       7.3477      0.00000
    463       7.3542      0.00000
    464       7.3877      0.00000
    465       7.4084      0.00000
    466       7.4190      0.00000
    467       7.4258      0.00000
    468       7.4513      0.00000
    469       7.4661      0.00000
    470       7.4748      0.00000
    471       7.4823      0.00000
    472       7.4962      0.00000
    473       7.5140      0.00000
    474       7.5207      0.00000
    475       7.5467      0.00000
    476       7.5567      0.00000
    477       7.5738      0.00000
    478       7.5891      0.00000
    479       7.6057      0.00000
    480       7.6082      0.00000
    481       7.6201      0.00000
    482       7.6369      0.00000
    483       7.6530      0.00000
    484       7.6801      0.00000
    485       7.6867      0.00000
    486       7.7028      0.00000
    487       7.7289      0.00000
    488       7.7707      0.00000
    489       7.7757      0.00000
    490       7.8468      0.00000
    491       7.8594      0.00000
    492       7.8785      0.00000
    493       7.8842      0.00000
    494       7.8976      0.00000
    495       7.9168      0.00000
    496       7.9419      0.00000
    497       7.9593      0.00000
    498       7.9652      0.00000
    499       7.9850      0.00000
    500       7.9862      0.00000
    501       8.0197      0.00000
    502       8.0321      0.00000
    503       8.0538      0.00000
    504       8.0859      0.00000
    505       8.1514      0.00000
    506       8.2170      0.00000
    507       8.2576      0.00000
    508       8.2695      0.00000
    509       8.2982      0.00000
    510       8.3205      0.00000
    511       8.3483      0.00000
    512       8.3595      0.00000
    513       8.3851      0.00000
    514       8.3914      0.00000
    515       8.4188      0.00000
    516       8.4262      0.00000
    517       8.4389      0.00000
    518       8.4511      0.00000
    519       8.4887      0.00000
    520       8.5044      0.00000
    521       8.5541      0.00000
    522       8.5907      0.00000
    523       8.6005      0.00000
    524       8.6217      0.00000
    525       8.6652      0.00000
    526       8.7223      0.00000
    527       8.7614      0.00000
    528       8.8202      0.00000
    529       8.8592      0.00000
    530       8.8771      0.00000
    531       8.9051      0.00000
    532       8.9367      0.00000
    533       8.9923      0.00000
    534       9.0191      0.00000
    535       9.0199      0.00000
    536       9.0871      0.00000
    537       9.1508      0.00000
    538       9.1734      0.00000
    539       9.1830      0.00000
    540       9.2101      0.00000
    541       9.2379      0.00000
    542       9.2576      0.00000
    543       9.2782      0.00000
    544       9.3485      0.00000
    545       9.3765      0.00000
    546       9.4594      0.00000
    547       9.5487      0.00000
    548       9.6673      0.00000
    549       9.6999      0.00000
    550       9.7594      0.00000
    551       9.8041      0.00000
    552       9.8250      0.00000
    553       9.8375      0.00000
    554       9.8605      0.00000
    555       9.8740      0.00000
    556       9.9201      0.00000
    557       9.9309      0.00000
    558       9.9435      0.00000
    559       9.9651      0.00000
    560      10.0114      0.00000
    561      10.0663      0.00000
    562      10.0676      0.00000
    563      10.0944      0.00000
    564      10.1172      0.00000
    565      10.1539      0.00000
    566      10.1760      0.00000
    567      10.2043      0.00000
    568      10.2107      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.811 -19.182   0.021   0.008   0.000  -0.026  -0.009  -0.001
-19.182   7.148   0.012   0.003   0.001   0.002   0.001  -0.000
  0.021   0.012 -23.137   0.042  -0.002   7.532  -0.030   0.001
  0.008   0.003   0.042 -23.188  -0.004  -0.030   7.569   0.003
  0.000   0.001  -0.002  -0.004 -23.190   0.001   0.003   7.571
 -0.026   0.002   7.532  -0.030   0.001   6.400   0.012  -0.000
 -0.009   0.001  -0.030   7.569   0.003   0.012   6.383  -0.001
 -0.001  -0.000   0.001   0.003   7.571  -0.000  -0.001   6.379
 -0.001  -0.001  -0.000   0.000   0.012   0.000  -0.000  -0.011
  0.020   0.018   0.025   0.018   0.000  -0.010  -0.014  -0.000
 -0.005  -0.008  -0.019   0.002  -0.001   0.011  -0.003   0.000
 -0.002  -0.001   0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.014  -0.009  -0.039  -0.013   0.002   0.022   0.004  -0.001
 -0.001  -0.001  -0.000   0.000   0.016   0.000  -0.000  -0.014
  0.025   0.022   0.030   0.022   0.000  -0.013  -0.017  -0.000
 -0.007  -0.009  -0.024   0.002  -0.001   0.014  -0.003   0.000
 -0.003  -0.002   0.000   0.000  -0.003  -0.000  -0.001  -0.003
 -0.018  -0.011  -0.047  -0.016   0.002   0.027   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.812 -19.181   0.021   0.009   0.000  -0.027  -0.009  -0.001
-19.181   7.147   0.012   0.003   0.001   0.002   0.001  -0.000
  0.021   0.012 -23.135   0.042  -0.002   7.531  -0.030   0.001
  0.009   0.003   0.042 -23.187  -0.004  -0.030   7.568   0.003
  0.000   0.001  -0.002  -0.004 -23.189   0.001   0.003   7.570
 -0.027   0.002   7.531  -0.030   0.001   6.400   0.012  -0.000
 -0.009   0.001  -0.030   7.568   0.003   0.012   6.383  -0.001
 -0.001  -0.000   0.001   0.003   7.570  -0.000  -0.001   6.379
 -0.001  -0.001  -0.000   0.000   0.012  -0.000  -0.000  -0.011
  0.020   0.018   0.025   0.018   0.000  -0.011  -0.014  -0.000
 -0.005  -0.008  -0.019   0.002  -0.001   0.011  -0.002   0.000
 -0.002  -0.001   0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.015  -0.009  -0.039  -0.014   0.002   0.022   0.004  -0.001
 -0.001  -0.001   0.000   0.000   0.016  -0.000  -0.000  -0.014
  0.026   0.021   0.030   0.022   0.000  -0.013  -0.018  -0.000
 -0.007  -0.009  -0.024   0.002  -0.001   0.014  -0.003   0.001
 -0.003  -0.002   0.000   0.000  -0.003  -0.000  -0.001  -0.003
 -0.018  -0.011  -0.048  -0.017   0.002   0.027   0.005  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001  -0.000   0.000  -0.001   0.036  -0.015  -0.002  -0.030   0.001  -0.032   0.013
 -0.135   1.552  -0.005  -0.001  -0.000  -0.109  -0.009  -0.009  -0.023   0.493  -0.281  -0.029  -0.295   0.016  -0.307   0.184
  0.001  -0.005   1.964   0.000   0.000  -0.076   0.003  -0.000   0.001  -0.077   0.040   0.000   0.090  -0.001   0.068  -0.034
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.082  -0.000   0.000   0.001   0.017   0.000   0.060  -0.000  -0.003  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.000   0.003   0.048  -0.006  -0.020  -0.000  -0.003
 -0.001  -0.109  -0.076   0.003  -0.000   0.231   0.023  -0.001  -0.003  -0.432   0.198   0.004   0.438   0.002   0.275  -0.122
 -0.000  -0.009   0.003  -0.082  -0.000   0.023   0.191  -0.002   0.002  -0.026   0.058  -0.001   0.293  -0.001   0.014  -0.035
  0.000  -0.009  -0.000  -0.000  -0.082  -0.001  -0.002   0.206   0.066   0.003   0.017   0.315  -0.031  -0.049  -0.002  -0.012
 -0.001  -0.023   0.001   0.000   0.022  -0.003   0.002   0.066   3.131  -0.017   0.054   0.606   0.090  -1.866   0.007  -0.037
  0.036   0.493  -0.077   0.001   0.000  -0.432  -0.026   0.003  -0.017   4.153  -0.609  -0.012  -1.235   0.008  -2.575   0.380
 -0.015  -0.281   0.040   0.017   0.003   0.198   0.058   0.017   0.054  -0.609   8.431   0.045   0.501  -0.038   0.376  -5.480
 -0.002  -0.029   0.000   0.000   0.048   0.004  -0.001   0.315   0.606  -0.012   0.045   3.231  -0.100  -0.389   0.007  -0.029
 -0.030  -0.295   0.090   0.060  -0.006   0.438   0.293  -0.031   0.090  -1.235   0.501  -0.100  10.237  -0.063   0.799  -0.347
  0.001   0.016  -0.001  -0.000  -0.020   0.002  -0.001  -0.049  -1.866   0.008  -0.038  -0.389  -0.063   1.117  -0.003   0.026
 -0.032  -0.307   0.068  -0.003  -0.000   0.275   0.014  -0.002   0.007  -2.575   0.376   0.007   0.799  -0.003   1.622  -0.247
  0.013   0.184  -0.034  -0.015  -0.003  -0.122  -0.035  -0.012  -0.037   0.380  -5.480  -0.029  -0.347   0.026  -0.247   3.605
  0.002   0.019  -0.000  -0.000  -0.045  -0.002   0.001  -0.210  -0.390   0.007  -0.028  -2.050   0.069   0.253  -0.005   0.019
  0.026   0.184  -0.076  -0.053   0.005  -0.277  -0.202   0.021  -0.062   0.797  -0.348   0.069  -6.772   0.044  -0.533   0.246
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.003  -0.001  -0.002   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.003  -0.001  -0.002   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.005  -0.003   0.001  -0.006  -0.002  -0.003   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.003   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.000  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.006   0.002  -0.001   0.004   0.002   0.003  -0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.002   0.001   0.001  -0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.003   0.001  -0.001   0.003   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.230   6.313   1.685  10.228
    2        2.257   6.332   1.800  10.388
    3        2.258   6.331   1.803  10.391
    4        2.227   6.313   1.607  10.146
    5        2.227   6.313   1.605  10.144
    6        2.233   6.321   1.705  10.260
    7        2.229   6.318   1.619  10.167
    8        2.230   6.320   1.619  10.169
    9        2.250   6.325   1.765  10.340
   10        2.232   6.306   1.661  10.200
   11        2.230   6.302   1.666  10.198
   12        2.229   6.317   1.625  10.171
   13        2.231   6.323   1.625  10.179
   14        2.230   6.319   1.621  10.170
   15        2.228   6.316   1.620  10.164
   16        2.227   6.314   1.610  10.151
   17        2.229   6.318   1.618  10.165
   18        2.234   6.333   1.658  10.225
   19        2.232   6.326   1.642  10.199
   20        2.230   6.320   1.620  10.169
   21        2.234   6.328   1.634  10.195
   22        2.228   6.315   1.617  10.159
   23        2.231   6.321   1.623  10.174
   24        2.233   6.327   1.646  10.206
   25        2.231   6.322   1.618  10.170
   26        2.229   6.318   1.624  10.171
   27        2.246   6.318   1.748  10.312
   28        2.230   6.320   1.626  10.176
   29        2.231   6.323   1.629  10.183
   30        2.228   6.296   1.657  10.181
   31        2.230   6.320   1.620  10.170
   32        2.228   6.315   1.616  10.159
   33        2.235   6.316   1.672  10.224
   34        2.231   6.322   1.625  10.178
   35        2.231   6.322   1.625  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.526   0.000   5.106
   38        1.574   3.524   0.000   5.098
   39        1.576   3.557   0.000   5.133
   40        1.576   3.548   0.000   5.124
   41        1.576   3.547   0.000   5.123
   42        1.575   3.547   0.000   5.121
   43        1.577   3.556   0.000   5.133
   44        1.577   3.550   0.000   5.127
   45        1.617   3.330   0.000   4.947
   46        1.595   3.487   0.000   5.082
   47        1.584   3.562   0.000   5.146
   48        1.574   3.546   0.000   5.120
   49        1.575   3.551   0.000   5.125
   50        1.575   3.547   0.000   5.123
   51        1.577   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.550   0.000   5.126
   54        1.589   3.534   0.000   5.123
   55        1.576   3.553   0.000   5.129
   56        1.576   3.556   0.000   5.133
   57        1.575   3.523   0.000   5.098
   58        1.577   3.552   0.000   5.129
   59        1.576   3.547   0.000   5.123
   60        1.579   3.531   0.000   5.109
   61        1.576   3.547   0.000   5.123
   62        1.576   3.553   0.000   5.129
   63        1.619   3.319   0.000   4.938
   64        1.576   3.550   0.000   5.126
   65        1.575   3.550   0.000   5.125
   66        1.584   3.567   0.000   5.151
   67        1.576   3.548   0.000   5.124
   68        1.576   3.549   0.000   5.125
   69        1.597   3.501   0.000   5.098
   70        1.577   3.557   0.000   5.133
   71        1.574   3.545   0.000   5.118
   72        1.577   3.551   0.000   5.127
   73        1.578   3.556   0.000   5.134
   74        1.575   3.551   0.000   5.126
   75        1.575   3.546   0.000   5.121
   76        1.576   3.548   0.000   5.124
   77        1.576   3.552   0.000   5.129
   78        1.577   3.558   0.000   5.135
   79        1.575   3.551   0.000   5.126
   80        1.577   3.552   0.000   5.129
   81        1.579   3.548   0.000   5.128
   82        1.577   3.556   0.000   5.132
   83        1.578   3.561   0.000   5.139
   84        1.576   3.551   0.000   5.128
   85        1.576   3.551   0.000   5.127
   86        1.576   3.548   0.000   5.123
   87        1.577   3.544   0.000   5.121
   88        1.577   3.551   0.000   5.128
   89        1.577   3.554   0.000   5.131
   90        1.577   3.552   0.000   5.129
   91        1.577   3.555   0.000   5.132
   92        1.576   3.550   0.000   5.126
   93        1.576   3.552   0.000   5.128
   94        1.575   3.540   0.000   5.116
   95        1.576   3.551   0.000   5.128
   96        1.577   3.548   0.000   5.125
   97        1.576   3.558   0.000   5.134
   98        1.575   3.545   0.000   5.119
   99        1.579   3.540   0.000   5.119
  100        1.577   3.547   0.000   5.125
  101        1.576   3.550   0.000   5.126
  102        1.579   3.565   0.000   5.144
  103        1.577   3.552   0.000   5.129
  104        1.576   3.550   0.000   5.126
  105        1.578   3.563   0.000   5.141
  106        1.576   3.545   0.000   5.121
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.805 476.158  57.749 725.712



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.000  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.002
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.003   0.003
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.014   0.000   0.014
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.017   0.000   0.017
   46        0.001   0.012   0.000   0.014
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.019   0.000  -0.020
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58       -0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.018   0.000  -0.018
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.009
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.001   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1257: real time    0.1259
    FORLOC:  cpu time    0.0333: real time    0.0334
    FORHF :  cpu time  115.5406: real time  116.9224
    FORNL :  cpu time    0.8526: real time    0.8708
    STRESS:  cpu time    2.5013: real time    2.5031
    FORCOR:  cpu time    0.3439: real time    0.3439
    FORHAR:  cpu time    0.0456: real time    0.0456
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21515.05960-21407.41910-15047.54623   173.23857   397.54327   404.67830
  Hartree  7254.42884  7307.43182 11470.00569    68.13380   232.67315   248.32732
  E(xc)   -3310.64027 -3310.44462 -3309.61369     0.32687     0.37446     0.31940
  Local     -28.32175  -181.87252-10650.90241  -219.86293  -618.60548  -643.00907
  n-local -1037.84665 -1038.71051 -1033.19625    -2.04904    -3.91024    -2.83148
  augment  2308.11780  2307.85528  2301.89114    -1.40616     0.67532     0.39187
  Kinetic 15837.43051 15830.80418 15779.42361   -18.52630    -6.20657    -4.35534
  Fock    -2681.41315 -2681.71898 -2679.67175    -0.42305    -1.71318    -1.23536
  -------------------------------------------------------------------------------------
  Total      -4.06105    -4.83123    -0.36667    -0.56824     0.83073     2.28562
  in kB      -5.29921    -6.30422    -0.47847    -0.74149     1.08401     2.98248
  external pressure =       -4.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.218E+02 0.978E+02 0.116E+02   0.217E+02 -.984E+02 -.113E+02   -.123E+00 -.253E+01 -.455E+00   0.458E-02 -.544E-02 0.588E-02
   0.123E+02 -.202E+03 0.317E+02   -.127E+02 0.199E+03 -.330E+02   -.120E+00 -.222E+01 -.123E+01   0.627E-05 -.866E-02 0.118E-01
   0.193E+03 -.364E+01 -.182E+02   -.191E+03 0.390E+01 0.197E+02   0.202E+01 0.230E+00 0.159E+01   0.946E-02 0.103E-01 -.424E-03
   0.283E+02 0.467E+02 0.136E+02   -.285E+02 -.466E+02 -.134E+02   0.499E-01 0.101E+00 0.241E+00   -.322E-02 -.115E-01 0.651E-03
   0.465E+02 -.530E+02 -.334E+01   -.461E+02 0.527E+02 0.306E+01   0.386E+00 -.305E+00 -.228E-01   0.247E-02 -.263E-02 -.741E-04
   -.802E+02 0.595E+01 0.114E+02   0.807E+02 -.620E+01 -.119E+02   0.277E+01 -.119E+00 0.616E+00   -.719E-02 0.625E-02 -.922E-03
   -.116E+02 0.144E+02 0.438E-01   0.119E+02 -.146E+02 0.602E-01   0.320E+00 -.389E+00 0.168E-01   -.214E-03 -.557E-02 0.230E-02
   -.590E+02 -.306E+02 -.930E+01   0.589E+02 0.307E+02 0.931E+01   -.880E-01 -.101E+00 -.284E+00   -.752E-02 0.309E-02 -.147E-03
   0.107E+02 0.158E+02 -.281E+03   -.113E+02 -.156E+02 0.278E+03   -.306E+00 0.175E+01 -.147E+01   -.144E-02 0.698E-02 -.803E-02
   -.952E+01 0.666E+02 -.151E+03   0.936E+01 -.687E+02 0.153E+03   -.245E+00 -.166E+01 0.985E+00   0.432E-02 0.746E-03 0.434E-02
   0.295E+01 -.977E+02 -.414E+02   -.318E+01 0.953E+02 0.401E+02   0.108E+00 -.241E+01 -.155E+00   0.625E-02 -.111E-01 -.777E-03
   0.554E+02 -.205E+02 -.387E+02   -.554E+02 0.203E+02 0.392E+02   0.191E-01 0.364E+00 0.299E+00   0.144E-01 0.120E-01 -.200E-02
   0.407E+02 0.222E+02 -.632E+02   -.408E+02 -.223E+02 0.631E+02   -.395E+00 0.587E-01 -.350E+00   0.229E-02 -.491E-03 -.271E-02
   0.300E+02 -.220E+01 -.254E+02   -.297E+02 0.237E+01 0.253E+02   0.172E+00 -.116E-01 -.997E-01   0.517E-02 -.760E-02 -.403E-03
   -.577E+02 -.246E+02 -.307E+02   0.577E+02 0.246E+02 0.310E+02   -.637E-01 -.950E-01 0.378E+00   -.654E-02 0.711E-02 -.310E-02
   -.182E+02 0.249E+02 -.334E+02   0.183E+02 -.252E+02 0.330E+02   0.247E+00 -.103E+00 -.126E+00   -.801E-02 -.177E-02 0.123E-02
   -.207E+02 -.411E+01 -.673E+01   0.210E+02 0.424E+01 0.659E+01   0.270E+00 -.202E+00 0.217E+00   -.686E-02 -.605E-02 -.233E-02
   0.245E+02 -.197E+02 0.394E+01   -.240E+02 0.189E+02 -.367E+01   0.859E+00 -.464E+00 0.444E-01   0.789E-02 0.454E-02 -.254E-02
   0.188E+01 0.199E+02 0.563E+01   -.248E+01 -.190E+02 -.515E+01   -.680E+00 0.553E+00 0.189E+00   0.517E-02 -.533E-03 -.458E-02
   0.200E+02 0.436E+01 -.828E+01   -.199E+02 -.408E+01 0.808E+01   0.421E-01 -.830E-01 -.593E-03   0.342E-02 -.121E-01 -.697E-02
   0.125E+02 -.229E+02 0.333E+01   -.123E+02 0.226E+02 -.338E+01   0.134E+00 -.193E+00 -.171E+00   0.198E-03 0.538E-02 0.364E-02
   0.295E+01 0.194E+02 0.243E+02   -.285E+01 -.191E+02 -.241E+02   -.392E-01 -.800E-03 0.445E+00   -.437E-02 -.190E-02 0.117E-02
   -.413E+01 -.110E+02 0.323E+01   0.411E+01 0.107E+02 -.321E+01   -.169E-01 -.343E+00 0.102E+00   0.372E-03 -.765E-02 0.209E-02
   -.226E+02 -.372E+01 -.151E+02   0.219E+02 0.454E+01 0.147E+02   -.589E+00 0.721E+00 -.381E+00   -.836E-02 0.197E-02 -.157E-02
   0.224E+01 0.714E+01 -.271E+01   -.196E+01 -.761E+01 0.251E+01   0.399E+00 -.203E+00 -.255E-01   -.555E-03 0.299E-02 -.314E-02
   -.288E+02 -.716E+01 -.308E+02   0.285E+02 0.715E+01 0.308E+02   -.150E+00 0.151E+00 -.347E+00   0.315E-03 -.267E-02 -.317E-02
   -.921E+01 -.519E+01 0.296E+03   0.873E+01 0.554E+01 -.292E+03   -.162E+01 0.328E+00 0.136E+01   0.620E-04 0.659E-02 0.159E-02
   0.113E+02 0.537E+02 0.245E+02   -.114E+02 -.532E+02 -.250E+02   -.745E-02 -.322E-01 -.478E+00   -.105E-02 -.126E-01 -.129E-02
   0.209E+02 -.395E+02 0.375E+02   -.209E+02 0.395E+02 -.376E+02   0.132E+00 0.136E+00 -.348E+00   0.489E-02 0.507E-03 0.370E-02
   0.123E+03 0.170E+02 0.433E+02   -.120E+03 -.164E+02 -.422E+02   0.220E+01 0.426E+00 0.235E+00   -.645E-02 0.863E-02 0.204E-02
   -.489E+00 0.237E+02 0.875E+01   0.483E+00 -.238E+02 -.864E+01   0.110E+00 0.182E-01 -.168E+00   -.275E-02 -.930E-02 0.194E-02
   0.672E+01 -.201E+02 0.234E+02   -.668E+01 0.200E+02 -.235E+02   0.265E+00 0.806E-02 0.172E+00   -.841E-03 0.358E-02 0.275E-02
   -.722E+02 -.926E+01 0.127E+03   0.740E+02 0.915E+01 -.128E+03   0.171E+01 -.468E-01 -.146E+01   -.338E-02 0.957E-02 -.891E-03
   -.190E+02 0.222E+02 0.325E+02   0.190E+02 -.224E+02 -.325E+02   0.284E+00 -.202E+00 0.167E+00   0.502E-02 -.791E-02 -.130E-02
   -.355E+02 -.429E+02 0.644E+02   0.356E+02 0.430E+02 -.645E+02   0.734E-02 0.187E+00 0.438E+00   -.323E-02 0.107E-02 0.247E-02
   0.198E+02 0.902E+00 -.129E+03   -.214E+02 0.399E+00 0.132E+03   0.138E+01 -.744E+00 -.332E+01   -.515E-02 0.534E-02 -.115E-01
   -.653E+01 0.989E+02 0.772E+02   0.707E+01 -.108E+03 -.844E+02   -.536E+00 0.769E+01 0.637E+01   0.336E-02 -.934E-03 0.111E-01
   -.283E+01 -.420E+02 0.680E+02   0.402E+01 0.402E+02 -.761E+02   -.115E+01 0.161E+01 0.711E+01   0.326E-02 -.620E-02 -.428E-02
   0.454E+02 -.781E+01 0.624E+02   -.461E+02 0.858E+01 -.699E+02   0.626E+00 -.721E+00 0.651E+01   0.415E-02 0.453E-02 0.331E-03
   0.235E+02 0.116E+02 0.773E+02   -.242E+02 -.113E+02 -.839E+02   0.732E+00 -.172E+00 0.597E+01   -.494E-02 -.264E-02 0.384E-02
   0.246E+02 -.176E+02 0.880E+02   -.251E+02 0.182E+02 -.955E+02   0.482E+00 -.487E+00 0.659E+01   0.603E-03 0.214E-02 -.101E-03
   -.242E+02 0.602E+01 0.744E+02   0.232E+02 -.647E+01 -.816E+02   0.978E+00 0.419E+00 0.641E+01   -.127E-01 0.186E-02 -.210E-02
   -.428E+01 0.172E+02 0.892E+02   0.359E+01 -.181E+02 -.962E+02   0.642E+00 0.752E+00 0.602E+01   -.615E-02 -.570E-02 -.350E-03
   -.601E+01 -.105E+02 0.988E+02   0.459E+01 0.103E+02 -.107E+03   0.130E+01 0.231E+00 0.703E+01   -.929E-02 -.204E-02 -.320E-02
   0.153E+03 0.884E+02 -.757E+01   -.187E+03 -.127E+03 -.604E+00   0.304E+02 0.339E+02 0.740E+01   0.602E-02 0.952E-02 0.278E-02
   -.201E+02 0.268E+03 -.166E+03   0.202E+02 -.287E+03 0.179E+03   -.259E-01 0.164E+02 -.110E+02   -.455E-02 0.493E-02 0.613E-02
   0.754E+01 0.598E+02 -.686E+02   -.860E+01 -.698E+02 0.737E+02   0.973E+00 0.854E+01 -.463E+01   -.729E-03 -.640E-02 0.690E-02
   0.674E+02 -.244E+02 -.128E+03   -.698E+02 0.234E+02 0.136E+03   0.215E+01 0.757E+00 -.717E+01   0.109E-01 0.463E-02 0.483E-02
   0.907E+02 0.334E+02 -.116E+03   -.944E+02 -.325E+02 0.123E+03   0.321E+01 -.688E+00 -.593E+01   -.599E-03 0.472E-02 0.832E-03
   -.268E+01 0.347E+01 -.975E+02   0.427E+01 -.370E+01 0.105E+03   -.156E+01 0.160E+00 -.619E+01   0.654E-02 -.514E-02 -.483E-02
   -.215E+02 -.259E+02 -.111E+03   0.195E+02 0.266E+02 0.120E+03   0.183E+01 -.471E+00 -.732E+01   -.378E-02 0.207E-02 -.319E-02
   -.364E+02 0.292E+02 -.973E+02   0.369E+02 -.298E+02 0.104E+03   -.452E+00 0.543E+00 -.573E+01   0.139E-02 0.148E-02 -.837E-03
   -.146E+02 0.103E+02 -.106E+03   0.149E+02 -.115E+02 0.114E+03   -.289E+00 0.810E+00 -.675E+01   -.230E-02 -.276E-02 0.681E-03
   -.159E+02 -.122E+02 0.133E+03   0.150E+02 0.132E+02 -.138E+03   0.123E+01 -.875E+00 0.403E+01   -.674E-02 0.172E-01 0.319E-02
   -.822E+01 0.338E+02 -.700E+02   0.850E+01 -.337E+02 0.767E+02   -.191E+00 -.217E+00 -.593E+01   0.452E-02 0.961E-03 0.570E-02
   0.268E+01 -.538E+02 -.707E+02   -.263E+01 0.551E+02 0.785E+02   -.868E-01 -.114E+01 -.663E+01   0.551E-03 0.602E-02 -.309E-02
   0.437E+02 -.126E+01 -.757E+02   -.422E+02 0.116E+01 0.846E+02   -.137E+01 0.486E-01 -.775E+01   0.756E-02 0.615E-02 0.399E-02
   0.128E+02 0.163E+02 -.920E+02   -.127E+02 -.160E+02 0.998E+02   -.148E+00 -.314E+00 -.691E+01   -.424E-03 -.846E-02 0.220E-02
   0.240E+01 -.130E+02 -.872E+02   -.148E+01 0.124E+02 0.948E+02   -.771E+00 0.500E+00 -.672E+01   0.429E-02 0.503E-02 0.384E-02
   -.793E+02 0.275E+01 -.760E+02   0.869E+02 -.297E+01 0.827E+02   -.665E+01 0.195E+00 -.588E+01   -.592E-02 0.617E-02 -.149E-02
   -.124E+02 -.643E+00 -.945E+02   0.132E+02 0.170E+01 0.102E+03   -.778E+00 -.974E+00 -.675E+01   0.449E-03 -.227E-02 0.179E-02
   -.150E+02 -.246E+01 -.775E+02   0.155E+02 0.144E+01 0.838E+02   -.482E+00 0.894E+00 -.554E+01   0.107E-02 -.190E-03 0.144E-02
   -.777E+02 -.182E+03 -.597E+01   0.109E+03 0.224E+03 0.136E+02   -.273E+02 -.373E+02 -.685E+01   -.479E-02 0.539E-02 0.277E-02
   0.214E+02 0.213E+02 0.118E+03   -.220E+02 -.191E+02 -.126E+03   0.498E+00 -.195E+01 0.703E+01   0.128E-02 -.139E-02 -.158E-02
   0.211E+02 -.560E+02 0.128E+03   -.204E+02 0.576E+02 -.137E+03   -.345E+00 -.136E+01 0.766E+01   0.731E-02 -.643E-02 0.475E-03
   -.481E+02 -.947E+01 0.681E+02   0.576E+02 0.107E+02 -.725E+02   -.846E+01 -.115E+01 0.380E+01   -.572E-03 0.910E-02 -.146E-02
   -.388E+00 0.266E+02 0.109E+03   0.101E+01 -.280E+02 -.116E+03   -.595E+00 0.123E+01 0.661E+01   0.100E-02 -.466E-02 0.324E-02
   -.309E+01 -.255E+02 0.913E+02   0.394E+01 0.270E+02 -.980E+02   -.820E+00 -.130E+01 0.589E+01   0.132E-02 0.586E-02 0.774E-02
   -.280E+03 0.399E+02 0.181E+03   0.299E+03 -.426E+02 -.193E+03   -.168E+02 0.252E+01 0.111E+02   -.658E-02 0.844E-03 -.114E-02
   -.266E+02 0.160E+02 0.104E+03   0.273E+02 -.145E+02 -.111E+03   -.620E+00 -.142E+01 0.560E+01   -.135E-03 -.151E-02 0.414E-02
   -.323E+02 -.987E+02 0.120E+03   0.315E+02 0.103E+03 -.127E+03   0.460E+00 -.386E+01 0.578E+01   -.285E-02 0.478E-02 -.204E-02
   0.686E+01 -.452E+02 0.166E+03   -.697E+01 0.462E+02 -.175E+03   0.200E+00 -.747E+00 0.801E+01   -.376E-02 -.421E-03 -.104E-01
   -.146E+02 0.324E+02 0.160E+03   0.163E+02 -.320E+02 -.168E+03   -.145E+01 -.151E+00 0.686E+01   -.485E-02 0.138E-02 -.776E-02
   0.118E+02 -.199E+01 0.102E+03   -.122E+02 0.234E+01 -.109E+03   0.417E+00 -.277E+00 0.559E+01   -.159E-02 -.306E-02 0.442E-02
   0.317E+02 -.314E+02 0.129E+03   -.333E+02 0.323E+02 -.137E+03   0.130E+01 -.563E+00 0.721E+01   0.313E-02 0.329E-02 0.642E-02
   0.280E+02 0.127E+02 0.981E+02   -.293E+02 -.119E+02 -.104E+03   0.114E+01 -.783E+00 0.524E+01   0.316E-02 -.247E-02 0.717E-03
   0.724E+01 -.957E+00 0.105E+03   -.791E+01 0.918E+00 -.111E+03   0.586E+00 0.122E+00 0.591E+01   0.225E-02 -.395E-02 0.716E-02
   -.204E+02 -.356E+02 0.153E+03   0.201E+02 0.372E+02 -.161E+03   0.260E+00 -.140E+01 0.735E+01   0.208E-02 -.279E-02 0.547E-04
   0.720E+01 0.391E+02 0.133E+03   -.962E+01 -.401E+02 -.139E+03   0.218E+01 0.735E+00 0.594E+01   0.274E-02 0.318E-02 -.505E-02
   -.202E+02 -.644E+00 0.115E+03   0.214E+02 0.710E+00 -.123E+03   -.112E+01 -.166E+00 0.697E+01   0.904E-02 0.366E-02 0.808E-02
   -.157E+02 -.841E+01 -.120E+03   0.166E+02 0.900E+01 0.133E+03   -.739E+00 -.383E+00 -.120E+02   0.596E-02 -.151E-02 -.167E-01
   -.155E+01 0.303E+01 -.821E+02   0.236E+01 -.233E+01 0.876E+02   -.753E+00 -.563E+00 -.485E+01   0.452E-02 -.847E-02 -.283E-02
   0.140E+02 0.397E+01 -.903E+02   -.146E+02 -.532E+01 0.965E+02   0.563E+00 0.119E+01 -.549E+01   0.103E-02 0.605E-02 -.406E-02
   0.260E+02 -.214E+01 -.890E+02   -.270E+02 0.182E+01 0.971E+02   0.944E+00 0.312E+00 -.714E+01   -.219E-02 0.321E-02 0.986E-03
   0.956E+01 0.194E+02 -.870E+02   -.104E+02 -.201E+02 0.934E+02   0.765E+00 0.371E+00 -.559E+01   -.493E-02 -.402E-02 0.668E-03
   -.163E+02 0.558E+01 -.997E+02   0.180E+02 -.672E+01 0.108E+03   -.154E+01 0.942E+00 -.697E+01   0.639E-02 0.106E-02 0.433E-02
   0.329E+00 -.119E+02 -.639E+02   -.808E+00 0.131E+02 0.687E+02   0.475E+00 -.991E+00 -.427E+01   -.225E-04 0.162E-02 -.498E-02
   -.870E+01 0.130E+02 -.109E+03   0.879E+01 -.136E+02 0.117E+03   -.800E-01 0.410E+00 -.725E+01   0.335E-02 -.767E-02 -.442E-02
   0.737E+01 -.196E+02 -.114E+03   -.897E+01 0.213E+02 0.123E+03   0.145E+01 -.126E+01 -.768E+01   -.991E-02 0.555E-02 -.108E-02
   0.400E+02 -.105E+02 -.162E+03   -.414E+02 0.104E+02 0.171E+03   0.122E+01 0.100E-01 -.778E+01   0.752E-02 0.112E-01 -.694E-02
   0.387E+02 0.221E+02 -.150E+03   -.405E+02 -.222E+02 0.158E+03   0.148E+01 0.775E-01 -.670E+01   0.283E-03 -.581E-02 -.114E-02
   0.176E+02 -.269E+02 -.118E+03   -.175E+02 0.287E+02 0.125E+03   -.989E-01 -.146E+01 -.646E+01   0.656E-03 -.115E-01 -.418E-03
   0.245E+01 -.400E+01 -.101E+03   -.249E+01 0.335E+01 0.108E+03   -.658E-01 0.604E+00 -.555E+01   -.497E-03 0.458E-02 -.355E-03
   -.259E+00 -.182E+00 -.125E+03   0.996E-01 0.104E+01 0.134E+03   0.207E+00 -.786E+00 -.787E+01   -.154E-02 0.108E-02 -.354E-02
   -.125E+02 0.865E+00 -.109E+03   0.136E+02 -.782E+00 0.117E+03   -.739E+00 -.644E-01 -.659E+01   -.301E-02 -.388E-02 -.257E-02
   -.335E+02 0.212E+02 -.163E+03   0.332E+02 -.241E+02 0.171E+03   0.157E+00 0.253E+01 -.691E+01   -.511E-02 0.753E-03 0.244E-02
   -.272E+02 -.833E+01 -.128E+03   0.274E+02 0.109E+02 0.134E+03   -.288E+00 -.230E+01 -.504E+01   0.594E-04 -.260E-02 0.292E-02
   -.240E+02 -.381E+02 -.105E+03   0.244E+02 0.408E+02 0.111E+03   -.286E+00 -.243E+01 -.552E+01   -.200E-02 -.965E-02 -.570E-03
   -.303E+01 0.269E+02 0.132E+03   0.336E+01 -.293E+02 -.147E+03   -.264E+00 0.211E+01 0.129E+02   -.102E-02 -.210E-04 0.263E-02
   0.699E+01 -.347E+01 0.571E+02   -.793E+01 0.365E+01 -.615E+02   0.881E+00 -.126E+00 0.402E+01   0.206E-02 -.335E-02 -.708E-02
   0.423E+01 -.207E+02 0.886E+02   -.437E+01 0.217E+02 -.964E+02   0.419E-01 -.930E+00 0.674E+01   0.526E-02 -.926E-02 -.548E-02
   -.684E+01 -.717E+01 0.834E+02   0.850E+01 0.696E+01 -.889E+02   -.131E+01 0.187E+00 0.484E+01   0.669E-03 0.414E-02 -.234E-04
   0.127E+02 0.197E+02 0.116E+03   -.136E+02 -.209E+02 -.125E+03   0.786E+00 0.107E+01 0.801E+01   -.606E-03 -.541E-02 0.305E-03
   0.113E+02 -.997E+01 0.985E+02   -.114E+02 0.109E+02 -.106E+03   -.285E+00 -.894E+00 0.673E+01   -.642E-03 -.102E-02 0.151E-02
   -.460E+01 -.261E+02 0.737E+02   0.392E+01 0.282E+02 -.787E+02   0.470E+00 -.202E+01 0.430E+01   -.121E-03 0.829E-02 0.240E-02
   -.138E+02 0.693E+01 0.103E+03   0.147E+02 -.718E+01 -.111E+03   -.812E+00 0.238E+00 0.709E+01   -.126E-02 0.233E-02 -.620E-03
   -.819E+01 0.184E+02 0.888E+02   0.823E+01 -.203E+02 -.956E+02   -.117E+00 0.178E+01 0.605E+01   0.210E-03 -.739E-02 0.315E-02
 -----------------------------------------------------------------------------------------------
   0.263E+02 -.253E+02 0.584E+00   0.224E-12 -.163E-12 0.328E-11   -.895E+01 0.973E+01 -.166E+00   0.899E-02 -.491E-02 0.255E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01905      5.49607      2.38874         0.066131     -0.033112     -0.026194
      0.01510      9.20256      2.43141        -0.081763      0.127715     -0.238284
      4.03932      1.92757      2.34072        -0.053155     -0.024874     -0.019481
      3.80982      5.66901      2.39695        -0.079398     -0.019244     -0.029959
      3.82510      9.44389      2.39859         0.002787      0.012134     -0.114072
      7.71106      1.90417      2.39351        -0.125064     -0.206310     -0.069531
      7.60231      5.65363      2.41495        -0.012525      0.085294      0.119715
      7.58364      9.44525      2.37663         0.069184      0.159982      0.103726
     11.29698      0.04328      9.30736        -0.095361     -0.490881     -0.192826
     11.28297      3.59984      0.06375         0.086330     -0.045740      0.160927
      0.02528      7.47710      0.00029        -0.113557      0.235502     -0.069032
      3.77827      0.03370     -0.00018        -0.086604     -0.224491      0.015040
      3.72093      3.80237      9.54440         0.201353     -0.013190      0.047935
      3.80110      7.56693     -0.00022         0.042304      0.117737      0.023786
      7.52893      0.00595      0.01560         0.156073      0.010776     -0.023050
      7.56942      3.78914     -0.00742        -0.177799     -0.147132     -0.183156
      7.58162      7.53734      0.01987         0.023636      0.235208     -0.214630
      1.98014     11.25572      7.14354        -0.355020     -0.175128      0.137293
      1.83914      3.82219      7.20785        -0.077205      0.099070      0.030983
      1.92065      7.53804      7.19713         0.006509      0.122239     -0.036787
      5.66803      0.00175      7.15966         0.171851     -0.078755      0.026660
      5.64670      3.78526      7.22369         0.119301      0.185130     -0.153085
      5.69806      7.53435      7.20151         0.038003      0.049483     -0.079647
      9.34909      0.05785      7.12184         0.054336      0.215259      0.187294
      9.44971      3.78793      7.16745        -0.108587     -0.161145     -0.129497
      9.45705      7.58190      7.17178        -0.085657     -0.058142      0.272019
      1.79113      1.90650      4.96326         0.200932     -0.103129      0.462879
      1.91729      5.65722      4.76877        -0.008982      0.215443      0.035615
      1.92510      9.41653      4.75938        -0.081536     -0.061749      0.164277
      5.72337      1.92557      4.80620         0.234131      0.010317     -0.042473
      5.69249      5.67210      4.78367         0.068267      0.002855      0.144083
      5.71363      9.43309      4.80472        -0.097660     -0.040442     -0.097710
      9.55884      1.92516      4.69726        -0.094914      0.068759      0.398136
      9.48440      5.68691      4.81268        -0.062795     -0.086275     -0.004970
      9.46121      9.47395      4.80893         0.112864     -0.052091     -0.239469
     11.24232      1.79349      0.08430         0.049568      0.470537      0.008975
      0.03081      5.72048      0.36670        -0.079733     -0.288189      0.170044
      0.05666      9.62959      0.62290        -0.128639      0.068287      0.085775
      3.79712      1.90716      0.36515        -0.005719     -0.059574     -0.060666
      3.74021      5.67738      0.39271         0.060663      0.008605      0.226550
      3.78129      9.45126      0.42749         0.059612      0.034576      0.065985
      7.55867      1.90732      0.39606         0.131445      0.030874      0.104734
      7.55739      5.67880      0.43732         0.038502     -0.031588     -0.046830
      7.50418      9.43457      0.41482         0.064767      0.053861     -0.048963
      0.52168      0.52244      2.21012         0.677200      0.828156      0.351980
      0.03108      3.77602      1.92093         0.031225      0.213822     -0.362402
     11.30368      7.50375      2.03260         0.053220     -0.262187     -0.200804
      3.75249      0.04552      1.96361        -0.020622     -0.117461      0.011414
      3.70325      3.77312      1.96774         0.005413      0.109849     -0.037458
      3.87062      7.55931      1.99561        -0.211031     -0.050690     -0.048847
      7.52299      0.00707      1.96649         0.086362      0.130810     -0.102149
      7.64745      3.79259      1.98858        -0.043957     -0.027039     -0.032150
      7.60280      7.57415      1.99579        -0.017885     -0.293341      0.067364
      0.03207      1.94333      4.61271         0.521610     -0.028262      0.140849
      0.03013      5.62452      4.38739         0.055024     -0.094174     -0.047578
      0.02779      9.43420      4.38524        -0.061514     -0.002228      0.286081
      3.56113      1.90844      4.11530        -0.106054     -0.041938      0.085109
      3.80383      5.68303      4.36843        -0.061056     -0.002603     -0.100049
      3.80399      9.40837      4.38328         0.039421     -0.015304     -0.167572
      7.49073      1.91057      4.42198         0.054613      0.007717      0.018026
      7.57318      5.71660      4.39581        -0.062566     -0.067028     -0.116136
      7.57830      9.41210      4.36451        -0.020251      0.003012      0.020050
      1.27967      1.44451      2.44721        -0.523985     -0.915092     -0.219248
      1.91672      5.69531      2.82122        -0.008363     -0.103735     -0.134316
      1.90125      9.44361      2.80325         0.291745      0.070874      0.023643
      5.73408      1.96255      2.78078        -0.134936     -0.100248      0.006465
      5.69346      5.60735      2.80901        -0.067357      0.069877     -0.114772
      5.68880      9.49514      2.80406        -0.089458     -0.071078      0.092085
      9.40610      1.76860      2.87116         0.127741      0.128576     -0.041874
      9.46560      5.67159      2.82809        -0.053221     -0.069861     -0.137033
      9.48866      9.55785      2.79679        -0.310335     -0.034640      0.002356
      1.90404     -0.02732      5.17919         0.122764      0.157259      0.073123
      1.92593      3.78670      5.21314         0.027910      0.146922      0.149346
      1.89846      7.53101      5.20913         0.000984      0.037853      0.016016
      5.62738     -0.00169      5.19096        -0.072097      0.291510     -0.040728
      5.62783      3.78973      5.18784        -0.072218     -0.122779      0.078775
      5.67528      7.55222      5.21422        -0.001637      0.097599     -0.047104
      9.43514      0.02061      5.19427        -0.036957      0.033762     -0.130048
      9.39686      3.81160      5.19596         0.075180     -0.266475     -0.072854
      9.51703      7.57838      5.20305        -0.094261     -0.127914     -0.050266
      1.90754      1.86547      6.81485         0.014539      0.160520     -0.322324
      1.92294      5.66901      6.80400        -0.047476      0.049527     -0.043306
      1.92515      9.41142      6.76451         0.050128      0.023459     -0.033819
      5.62280      1.90395      6.75448         0.011970      0.033536     -0.104669
      5.64531      5.67207      6.78105         0.067038     -0.273449     -0.063019
      5.75852      9.44570      6.78767        -0.084137     -0.065835     -0.165785
      9.41415      1.90622      6.80853         0.069414      0.006974     -0.090598
      9.46690      5.69458      6.78114        -0.002327     -0.063844     -0.125716
      9.35710      9.43891      6.76010         0.048852      0.198503     -0.078174
      1.91490      0.00402      9.10157         0.086078     -0.045175     -0.032015
      1.85991      3.74663      9.16405        -0.058865      0.081333      0.027735
      1.90786      7.60061      9.18147         0.047761      0.041481     -0.037169
      5.65767     11.31740      9.16379        -0.126754      0.046879     -0.139922
      5.65189      3.82228      9.18117         0.079554     -0.052190     -0.060016
      5.66732      7.54744      9.17218         0.320824      0.005269      0.030652
      9.40141     11.23509      9.12413        -0.088478      0.074011     -0.094466
      9.44219      3.83073      9.14390        -0.100025     -0.016180      0.216937
      9.45597      7.64185      9.18952         0.082400     -0.060364      0.009995
     -0.00593     11.24167      7.47360         0.030964      0.114912      0.240181
     -0.00157      3.77728      7.52272         0.065532      0.030517      0.153597
      0.02799      7.58344      7.62471        -0.100911     -0.033503     -0.054345
      3.79813     11.29678      7.55158         0.151123      0.015707      0.079725
      3.76136      3.76008      7.59248         0.004112      0.093497      0.196264
      3.81468      7.58437      7.59293        -0.402927     -0.082236      0.123428
      7.52308      0.09711      7.57825        -0.137682     -0.170668     -0.035108
      7.53565      3.78347      7.59610        -0.020743      0.027244      0.152227
      7.58053      7.47931      7.60517        -0.107491      0.128094      0.158297
 -----------------------------------------------------------------------------------
    total drift:                                0.075051      0.077305      0.057039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1175.99172664 eV

  energy  without entropy=    -1175.99172664  energy(sigma->0) =    -1175.99172664
 
 d Force = 0.1968863E-01[ 0.237E-04, 0.394E-01]  d Energy = 0.1934901E-01 0.340E-03
 d Force = 0.3022396E+01[ 0.282E+01, 0.322E+01]  d Ewald  = 0.3021965E+01 0.432E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7930: real time    2.7936


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0605
    FEWALD:  cpu time    0.0029: real time    0.0035

 real space projection operators:
  total allocation   :      26264.48 KBytes
  max/ min on nodes  :       2199.44       2181.50

    ORTHCH:  cpu time    0.3293: real time    0.3344
     LOOP+:  cpu time  556.6617: real time  564.0371


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3206
    SETDIJ:  cpu time    2.4381: real time    2.4388
     EDDAV:  cpu time   58.9168: real time   59.4752
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1234
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8002: real time   62.3605

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.9634864E-01  (-0.6467467E+00)
 number of electron     852.0000051 magnetization       0.0000000
 augmentation part      164.0089235 magnetization       0.0007232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26036.83719540
  -exchange      EXHF   =      2657.49637231
  -V(xc)+E(xc)   XCENC  =      3213.97647868
  PAW double counting   =    104287.52181381  -103328.41852026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.64435828
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.89537869 eV

  energy without entropy =    -1175.89537869  energy(sigma->0) =    -1175.89537869
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3217
    SETDIJ:  cpu time    2.4830: real time    2.4948
     EDDAV:  cpu time   59.0993: real time   59.8089
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1234
    MIXING:  cpu time    0.0015: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0292: real time   62.7511

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1391393E+00  (-0.7452604E-01)
 number of electron     852.0000051 magnetization       0.0000001
 augmentation part      164.0051327 magnetization       0.0006616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26036.73510620
  -exchange      EXHF   =      2657.54339585
  -V(xc)+E(xc)   XCENC  =      3213.98004728
  PAW double counting   =    104292.45117358  -103333.36126967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.92278932
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.03451803 eV

  energy without entropy =    -1176.03451803  energy(sigma->0) =    -1176.03451803
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3216
    SETDIJ:  cpu time    2.4329: real time    2.4350
     EDDAV:  cpu time   59.4188: real time   59.9300
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1226: real time    0.1253
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.2981: real time   62.8146

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1050357E-01  (-0.7163814E-02)
 number of electron     852.0000051 magnetization       0.0000000
 augmentation part      164.0022814 magnetization       0.0006346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26036.98906970
  -exchange      EXHF   =      2657.58192584
  -V(xc)+E(xc)   XCENC  =      3213.99179753
  PAW double counting   =    104295.48993241  -103336.38081550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.74882263
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.04502160 eV

  energy without entropy =    -1176.04502160  energy(sigma->0) =    -1176.04502160
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3236
    SETDIJ:  cpu time    2.4556: real time    2.4780
     EDDAV:  cpu time   58.3262: real time   58.6187
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1203: real time    0.1203
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2229: real time   61.5428

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.3500913E-03  (-0.4103992E-03)
 number of electron     852.0000052 magnetization       0.0000001
 augmentation part      164.0005269 magnetization       0.0006453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26037.15510916
  -exchange      EXHF   =      2657.57729612
  -V(xc)+E(xc)   XCENC  =      3213.99791559
  PAW double counting   =    104297.42577315  -103338.28440875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.61616891
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.04467151 eV

  energy without entropy =    -1176.04467151  energy(sigma->0) =    -1176.04467151
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3183
    SETDIJ:  cpu time    2.4287: real time    2.4304
     EDDAV:  cpu time   59.1514: real time   59.9113
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1221: real time    0.1224
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.0225: real time   62.7851

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1279986E-03  (-0.7825881E-04)
 number of electron     852.0000052 magnetization       0.0000000
 augmentation part      164.0003938 magnetization       0.0006506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26037.23172799
  -exchange      EXHF   =      2657.57029306
  -V(xc)+E(xc)   XCENC  =      3214.00001227
  PAW double counting   =    104298.83405671  -103339.66135051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.56585751
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.04454351 eV

  energy without entropy =    -1176.04454351  energy(sigma->0) =    -1176.04454351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3223
    SETDIJ:  cpu time    2.4309: real time    2.4414
     EDDAV:  cpu time   58.5226: real time   59.1095
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1232
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3951: real time   61.9986

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.1452443E-04  (-0.2394040E-04)
 number of electron     852.0000052 magnetization       0.0000001
 augmentation part      164.0006890 magnetization       0.0006525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26037.25698193
  -exchange      EXHF   =      2657.56964174
  -V(xc)+E(xc)   XCENC  =      3214.00073710
  PAW double counting   =    104299.86198806  -103340.67192010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.55802431
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.04452898 eV

  energy without entropy =    -1176.04452898  energy(sigma->0) =    -1176.04452898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3205
    SETDIJ:  cpu time    2.4160: real time    2.4353
     EDDAV:  cpu time   58.4346: real time   59.6939
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.1681: real time   62.4506

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.1366338E-05  (-0.6474655E-05)
 number of electron     852.0000052 magnetization       0.0000001
 augmentation part      164.0006890 magnetization       0.0006525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.80709242
  -Hartree energ DENC   =    -26037.26833527
  -exchange      EXHF   =      2657.57002043
  -V(xc)+E(xc)   XCENC  =      3214.00116616
  PAW double counting   =    104300.45206772  -103341.25444154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13536.55503558
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.04452762 eV

  energy without entropy =    -1176.04452762  energy(sigma->0) =    -1176.04452762
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1367       2 -71.9933       3 -72.0473       4 -72.5463       5 -72.5554
       6 -72.0720       7 -72.4512       8 -72.4569       9 -72.0201      10 -72.1240
      11 -72.4059      12 -72.5098      13 -72.4462      14 -72.4683      15 -72.4659
      16 -72.4615      17 -72.4569      18 -72.4728      19 -72.3972      20 -72.5035
      21 -72.4580      22 -72.4597      23 -72.4573      24 -72.3573      25 -72.3218
      26 -72.4213      27 -72.1481      28 -72.4514      29 -72.4664      30 -72.5013
      31 -72.4486      32 -72.5052      33 -72.0730      34 -72.3724      35 -72.4399
      36 -63.8818      37 -64.0916      38 -64.0349      39 -64.1762      40 -64.1540
      41 -64.1253      42 -64.0845      43 -64.1664      44 -64.1176      45 -68.9985
      46 -63.9138      47 -64.6035      48 -64.1955      49 -64.1700      50 -64.1979
      51 -64.1145      52 -64.1122      53 -64.1352      54 -63.9086      55 -64.0735
      56 -64.0859      57 -64.1462      58 -64.1427      59 -64.1561      60 -64.1103
      61 -64.0905      62 -64.1862      63 -69.0143      64 -64.1531      65 -64.2069
      66 -64.6911      67 -64.1403      68 -64.1511      69 -63.9148      70 -64.1134
      71 -64.0825      72 -64.2234      73 -64.1965      74 -64.1253      75 -64.1826
      76 -64.1379      77 -64.1385      78 -64.1771      79 -64.0113      80 -64.0952
      81 -64.4669      82 -64.2313      83 -64.2613      84 -64.2145      85 -64.1502
      86 -64.1631      87 -63.8907      88 -64.0519      89 -64.1223      90 -64.1887
      91 -64.1816      92 -64.1631      93 -64.1436      94 -64.0664      95 -64.1372
      96 -64.0843      97 -64.0811      98 -64.1010      99 -64.3660     100 -63.9461
     101 -64.1986     102 -64.3376     103 -64.1317     104 -64.1562     105 -64.2432
     106 -64.0390     107 -64.1147
 
 
 
 E-fermi :   2.4192     XC(G=0):  -8.7428     alpha+bet :-12.3988

 Fermi energy:         2.4191892851

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5133      1.00000
      2     -58.5026      1.00000
      3     -58.4798      1.00000
      4     -58.4758      1.00000
      5     -58.4704      1.00000
      6     -58.4665      1.00000
      7     -58.4557      1.00000
      8     -58.4366      1.00000
      9     -58.4346      1.00000
     10     -58.4314      1.00000
     11     -58.4279      1.00000
     12     -58.4269      1.00000
     13     -58.4224      1.00000
     14     -58.4184      1.00000
     15     -58.4162      1.00000
     16     -58.4146      1.00000
     17     -58.4105      1.00000
     18     -58.4101      1.00000
     19     -58.4059      1.00000
     20     -58.4036      1.00000
     21     -58.3953      1.00000
     22     -58.3886      1.00000
     23     -58.3758      1.00000
     24     -58.3695      1.00000
     25     -58.3362      1.00000
     26     -58.3323      1.00000
     27     -58.2810      1.00000
     28     -58.1768      1.00000
     29     -58.1328      1.00000
     30     -58.1019      1.00000
     31     -58.0971      1.00000
     32     -58.0800      1.00000
     33     -58.0541      1.00000
     34     -58.0522      1.00000
     35     -58.0465      1.00000
     36     -33.3079      1.00000
     37     -33.2877      1.00000
     38     -33.2780      1.00000
     39     -33.2761      1.00000
     40     -33.2575      1.00000
     41     -33.2494      1.00000
     42     -33.2468      1.00000
     43     -33.2283      1.00000
     44     -33.2201      1.00000
     45     -33.2155      1.00000
     46     -33.2067      1.00000
     47     -33.2018      1.00000
     48     -33.1968      1.00000
     49     -33.1909      1.00000
     50     -33.1853      1.00000
     51     -33.1805      1.00000
     52     -33.1722      1.00000
     53     -33.1595      1.00000
     54     -33.1558      1.00000
     55     -33.1529      1.00000
     56     -33.1401      1.00000
     57     -33.1328      1.00000
     58     -33.1281      1.00000
     59     -33.1253      1.00000
     60     -33.1199      1.00000
     61     -33.1185      1.00000
     62     -33.1044      1.00000
     63     -33.0974      1.00000
     64     -33.0944      1.00000
     65     -33.0889      1.00000
     66     -33.0874      1.00000
     67     -33.0785      1.00000
     68     -33.0760      1.00000
     69     -33.0710      1.00000
     70     -33.0665      1.00000
     71     -33.0656      1.00000
     72     -33.0569      1.00000
     73     -33.0508      1.00000
     74     -33.0489      1.00000
     75     -33.0446      1.00000
     76     -33.0369      1.00000
     77     -33.0354      1.00000
     78     -33.0314      1.00000
     79     -33.0299      1.00000
     80     -33.0290      1.00000
     81     -33.0268      1.00000
     82     -33.0246      1.00000
     83     -33.0142      1.00000
     84     -33.0113      1.00000
     85     -33.0046      1.00000
     86     -33.0034      1.00000
     87     -33.0016      1.00000
     88     -32.9946      1.00000
     89     -32.9904      1.00000
     90     -32.9836      1.00000
     91     -32.9780      1.00000
     92     -32.9748      1.00000
     93     -32.9679      1.00000
     94     -32.9606      1.00000
     95     -32.9553      1.00000
     96     -32.9514      1.00000
     97     -32.9461      1.00000
     98     -32.9416      1.00000
     99     -32.9392      1.00000
    100     -32.9339      1.00000
    101     -32.9247      1.00000
    102     -32.9226      1.00000
    103     -32.9163      1.00000
    104     -32.9131      1.00000
    105     -32.9095      1.00000
    106     -32.9035      1.00000
    107     -32.9015      1.00000
    108     -32.8973      1.00000
    109     -32.8941      1.00000
    110     -32.8880      1.00000
    111     -32.8808      1.00000
    112     -32.8795      1.00000
    113     -32.8758      1.00000
    114     -32.8678      1.00000
    115     -32.8619      1.00000
    116     -32.8548      1.00000
    117     -32.8514      1.00000
    118     -32.8473      1.00000
    119     -32.8413      1.00000
    120     -32.8265      1.00000
    121     -32.8147      1.00000
    122     -32.8064      1.00000
    123     -32.7825      1.00000
    124     -32.7788      1.00000
    125     -32.7438      1.00000
    126     -32.7295      1.00000
    127     -32.7260      1.00000
    128     -32.7079      1.00000
    129     -32.7003      1.00000
    130     -32.6865      1.00000
    131     -32.6837      1.00000
    132     -32.6795      1.00000
    133     -32.6698      1.00000
    134     -32.6635      1.00000
    135     -32.6549      1.00000
    136     -32.6307      1.00000
    137     -32.6217      1.00000
    138     -32.6119      1.00000
    139     -32.6049      1.00000
    140     -32.5683      1.00000
    141     -26.4753      1.00000
    142     -17.1580      1.00000
    143     -16.8024      1.00000
    144     -16.7918      1.00000
    145     -16.7647      1.00000
    146     -16.6887      1.00000
    147     -16.5722      1.00000
    148     -16.5549      1.00000
    149     -16.5221      1.00000
    150     -16.5087      1.00000
    151     -16.4711      1.00000
    152     -16.4090      1.00000
    153     -16.2761      1.00000
    154     -16.2280      1.00000
    155     -16.2023      1.00000
    156     -16.1153      1.00000
    157     -16.0981      1.00000
    158     -16.0426      1.00000
    159     -15.9795      1.00000
    160     -15.9640      1.00000
    161     -15.9506      1.00000
    162     -15.9433      1.00000
    163     -15.9410      1.00000
    164     -15.9295      1.00000
    165     -15.9189      1.00000
    166     -15.9077      1.00000
    167     -15.8967      1.00000
    168     -15.8786      1.00000
    169     -15.8696      1.00000
    170     -15.8512      1.00000
    171     -15.8470      1.00000
    172     -15.8363      1.00000
    173     -15.8302      1.00000
    174     -15.8255      1.00000
    175     -15.8119      1.00000
    176     -15.8074      1.00000
    177     -15.7822      1.00000
    178     -15.7486      1.00000
    179     -15.6874      1.00000
    180     -15.6626      1.00000
    181     -15.6485      1.00000
    182     -15.6460      1.00000
    183     -15.6406      1.00000
    184     -15.6293      1.00000
    185     -15.6149      1.00000
    186     -15.5848      1.00000
    187     -15.5836      1.00000
    188     -15.5611      1.00000
    189     -15.5432      1.00000
    190     -15.5367      1.00000
    191     -15.5287      1.00000
    192     -15.5134      1.00000
    193     -15.5012      1.00000
    194     -15.4895      1.00000
    195     -15.4829      1.00000
    196     -15.4733      1.00000
    197     -15.4672      1.00000
    198     -15.4609      1.00000
    199     -15.4445      1.00000
    200     -15.4372      1.00000
    201     -15.4205      1.00000
    202     -15.3960      1.00000
    203     -15.3780      1.00000
    204     -15.3591      1.00000
    205     -15.3408      1.00000
    206     -15.3344      1.00000
    207     -15.3017      1.00000
    208     -15.1780      1.00000
    209     -15.1260      1.00000
    210     -15.0876      1.00000
    211     -15.0599      1.00000
    212     -13.4645      1.00000
    213      -6.4931      1.00000
    214      -6.1685      1.00000
    215      -4.3314      1.00000
    216      -3.0421      1.00000
    217      -3.0104      1.00000
    218      -3.0015      1.00000
    219      -2.9702      1.00000
    220      -2.9623      1.00000
    221      -2.9507      1.00000
    222      -2.9487      1.00000
    223      -2.9335      1.00000
    224      -2.9153      1.00000
    225      -2.9074      1.00000
    226      -2.8996      1.00000
    227      -2.8860      1.00000
    228      -2.8477      1.00000
    229      -2.8450      1.00000
    230      -2.8349      1.00000
    231      -2.7959      1.00000
    232      -2.7544      1.00000
    233      -2.7408      1.00000
    234      -2.7260      1.00000
    235      -2.6364      1.00000
    236      -2.5487      1.00000
    237      -2.4612      1.00000
    238      -2.4344      1.00000
    239      -2.3581      1.00000
    240      -2.3461      1.00000
    241      -2.3157      1.00000
    242      -2.3124      1.00000
    243      -2.2486      1.00000
    244      -2.1624      1.00000
    245      -2.1370      1.00000
    246      -2.1330      1.00000
    247      -2.0728      1.00000
    248      -1.9836      1.00000
    249      -1.9658      1.00000
    250      -1.9522      1.00000
    251      -1.9285      1.00000
    252      -1.9189      1.00000
    253      -1.9095      1.00000
    254      -1.9006      1.00000
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    260      -1.8463      1.00000
    261      -1.8282      1.00000
    262      -1.8121      1.00000
    263      -1.7808      1.00000
    264      -1.7753      1.00000
    265      -1.7534      1.00000
    266      -1.7365      1.00000
    267      -1.7179      1.00000
    268      -1.7086      1.00000
    269      -1.6951      1.00000
    270      -1.6498      1.00000
    271      -1.6480      1.00000
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    275      -1.5735      1.00000
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    279      -1.4332      1.00000
    280      -1.4183      1.00000
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    283      -1.3520      1.00000
    284      -1.3236      1.00000
    285      -1.3015      1.00000
    286      -1.2877      1.00000
    287      -1.2612      1.00000
    288      -1.2393      1.00000
    289      -1.2302      1.00000
    290      -1.2180      1.00000
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    292      -1.1883      1.00000
    293      -1.1837      1.00000
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    300      -1.0900      1.00000
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    409       1.6231      1.00000
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    440       7.0516      0.00000
    441       7.0812      0.00000
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    472       7.4960      0.00000
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    560      10.0101      0.00000
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    565      10.1535      0.00000
    566      10.1810      0.00000
    567      10.2043      0.00000
    568      10.2122      0.00000
 Fermi energy:         2.4191892851

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5135      1.00000
      2     -58.5026      1.00000
      3     -58.4792      1.00000
      4     -58.4754      1.00000
      5     -58.4704      1.00000
      6     -58.4665      1.00000
      7     -58.4556      1.00000
      8     -58.4366      1.00000
      9     -58.4346      1.00000
     10     -58.4314      1.00000
     11     -58.4280      1.00000
     12     -58.4270      1.00000
     13     -58.4224      1.00000
     14     -58.4184      1.00000
     15     -58.4162      1.00000
     16     -58.4146      1.00000
     17     -58.4105      1.00000
     18     -58.4101      1.00000
     19     -58.4059      1.00000
     20     -58.4036      1.00000
     21     -58.3953      1.00000
     22     -58.3890      1.00000
     23     -58.3761      1.00000
     24     -58.3696      1.00000
     25     -58.3362      1.00000
     26     -58.3322      1.00000
     27     -58.2810      1.00000
     28     -58.1740      1.00000
     29     -58.1310      1.00000
     30     -58.1026      1.00000
     31     -58.0999      1.00000
     32     -58.0807      1.00000
     33     -58.0559      1.00000
     34     -58.0506      1.00000
     35     -58.0464      1.00000
     36     -33.3080      1.00000
     37     -33.2877      1.00000
     38     -33.2780      1.00000
     39     -33.2761      1.00000
     40     -33.2574      1.00000
     41     -33.2493      1.00000
     42     -33.2468      1.00000
     43     -33.2284      1.00000
     44     -33.2201      1.00000
     45     -33.2154      1.00000
     46     -33.2066      1.00000
     47     -33.2018      1.00000
     48     -33.1969      1.00000
     49     -33.1907      1.00000
     50     -33.1853      1.00000
     51     -33.1804      1.00000
     52     -33.1721      1.00000
     53     -33.1596      1.00000
     54     -33.1555      1.00000
     55     -33.1528      1.00000
     56     -33.1399      1.00000
     57     -33.1327      1.00000
     58     -33.1279      1.00000
     59     -33.1252      1.00000
     60     -33.1199      1.00000
     61     -33.1185      1.00000
     62     -33.1044      1.00000
     63     -33.0973      1.00000
     64     -33.0943      1.00000
     65     -33.0888      1.00000
     66     -33.0874      1.00000
     67     -33.0786      1.00000
     68     -33.0760      1.00000
     69     -33.0709      1.00000
     70     -33.0665      1.00000
     71     -33.0656      1.00000
     72     -33.0569      1.00000
     73     -33.0510      1.00000
     74     -33.0490      1.00000
     75     -33.0445      1.00000
     76     -33.0369      1.00000
     77     -33.0355      1.00000
     78     -33.0314      1.00000
     79     -33.0299      1.00000
     80     -33.0290      1.00000
     81     -33.0268      1.00000
     82     -33.0247      1.00000
     83     -33.0142      1.00000
     84     -33.0113      1.00000
     85     -33.0046      1.00000
     86     -33.0034      1.00000
     87     -33.0017      1.00000
     88     -32.9946      1.00000
     89     -32.9904      1.00000
     90     -32.9837      1.00000
     91     -32.9780      1.00000
     92     -32.9748      1.00000
     93     -32.9679      1.00000
     94     -32.9606      1.00000
     95     -32.9552      1.00000
     96     -32.9515      1.00000
     97     -32.9460      1.00000
     98     -32.9416      1.00000
     99     -32.9392      1.00000
    100     -32.9337      1.00000
    101     -32.9247      1.00000
    102     -32.9227      1.00000
    103     -32.9163      1.00000
    104     -32.9133      1.00000
    105     -32.9095      1.00000
    106     -32.9036      1.00000
    107     -32.9016      1.00000
    108     -32.8973      1.00000
    109     -32.8941      1.00000
    110     -32.8879      1.00000
    111     -32.8808      1.00000
    112     -32.8794      1.00000
    113     -32.8757      1.00000
    114     -32.8678      1.00000
    115     -32.8618      1.00000
    116     -32.8547      1.00000
    117     -32.8506      1.00000
    118     -32.8463      1.00000
    119     -32.8410      1.00000
    120     -32.8263      1.00000
    121     -32.8129      1.00000
    122     -32.8064      1.00000
    123     -32.7839      1.00000
    124     -32.7784      1.00000
    125     -32.7453      1.00000
    126     -32.7291      1.00000
    127     -32.7251      1.00000
    128     -32.7077      1.00000
    129     -32.6996      1.00000
    130     -32.6874      1.00000
    131     -32.6853      1.00000
    132     -32.6804      1.00000
    133     -32.6706      1.00000
    134     -32.6638      1.00000
    135     -32.6542      1.00000
    136     -32.6317      1.00000
    137     -32.6208      1.00000
    138     -32.6125      1.00000
    139     -32.6056      1.00000
    140     -32.5677      1.00000
    141     -26.4768      1.00000
    142     -17.1578      1.00000
    143     -16.8023      1.00000
    144     -16.7918      1.00000
    145     -16.7646      1.00000
    146     -16.6885      1.00000
    147     -16.5726      1.00000
    148     -16.5538      1.00000
    149     -16.5221      1.00000
    150     -16.5089      1.00000
    151     -16.4717      1.00000
    152     -16.4074      1.00000
    153     -16.2757      1.00000
    154     -16.2271      1.00000
    155     -16.2028      1.00000
    156     -16.1154      1.00000
    157     -16.0982      1.00000
    158     -16.0427      1.00000
    159     -15.9785      1.00000
    160     -15.9647      1.00000
    161     -15.9505      1.00000
    162     -15.9415      1.00000
    163     -15.9411      1.00000
    164     -15.9295      1.00000
    165     -15.9189      1.00000
    166     -15.9069      1.00000
    167     -15.8968      1.00000
    168     -15.8789      1.00000
    169     -15.8698      1.00000
    170     -15.8502      1.00000
    171     -15.8475      1.00000
    172     -15.8365      1.00000
    173     -15.8296      1.00000
    174     -15.8254      1.00000
    175     -15.8125      1.00000
    176     -15.8070      1.00000
    177     -15.7827      1.00000
    178     -15.7482      1.00000
    179     -15.6871      1.00000
    180     -15.6622      1.00000
    181     -15.6487      1.00000
    182     -15.6453      1.00000
    183     -15.6395      1.00000
    184     -15.6288      1.00000
    185     -15.6145      1.00000
    186     -15.5855      1.00000
    187     -15.5839      1.00000
    188     -15.5608      1.00000
    189     -15.5441      1.00000
    190     -15.5349      1.00000
    191     -15.5280      1.00000
    192     -15.5130      1.00000
    193     -15.5005      1.00000
    194     -15.4897      1.00000
    195     -15.4830      1.00000
    196     -15.4728      1.00000
    197     -15.4662      1.00000
    198     -15.4610      1.00000
    199     -15.4446      1.00000
    200     -15.4381      1.00000
    201     -15.4197      1.00000
    202     -15.3963      1.00000
    203     -15.3775      1.00000
    204     -15.3605      1.00000
    205     -15.3417      1.00000
    206     -15.3342      1.00000
    207     -15.3023      1.00000
    208     -15.1802      1.00000
    209     -15.1299      1.00000
    210     -15.0865      1.00000
    211     -15.0553      1.00000
    212     -13.4669      1.00000
    213      -6.4783      1.00000
    214      -6.1927      1.00000
    215      -4.3303      1.00000
    216      -3.0405      1.00000
    217      -3.0102      1.00000
    218      -3.0016      1.00000
    219      -2.9711      1.00000
    220      -2.9611      1.00000
    221      -2.9520      1.00000
    222      -2.9490      1.00000
    223      -2.9332      1.00000
    224      -2.9154      1.00000
    225      -2.9082      1.00000
    226      -2.8995      1.00000
    227      -2.8865      1.00000
    228      -2.8476      1.00000
    229      -2.8446      1.00000
    230      -2.8349      1.00000
    231      -2.7960      1.00000
    232      -2.7547      1.00000
    233      -2.7415      1.00000
    234      -2.7256      1.00000
    235      -2.6365      1.00000
    236      -2.5502      1.00000
    237      -2.4593      1.00000
    238      -2.4355      1.00000
    239      -2.3571      1.00000
    240      -2.3460      1.00000
    241      -2.3154      1.00000
    242      -2.3118      1.00000
    243      -2.2477      1.00000
    244      -2.1641      1.00000
    245      -2.1372      1.00000
    246      -2.1325      1.00000
    247      -2.0723      1.00000
    248      -1.9821      1.00000
    249      -1.9656      1.00000
    250      -1.9515      1.00000
    251      -1.9281      1.00000
    252      -1.9196      1.00000
    253      -1.9096      1.00000
    254      -1.9016      1.00000
    255      -1.8871      1.00000
    256      -1.8798      1.00000
    257      -1.8755      1.00000
    258      -1.8628      1.00000
    259      -1.8471      1.00000
    260      -1.8456      1.00000
    261      -1.8278      1.00000
    262      -1.8117      1.00000
    263      -1.7802      1.00000
    264      -1.7749      1.00000
    265      -1.7539      1.00000
    266      -1.7362      1.00000
    267      -1.7180      1.00000
    268      -1.7076      1.00000
    269      -1.6954      1.00000
    270      -1.6489      1.00000
    271      -1.6464      1.00000
    272      -1.6390      1.00000
    273      -1.6288      1.00000
    274      -1.6088      1.00000
    275      -1.5731      1.00000
    276      -1.5710      1.00000
    277      -1.5588      1.00000
    278      -1.4731      1.00000
    279      -1.4331      1.00000
    280      -1.4170      1.00000
    281      -1.4110      1.00000
    282      -1.3569      1.00000
    283      -1.3519      1.00000
    284      -1.3258      1.00000
    285      -1.3028      1.00000
    286      -1.2843      1.00000
    287      -1.2610      1.00000
    288      -1.2400      1.00000
    289      -1.2287      1.00000
    290      -1.2187      1.00000
    291      -1.1993      1.00000
    292      -1.1906      1.00000
    293      -1.1838      1.00000
    294      -1.1678      1.00000
    295      -1.1497      1.00000
    296      -1.1408      1.00000
    297      -1.1355      1.00000
    298      -1.1250      1.00000
    299      -1.1095      1.00000
    300      -1.0891      1.00000
    301      -1.0837      1.00000
    302      -1.0788      1.00000
    303      -1.0620      1.00000
    304      -1.0606      1.00000
    305      -1.0434      1.00000
    306      -1.0260      1.00000
    307      -1.0121      1.00000
    308      -0.9964      1.00000
    309      -0.9819      1.00000
    310      -0.9669      1.00000
    311      -0.9556      1.00000
    312      -0.9491      1.00000
    313      -0.9397      1.00000
    314      -0.9268      1.00000
    315      -0.8964      1.00000
    316      -0.8863      1.00000
    317      -0.8344      1.00000
    318      -0.7955      1.00000
    319      -0.7890      1.00000
    320      -0.7614      1.00000
    321      -0.7327      1.00000
    322      -0.7103      1.00000
    323      -0.6384      1.00000
    324      -0.5826      1.00000
    325      -0.5234      1.00000
    326      -0.4891      1.00000
    327      -0.4793      1.00000
    328      -0.3710      1.00000
    329      -0.2782      1.00000
    330      -0.2183      1.00000
    331      -0.2017      1.00000
    332      -0.1983      1.00000
    333      -0.1713      1.00000
    334      -0.1306      1.00000
    335      -0.1160      1.00000
    336      -0.1064      1.00000
    337      -0.0943      1.00000
    338      -0.0718      1.00000
    339      -0.0664      1.00000
    340      -0.0481      1.00000
    341      -0.0402      1.00000
    342      -0.0235      1.00000
    343      -0.0169      1.00000
    344       0.0013      1.00000
    345       0.0715      1.00000
    346       0.0764      1.00000
    347       0.1321      1.00000
    348       0.1604      1.00000
    349       0.1686      1.00000
    350       0.2980      1.00000
    351       0.3518      1.00000
    352       0.3676      1.00000
    353       0.3780      1.00000
    354       0.4146      1.00000
    355       0.4174      1.00000
    356       0.4453      1.00000
    357       0.4728      1.00000
    358       0.4788      1.00000
    359       0.4979      1.00000
    360       0.5350      1.00000
    361       0.5462      1.00000
    362       0.5707      1.00000
    363       0.5951      1.00000
    364       0.6048      1.00000
    365       0.6531      1.00000
    366       0.6682      1.00000
    367       0.6970      1.00000
    368       0.7122      1.00000
    369       0.7261      1.00000
    370       0.7524      1.00000
    371       0.7741      1.00000
    372       0.7950      1.00000
    373       0.8205      1.00000
    374       0.8486      1.00000
    375       0.9130      1.00000
    376       0.9427      1.00000
    377       0.9496      1.00000
    378       1.0270      1.00000
    379       1.0784      1.00000
    380       1.0819      1.00000
    381       1.0977      1.00000
    382       1.1365      1.00000
    383       1.1614      1.00000
    384       1.1867      1.00000
    385       1.2070      1.00000
    386       1.2286      1.00000
    387       1.2444      1.00000
    388       1.2667      1.00000
    389       1.2939      1.00000
    390       1.3030      1.00000
    391       1.3138      1.00000
    392       1.3247      1.00000
    393       1.3553      1.00000
    394       1.3611      1.00000
    395       1.3769      1.00000
    396       1.3899      1.00000
    397       1.3989      1.00000
    398       1.4018      1.00000
    399       1.4152      1.00000
    400       1.4280      1.00000
    401       1.4450      1.00000
    402       1.4518      1.00000
    403       1.4610      1.00000
    404       1.4925      1.00000
    405       1.5090      1.00000
    406       1.5444      1.00000
    407       1.5733      1.00000
    408       1.6138      1.00000
    409       1.6300      1.00000
    410       1.6433      1.00000
    411       1.6724      1.00000
    412       1.6856      1.00000
    413       1.7913      1.00000
    414       1.8702      1.00000
    415       1.9127      1.00000
    416       1.9392      1.00000
    417       1.9694      1.00000
    418       1.9846      1.00000
    419       1.9949      1.00000
    420       2.0090      1.00000
    421       2.0307      1.00000
    422       2.0395      1.00000
    423       2.0993      1.00000
    424       2.1226      1.00000
    425       2.1538      1.00000
    426       2.1777      1.00000
    427       4.8356      0.00000
    428       6.0160      0.00000
    429       6.3487      0.00000
    430       6.4570      0.00000
    431       6.7504      0.00000
    432       6.8802      0.00000
    433       6.9068      0.00000
    434       6.9221      0.00000
    435       6.9487      0.00000
    436       6.9544      0.00000
    437       6.9763      0.00000
    438       6.9786      0.00000
    439       6.9853      0.00000
    440       7.0514      0.00000
    441       7.0816      0.00000
    442       7.0861      0.00000
    443       7.0895      0.00000
    444       7.0945      0.00000
    445       7.1114      0.00000
    446       7.1245      0.00000
    447       7.1302      0.00000
    448       7.1365      0.00000
    449       7.1555      0.00000
    450       7.1623      0.00000
    451       7.1799      0.00000
    452       7.1851      0.00000
    453       7.2050      0.00000
    454       7.2356      0.00000
    455       7.2444      0.00000
    456       7.2602      0.00000
    457       7.2719      0.00000
    458       7.2801      0.00000
    459       7.2913      0.00000
    460       7.3070      0.00000
    461       7.3160      0.00000
    462       7.3474      0.00000
    463       7.3565      0.00000
    464       7.3875      0.00000
    465       7.4046      0.00000
    466       7.4211      0.00000
    467       7.4284      0.00000
    468       7.4483      0.00000
    469       7.4623      0.00000
    470       7.4775      0.00000
    471       7.4822      0.00000
    472       7.4963      0.00000
    473       7.5146      0.00000
    474       7.5206      0.00000
    475       7.5503      0.00000
    476       7.5578      0.00000
    477       7.5751      0.00000
    478       7.5913      0.00000
    479       7.6031      0.00000
    480       7.6097      0.00000
    481       7.6204      0.00000
    482       7.6327      0.00000
    483       7.6539      0.00000
    484       7.6805      0.00000
    485       7.6847      0.00000
    486       7.7067      0.00000
    487       7.7284      0.00000
    488       7.7673      0.00000
    489       7.7775      0.00000
    490       7.8515      0.00000
    491       7.8632      0.00000
    492       7.8761      0.00000
    493       7.8843      0.00000
    494       7.8941      0.00000
    495       7.9132      0.00000
    496       7.9420      0.00000
    497       7.9576      0.00000
    498       7.9612      0.00000
    499       7.9834      0.00000
    500       7.9882      0.00000
    501       8.0147      0.00000
    502       8.0292      0.00000
    503       8.0518      0.00000
    504       8.0862      0.00000
    505       8.1522      0.00000
    506       8.2211      0.00000
    507       8.2626      0.00000
    508       8.2725      0.00000
    509       8.2943      0.00000
    510       8.3199      0.00000
    511       8.3513      0.00000
    512       8.3596      0.00000
    513       8.3829      0.00000
    514       8.3907      0.00000
    515       8.4136      0.00000
    516       8.4243      0.00000
    517       8.4412      0.00000
    518       8.4501      0.00000
    519       8.4870      0.00000
    520       8.5027      0.00000
    521       8.5552      0.00000
    522       8.5920      0.00000
    523       8.6002      0.00000
    524       8.6264      0.00000
    525       8.6628      0.00000
    526       8.7231      0.00000
    527       8.7831      0.00000
    528       8.8199      0.00000
    529       8.8572      0.00000
    530       8.8840      0.00000
    531       8.9059      0.00000
    532       8.9341      0.00000
    533       8.9952      0.00000
    534       9.0180      0.00000
    535       9.0249      0.00000
    536       9.0939      0.00000
    537       9.1496      0.00000
    538       9.1767      0.00000
    539       9.1838      0.00000
    540       9.2101      0.00000
    541       9.2360      0.00000
    542       9.2614      0.00000
    543       9.2772      0.00000
    544       9.3504      0.00000
    545       9.3735      0.00000
    546       9.4691      0.00000
    547       9.5451      0.00000
    548       9.6686      0.00000
    549       9.7002      0.00000
    550       9.7609      0.00000
    551       9.8065      0.00000
    552       9.8189      0.00000
    553       9.8380      0.00000
    554       9.8635      0.00000
    555       9.8764      0.00000
    556       9.9180      0.00000
    557       9.9300      0.00000
    558       9.9455      0.00000
    559       9.9638      0.00000
    560      10.0089      0.00000
    561      10.0640      0.00000
    562      10.0684      0.00000
    563      10.0964      0.00000
    564      10.1190      0.00000
    565      10.1564      0.00000
    566      10.1812      0.00000
    567      10.2008      0.00000
    568      10.2139      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.815 -19.175   0.022   0.009  -0.000  -0.028  -0.009  -0.000
-19.175   7.142   0.013   0.003   0.001   0.002   0.001  -0.000
  0.022   0.013 -23.131   0.042  -0.002   7.528  -0.030   0.002
  0.009   0.003   0.042 -23.182  -0.004  -0.030   7.564   0.003
 -0.000   0.001  -0.002  -0.004 -23.185   0.002   0.003   7.567
 -0.028   0.002   7.528  -0.030   0.002   6.402   0.012  -0.001
 -0.009   0.001  -0.030   7.564   0.003   0.012   6.385  -0.001
 -0.000  -0.000   0.002   0.003   7.567  -0.001  -0.001   6.381
 -0.001  -0.001  -0.001   0.000   0.013   0.000  -0.000  -0.012
  0.020   0.018   0.025   0.018   0.000  -0.011  -0.014  -0.000
 -0.005  -0.008  -0.020   0.002  -0.001   0.011  -0.003   0.000
 -0.002  -0.001   0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.002   0.023   0.004  -0.001
 -0.002  -0.001  -0.001   0.000   0.017   0.000  -0.000  -0.015
  0.025   0.022   0.031   0.023   0.000  -0.014  -0.018  -0.000
 -0.006  -0.009  -0.025   0.003  -0.001   0.014  -0.004   0.000
 -0.003  -0.002   0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.018  -0.011  -0.049  -0.016   0.002   0.028   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.815 -19.174   0.022   0.009  -0.000  -0.028  -0.009  -0.000
-19.174   7.141   0.013   0.003   0.001   0.002   0.001  -0.000
  0.022   0.013 -23.130   0.042  -0.002   7.527  -0.030   0.001
  0.009   0.003   0.042 -23.181  -0.004  -0.030   7.564   0.003
 -0.000   0.001  -0.002  -0.004 -23.184   0.001   0.003   7.566
 -0.028   0.002   7.527  -0.030   0.001   6.402   0.012  -0.000
 -0.009   0.001  -0.030   7.564   0.003   0.012   6.385  -0.001
 -0.000  -0.000   0.001   0.003   7.566  -0.000  -0.001   6.381
 -0.001  -0.001  -0.000   0.000   0.013  -0.000  -0.000  -0.012
  0.020   0.018   0.026   0.019   0.000  -0.011  -0.015  -0.000
 -0.005  -0.008  -0.020   0.002  -0.001   0.012  -0.003   0.000
 -0.002  -0.001   0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.015  -0.009  -0.040  -0.014   0.002   0.023   0.004  -0.001
 -0.001  -0.001  -0.000   0.000   0.017  -0.000  -0.000  -0.015
  0.026   0.022   0.031   0.023   0.000  -0.014  -0.018  -0.000
 -0.007  -0.009  -0.025   0.003  -0.001   0.014  -0.004   0.000
 -0.003  -0.002   0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.018  -0.011  -0.050  -0.017   0.002   0.028   0.005  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001  -0.000   0.000  -0.001   0.036  -0.015  -0.002  -0.031   0.001  -0.033   0.013
 -0.135   1.554  -0.005  -0.001  -0.000  -0.112  -0.010  -0.008  -0.025   0.502  -0.285  -0.028  -0.309   0.017  -0.313   0.187
  0.001  -0.005   1.964   0.000   0.000  -0.076   0.003  -0.000   0.002  -0.078   0.041   0.000   0.092  -0.001   0.068  -0.035
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.082  -0.000   0.000   0.001   0.017   0.000   0.061  -0.000  -0.002  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.000   0.003   0.048  -0.006  -0.020  -0.000  -0.002
 -0.001  -0.112  -0.076   0.003  -0.000   0.232   0.023  -0.001  -0.001  -0.436   0.202   0.005   0.447   0.001   0.278  -0.125
 -0.000  -0.010   0.003  -0.082  -0.000   0.023   0.191  -0.002   0.002  -0.029   0.056  -0.001   0.295  -0.001   0.016  -0.034
  0.000  -0.008  -0.000  -0.000  -0.082  -0.001  -0.002   0.205   0.064   0.004   0.016   0.315  -0.030  -0.048  -0.002  -0.010
 -0.001  -0.025   0.002   0.000   0.022  -0.001   0.002   0.064   3.141  -0.021   0.057   0.614   0.097  -1.872   0.010  -0.039
  0.036   0.502  -0.078   0.001   0.000  -0.436  -0.029   0.004  -0.021   4.181  -0.622  -0.015  -1.265   0.010  -2.594   0.389
 -0.015  -0.285   0.041   0.017   0.003   0.202   0.056   0.016   0.057  -0.622   8.425   0.043   0.530  -0.040   0.385  -5.476
 -0.002  -0.028   0.000   0.000   0.048   0.005  -0.001   0.315   0.614  -0.015   0.043   3.229  -0.090  -0.393   0.009  -0.027
 -0.031  -0.309   0.092   0.061  -0.006   0.447   0.295  -0.030   0.097  -1.265   0.530  -0.090  10.258  -0.068   0.820  -0.367
  0.001   0.017  -0.001  -0.000  -0.020   0.001  -0.001  -0.048  -1.872   0.010  -0.040  -0.393  -0.068   1.121  -0.005   0.028
 -0.033  -0.313   0.068  -0.002  -0.000   0.278   0.016  -0.002   0.010  -2.594   0.385   0.009   0.820  -0.005   1.635  -0.253
  0.013   0.187  -0.035  -0.015  -0.002  -0.125  -0.034  -0.010  -0.039   0.389  -5.476  -0.027  -0.367   0.028  -0.253   3.602
  0.002   0.018  -0.000  -0.000  -0.045  -0.002   0.001  -0.209  -0.395   0.009  -0.027  -2.049   0.062   0.256  -0.005   0.018
  0.027   0.194  -0.078  -0.054   0.005  -0.283  -0.203   0.020  -0.067   0.817  -0.369   0.062  -6.788   0.047  -0.548   0.260
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.003  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.003  -0.001  -0.001   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.005  -0.002   0.001  -0.006  -0.001  -0.003   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002   0.000  -0.001   0.002   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.001   0.000  -0.001  -0.000  -0.001   0.000
 -0.000  -0.003   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.006   0.002  -0.001   0.004   0.001   0.003  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.001  -0.003   0.001  -0.001   0.003   0.001   0.002  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.003  -0.000   0.000  -0.001  -0.001  -0.001   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.230   6.313   1.686  10.230
    2        2.256   6.330   1.797  10.383
    3        2.257   6.330   1.799  10.386
    4        2.227   6.313   1.607  10.148
    5        2.227   6.314   1.607  10.147
    6        2.233   6.321   1.703  10.257
    7        2.230   6.319   1.619  10.168
    8        2.230   6.319   1.617  10.166
    9        2.250   6.324   1.764  10.339
   10        2.233   6.308   1.665  10.205
   11        2.230   6.302   1.667  10.199
   12        2.229   6.317   1.624  10.170
   13        2.232   6.323   1.626  10.181
   14        2.230   6.319   1.621  10.169
   15        2.228   6.315   1.619  10.162
   16        2.228   6.314   1.611  10.153
   17        2.229   6.318   1.618  10.165
   18        2.234   6.333   1.656  10.223
   19        2.232   6.326   1.644  10.202
   20        2.231   6.320   1.621  10.172
   21        2.234   6.328   1.634  10.196
   22        2.228   6.315   1.618  10.160
   23        2.230   6.320   1.621  10.171
   24        2.233   6.327   1.645  10.204
   25        2.230   6.321   1.617  10.169
   26        2.229   6.318   1.625  10.172
   27        2.247   6.321   1.753  10.321
   28        2.230   6.319   1.625  10.175
   29        2.231   6.322   1.628  10.181
   30        2.228   6.297   1.661  10.187
   31        2.230   6.319   1.620  10.169
   32        2.228   6.316   1.616  10.160
   33        2.235   6.316   1.673  10.224
   34        2.231   6.322   1.624  10.177
   35        2.231   6.321   1.623  10.175
   36        1.588   3.535   0.000   5.123
   37        1.579   3.526   0.000   5.105
   38        1.574   3.525   0.000   5.099
   39        1.576   3.557   0.000   5.133
   40        1.576   3.548   0.000   5.123
   41        1.576   3.548   0.000   5.124
   42        1.575   3.547   0.000   5.122
   43        1.577   3.555   0.000   5.132
   44        1.577   3.551   0.000   5.128
   45        1.617   3.337   0.000   4.955
   46        1.595   3.490   0.000   5.085
   47        1.584   3.561   0.000   5.145
   48        1.574   3.546   0.000   5.120
   49        1.575   3.551   0.000   5.126
   50        1.575   3.548   0.000   5.123
   51        1.577   3.553   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.549   0.000   5.125
   54        1.589   3.534   0.000   5.122
   55        1.576   3.552   0.000   5.127
   56        1.576   3.555   0.000   5.131
   57        1.575   3.523   0.000   5.098
   58        1.577   3.552   0.000   5.129
   59        1.576   3.548   0.000   5.124
   60        1.579   3.531   0.000   5.110
   61        1.576   3.548   0.000   5.124
   62        1.576   3.553   0.000   5.128
   63        1.619   3.326   0.000   4.945
   64        1.576   3.551   0.000   5.127
   65        1.575   3.550   0.000   5.125
   66        1.584   3.567   0.000   5.151
   67        1.575   3.548   0.000   5.123
   68        1.576   3.549   0.000   5.125
   69        1.597   3.499   0.000   5.096
   70        1.577   3.556   0.000   5.133
   71        1.574   3.545   0.000   5.118
   72        1.577   3.552   0.000   5.128
   73        1.578   3.556   0.000   5.134
   74        1.575   3.551   0.000   5.126
   75        1.575   3.546   0.000   5.121
   76        1.576   3.548   0.000   5.124
   77        1.577   3.552   0.000   5.129
   78        1.577   3.557   0.000   5.134
   79        1.576   3.552   0.000   5.127
   80        1.577   3.551   0.000   5.128
   81        1.580   3.549   0.000   5.128
   82        1.577   3.556   0.000   5.133
   83        1.578   3.562   0.000   5.140
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.548   0.000   5.124
   87        1.577   3.544   0.000   5.121
   88        1.577   3.551   0.000   5.128
   89        1.577   3.553   0.000   5.131
   90        1.577   3.552   0.000   5.130
   91        1.577   3.556   0.000   5.132
   92        1.576   3.550   0.000   5.126
   93        1.576   3.551   0.000   5.127
   94        1.575   3.541   0.000   5.116
   95        1.576   3.551   0.000   5.128
   96        1.577   3.549   0.000   5.126
   97        1.576   3.557   0.000   5.133
   98        1.575   3.545   0.000   5.120
   99        1.579   3.541   0.000   5.121
  100        1.577   3.546   0.000   5.124
  101        1.576   3.551   0.000   5.127
  102        1.578   3.564   0.000   5.142
  103        1.578   3.553   0.000   5.130
  104        1.576   3.550   0.000   5.126
  105        1.578   3.564   0.000   5.142
  106        1.576   3.546   0.000   5.122
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.807 476.179  57.754 725.740



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000  -0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.003
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.013   0.000   0.014
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.016   0.000   0.016
   46        0.001   0.012   0.000   0.013
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.018   0.000  -0.019
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.017   0.000  -0.017
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.001
   72        0.000   0.001   0.000   0.001
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.001   0.000  -0.001
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95       -0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105       -0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.001   0.002   0.000   0.003
 
    CHARGE:  cpu time    0.1216: real time    0.1222
    FORLOC:  cpu time    0.0332: real time    0.0332
    FORHF :  cpu time  115.8118: real time  119.0698
    FORNL :  cpu time    0.8231: real time    0.8237
    STRESS:  cpu time    2.3118: real time    2.4571
    FORCOR:  cpu time    0.3428: real time    0.3449
    FORHAR:  cpu time    0.0458: real time    0.0458
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21523.13995-21403.67358-15037.51439   176.04074   386.04359   402.30522
  Hartree  7251.24395  7310.55366 11475.47498    69.19644   226.63458   246.71245
  E(xc)   -3310.70507 -3310.50694 -3309.65000     0.33074     0.35730     0.31869
  Local     -16.97376  -188.25458-10666.45509  -223.41576  -601.14455  -639.07247
  n-local -1037.86092 -1038.75148 -1033.63152    -2.11345    -3.67207    -2.92058
  augment  2307.98155  2307.67905  2301.99940    -1.39923     0.57031     0.42666
  Kinetic 15837.45119 15831.08212 15780.62897   -18.49391    -6.32233    -4.28957
  Fock    -2681.41770 -2681.68719 -2679.93009    -0.45334    -1.60639    -1.26984
  -------------------------------------------------------------------------------------
  Total      -4.17748    -4.31572     0.16549    -0.30777     0.86045     2.21057
  in kB      -5.45115    -5.63154     0.21595    -0.40160     1.12279     2.88455
  external pressure =       -3.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.208E+02 0.957E+02 0.854E+01   0.207E+02 -.963E+02 -.822E+01   -.988E-01 -.258E+01 -.478E+00   -.635E-03 0.198E-01 0.326E-02
   0.137E+02 -.201E+03 0.275E+02   -.141E+02 0.198E+03 -.288E+02   -.849E-01 -.218E+01 -.134E+01   -.581E-02 0.151E-02 0.361E-02
   0.193E+03 -.298E+01 -.196E+02   -.190E+03 0.324E+01 0.211E+02   0.200E+01 0.254E+00 0.156E+01   0.564E-02 -.131E-01 -.468E-02
   0.277E+02 0.482E+02 0.129E+02   -.278E+02 -.482E+02 -.126E+02   0.239E-01 0.125E+00 0.241E+00   -.317E-02 0.967E-02 0.818E-03
   0.464E+02 -.538E+02 -.291E+01   -.460E+02 0.535E+02 0.265E+01   0.394E+00 -.300E+00 -.186E-01   -.368E-02 0.576E-03 -.200E-02
   -.819E+02 0.525E+01 0.989E+01   0.825E+02 -.538E+01 -.103E+02   0.269E+01 -.144E+00 0.567E+00   -.787E-03 -.202E-01 -.167E-02
   -.118E+02 0.155E+02 0.479E+00   0.121E+02 -.157E+02 -.469E+00   0.321E+00 -.364E+00 0.325E-01   0.455E-02 0.151E-01 0.488E-02
   -.586E+02 -.309E+02 -.920E+01   0.585E+02 0.310E+02 0.924E+01   -.516E-01 -.860E-01 -.275E+00   0.603E-02 0.733E-02 -.393E-02
   0.107E+02 0.138E+02 -.283E+03   -.112E+02 -.135E+02 0.280E+03   -.355E+00 0.167E+01 -.153E+01   -.549E-02 -.237E-01 -.639E-02
   -.754E+01 0.683E+02 -.149E+03   0.735E+01 -.703E+02 0.150E+03   -.218E+00 -.168E+01 0.104E+01   -.390E-03 -.685E-02 -.817E-03
   0.127E+01 -.972E+02 -.437E+02   -.148E+01 0.947E+02 0.425E+02   0.325E-01 -.237E+01 -.193E+00   0.419E-03 0.243E-01 -.249E-03
   0.540E+02 -.215E+02 -.396E+02   -.539E+02 0.213E+02 0.401E+02   -.325E-01 0.305E+00 0.262E+00   0.332E-02 -.104E-01 -.174E-02
   0.401E+02 0.221E+02 -.631E+02   -.403E+02 -.221E+02 0.630E+02   -.394E+00 0.109E-01 -.334E+00   0.238E-02 -.143E-02 -.416E-02
   0.285E+02 -.160E+01 -.242E+02   -.283E+02 0.170E+01 0.242E+02   0.168E+00 -.821E-02 -.711E-01   0.162E-02 0.158E-01 -.832E-02
   -.571E+02 -.251E+02 -.306E+02   0.570E+02 0.252E+02 0.310E+02   -.101E+00 -.871E-01 0.385E+00   0.804E-02 -.148E-01 -.466E-02
   -.183E+02 0.243E+02 -.349E+02   0.185E+02 -.245E+02 0.346E+02   0.222E+00 -.127E+00 -.153E+00   -.342E-02 -.639E-02 -.638E-02
   -.219E+02 -.375E+01 -.778E+01   0.220E+02 0.375E+01 0.772E+01   0.227E+00 -.182E+00 0.194E+00   0.380E-02 0.197E-01 -.856E-02
   0.235E+02 -.198E+02 0.218E+01   -.228E+02 0.191E+02 -.195E+01   0.786E+00 -.465E+00 0.134E-02   -.779E-02 -.182E-01 0.560E-02
   0.364E+01 0.197E+02 0.602E+01   -.430E+01 -.188E+02 -.554E+01   -.669E+00 0.589E+00 0.204E+00   -.165E-02 -.144E-02 -.223E-02
   0.215E+02 0.592E+01 -.664E+01   -.214E+02 -.573E+01 0.650E+01   0.553E-01 -.335E-02 0.238E-01   -.344E-02 0.150E-01 -.345E-02
   0.126E+02 -.228E+02 0.290E+01   -.125E+02 0.226E+02 -.294E+01   0.165E+00 -.172E+00 -.158E+00   0.742E-02 -.156E-01 0.725E-02
   0.244E+01 0.214E+02 0.233E+02   -.236E+01 -.211E+02 -.231E+02   -.471E-01 0.683E-01 0.404E+00   0.575E-02 0.249E-02 0.436E-04
   -.339E+01 -.997E+01 0.304E+01   0.336E+01 0.973E+01 -.301E+01   -.971E-02 -.301E+00 0.104E+00   0.514E-02 0.783E-02 0.253E-02
   -.217E+02 -.373E+01 -.135E+02   0.209E+02 0.458E+01 0.130E+02   -.577E+00 0.718E+00 -.343E+00   0.169E-02 -.149E-01 0.449E-02
   0.112E+01 0.608E+01 -.339E+01   -.783E+00 -.654E+01 0.332E+01   0.393E+00 -.227E+00 -.577E-01   -.410E-02 -.132E-02 -.748E-02
   -.279E+02 -.748E+01 -.279E+02   0.276E+02 0.743E+01 0.279E+02   -.144E+00 0.932E-01 -.306E+00   -.232E-04 0.177E-01 -.105E-02
   -.839E+01 -.580E+01 0.297E+03   0.787E+01 0.625E+01 -.294E+03   -.156E+01 0.330E+00 0.139E+01   -.875E-02 -.184E-01 0.107E-02
   0.138E+02 0.547E+02 0.248E+02   -.139E+02 -.543E+02 -.253E+02   0.161E-01 0.199E-01 -.475E+00   -.579E-02 0.148E-01 0.261E-02
   0.224E+02 -.410E+02 0.385E+02   -.225E+02 0.410E+02 -.387E+02   0.124E+00 0.111E+00 -.352E+00   -.720E-02 0.780E-03 0.258E-02
   0.124E+03 0.151E+02 0.437E+02   -.120E+03 -.146E+02 -.427E+02   0.227E+01 0.399E+00 0.229E+00   0.220E-02 -.698E-02 0.377E-02
   -.333E+00 0.238E+02 0.107E+02   0.280E+00 -.240E+02 -.108E+02   0.142E+00 0.174E-01 -.116E+00   0.412E-02 0.115E-01 0.101E-01
   0.573E+01 -.218E+02 0.239E+02   -.569E+01 0.218E+02 -.240E+02   0.268E+00 -.342E-01 0.170E+00   0.553E-02 -.211E-03 0.504E-02
   -.735E+02 -.929E+01 0.130E+03   0.754E+02 0.919E+01 -.131E+03   0.171E+01 -.468E-01 -.141E+01   -.493E-02 -.126E-01 0.589E-02
   -.208E+02 0.236E+02 0.330E+02   0.210E+02 -.238E+02 -.330E+02   0.277E+00 -.148E+00 0.168E+00   0.176E-02 0.121E-01 0.806E-02
   -.359E+02 -.429E+02 0.650E+02   0.359E+02 0.430E+02 -.650E+02   0.194E-01 0.179E+00 0.441E+00   0.307E-02 0.185E-02 0.182E-03
   0.195E+02 0.399E+01 -.129E+03   -.209E+02 -.289E+01 0.133E+03   0.131E+01 -.700E+00 -.344E+01   -.551E-02 -.900E-02 -.911E-02
   -.632E+01 0.971E+02 0.770E+02   0.686E+01 -.106E+03 -.842E+02   -.535E+00 0.768E+01 0.641E+01   0.135E-02 0.119E-01 0.686E-02
   -.223E+01 -.423E+02 0.684E+02   0.340E+01 0.405E+02 -.766E+02   -.113E+01 0.164E+01 0.713E+01   0.358E-03 -.467E-02 -.870E-02
   0.449E+02 -.561E+01 0.622E+02   -.456E+02 0.620E+01 -.697E+02   0.597E+00 -.589E+00 0.653E+01   0.157E-02 -.518E-02 0.136E-02
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 -----------------------------------------------------------------------------------------------
   0.265E+02 -.255E+02 0.249E+00   0.234E-12 -.853E-13 -.256E-12   -.916E+01 0.996E+01 -.909E-01   0.591E-02 0.199E-01 0.706E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01974      5.49314      2.38504         0.047443      0.046499      0.025233
      0.01621      9.20402      2.42830        -0.087050      0.015956     -0.155018
      4.03720      1.92744      2.33959        -0.036742     -0.047535      0.049461
      3.80775      5.67062      2.39614        -0.036053     -0.043929     -0.016977
      3.82419      9.44477      2.39850         0.020437      0.018939     -0.118086
      7.71057      1.90199      2.39345        -0.031651     -0.129864     -0.042668
      7.60108      5.65378      2.41510        -0.018449      0.051382      0.052342
      7.58538      9.44553      2.37726         0.039929      0.110545      0.119170
     11.29468      0.04234      9.30474        -0.075723     -0.346281     -0.085566
     11.28393      3.59998      0.06462         0.040521     -0.020753      0.032520
      0.02193      7.47684     -0.00256        -0.080573      0.157790     -0.007338
      3.77523      0.03085     -0.00328        -0.051299     -0.226228      0.019281
      3.72269      3.79897      9.54652         0.180578      0.019943      0.031833
      3.80203      7.56647      0.00202         0.036725      0.084653      0.006508
      7.52735      0.00690      0.01589         0.087765      0.028305     -0.025826
      7.56726      3.78797     -0.00881        -0.120655     -0.083045     -0.126456
      7.58073      7.54014      0.01870         0.014006      0.143863     -0.156250
      1.97717     11.25443      7.14282        -0.251632     -0.128605      0.166232
      1.84160      3.82874      7.21104        -0.159480      0.091311      0.047711
      1.91982      7.54165      7.19964         0.012675      0.062798     -0.033919
      5.67013      0.00225      7.15636         0.083640     -0.037380      0.040769
      5.64541      3.78838      7.22176         0.127160      0.112154     -0.138560
      5.69667      7.53594      7.20086         0.021670      0.067463     -0.071556
      9.34870      0.05773      7.12292         0.017804      0.221698      0.119931
      9.44812      3.78713      7.16559        -0.038625     -0.130323     -0.019021
      9.45570      7.57914      7.17289        -0.091638     -0.067391      0.222722
      1.79818      1.90914      4.97429         0.152391     -0.056365      0.301378
      1.91746      5.66041      4.76845        -0.023847      0.167747      0.035517
      1.92429      9.41711      4.76031        -0.077320     -0.083659      0.132428
      5.72926      1.92531      4.80497         0.168030      0.002274     -0.021058
      5.69321      5.67198      4.78614         0.039928     -0.006088      0.044811
      5.71158      9.43232      4.80295        -0.082598     -0.023622     -0.122347
      9.56485      1.92520      4.69991        -0.037150      0.056379      0.297643
      9.48235      5.68553      4.81113        -0.003728     -0.056764     -0.038628
      9.46127      9.47356      4.81041         0.102920     -0.076471     -0.239467
     11.24497      1.79620      0.08806         0.049907      0.301470     -0.035740
      0.02980      5.71829      0.36321        -0.077488     -0.219670      0.166969
      0.05398      9.63164      0.62534        -0.128357      0.089136      0.023596
      3.79669      1.90695      0.36313        -0.007253     -0.093317     -0.045918
      3.74311      5.67747      0.39292         0.058910      0.022820      0.227017
      3.78332      9.44983      0.42778         0.059495      0.048773      0.042497
      7.56326      1.90806      0.39736         0.110807     -0.040412      0.081194
      7.55899      5.67996      0.43682         0.034761     -0.027997     -0.060538
      7.50726      9.43573      0.41536         0.067590      0.072346     -0.044008
      0.52360      0.52398      2.21276         0.434381      0.526619      0.272895
      0.03400      3.77651      1.91692         0.030610      0.169058     -0.274517
     11.30567      7.50227      2.02853         0.053564     -0.161935     -0.177275
      3.74998      0.04379      1.96186        -0.014271     -0.087204      0.010522
      3.70363      3.77216      1.96728         0.002585      0.098513     -0.033286
      3.86528      7.55949      1.99686        -0.204185     -0.050702     -0.066142
      7.52384      0.00855      1.96712         0.079547      0.083680     -0.114775
      7.64521      3.79174      1.98883        -0.055488     -0.034099     -0.030036
      7.60256      7.57173      1.99581        -0.017321     -0.199460      0.062140
      0.03888      1.93903      4.61470         0.460277     -0.015786      0.156814
      0.02912      5.62102      4.38495         0.060978     -0.085453     -0.033346
      0.02748      9.43126      4.38936        -0.054906      0.017446      0.241079
      3.55839      1.90769      4.11574        -0.081317     -0.038121      0.038477
      3.80341      5.68460      4.36705        -0.049674     -0.005703     -0.074155
      3.80316      9.40662      4.38071         0.027714     -0.003009     -0.134743
      7.49211      1.90935      4.42301         0.086767      0.014324      0.017990
      7.57203      5.71488      4.39426        -0.067266     -0.072418     -0.081375
      7.57658      9.41263      4.36495        -0.010683      0.009930      0.015701
      1.28240      1.43949      2.44669        -0.288069     -0.615880     -0.145779
      1.91682      5.69263      2.82060        -0.023080     -0.096500     -0.136789
      1.90107      9.44597      2.80438         0.234838      0.067735      0.022891
      5.73323      1.95919      2.78145        -0.147726     -0.095172     -0.011261
      5.69211      5.60844      2.80701        -0.070139      0.071242     -0.076203
      5.68720      9.49206      2.80160        -0.055119     -0.056190      0.096000
      9.40945      1.77209      2.87194         0.044534      0.129628     -0.020041
      9.46514      5.66928      2.82583        -0.037379     -0.070884     -0.113620
      9.48674      9.55535      2.79889        -0.256194     -0.027458     -0.014450
      1.90848     -0.02505      5.18533         0.114863      0.066609      0.065683
      1.92927      3.78771      5.21786         0.027630      0.198161      0.133168
      1.89920      7.53072      5.20762        -0.004835      0.073348      0.022039
      5.62491      0.00059      5.18794        -0.059394      0.234125     -0.023939
      5.62491      3.78973      5.18814        -0.057407     -0.096454      0.074842
      5.67378      7.55357      5.21155         0.003432      0.052795     -0.004687
      9.43322      0.02295      5.19330        -0.030163     -0.029031     -0.091649
      9.39691      3.80866      5.19739         0.072141     -0.218193     -0.079027
      9.51204      7.57407      5.19983        -0.087984     -0.061984     -0.022013
      1.90735      1.86917      6.82006         0.036118      0.090169     -0.237855
      1.92134      5.67149      6.80457        -0.046654      0.084243     -0.044232
      1.92643      9.40833      6.76536         0.034564      0.094838     -0.033713
      5.62322      1.90387      6.75325         0.023539      0.040926     -0.086849
      5.64742      5.67030      6.78065         0.065663     -0.192661     -0.063807
      5.75440      9.44467      6.78454        -0.073845     -0.072420     -0.151183
      9.41402      1.90730      6.80940         0.069811     -0.057036     -0.072469
      9.46501      5.69640      6.78120        -0.001816     -0.096881     -0.130637
      9.36080      9.43792      6.75955         0.043745      0.223396     -0.083540
      1.91397      0.00055      9.10211         0.066618     -0.046815     -0.036435
      1.86110      3.75065      9.16483        -0.030213      0.073111      0.047840
      1.90891      7.60336      9.18097         0.016880      0.038338     -0.030951
      5.65705     11.31786      9.16234        -0.078129      0.045291     -0.116444
      5.65252      3.82046      9.18204         0.057590     -0.048596     -0.072427
      5.67079      7.54804      9.17341         0.245978      0.015840     -0.003014
      9.40164     11.23707      9.12132        -0.097063      0.068358     -0.089528
      9.44044      3.83173      9.14440        -0.082962     -0.030530      0.198338
      9.45716      7.64369      9.18892         0.050239     -0.059399      0.002253
     -0.00496     11.24399      7.47349         0.016233      0.095222      0.194707
     -0.00140      3.77983      7.52575         0.045370      0.025709      0.117946
      0.02533      7.58530      7.62566        -0.064034     -0.037608     -0.082532
      3.80016     11.29703      7.55157         0.054263      0.006379      0.075134
      3.76216      3.76345      7.59357         0.022949      0.086862      0.187620
      3.81247      7.58214      7.59334        -0.321611     -0.079361      0.128608
      7.52063      0.09240      7.57634        -0.052360     -0.159058     -0.024154
      7.53501      3.78283      7.59743        -0.027480      0.029800      0.109743
      7.57856      7.48321      7.60509        -0.092441      0.121755      0.144633
 -----------------------------------------------------------------------------------
    total drift:                                0.028882      0.094667      0.033653


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.04452762 eV

  energy  without entropy=    -1176.04452762  energy(sigma->0) =    -1176.04452762
 
 d Force = 0.5306691E-01[ 0.446E-01, 0.615E-01]  d Energy = 0.5280098E-01 0.266E-03
 d Force =-0.5697482E+01[-0.581E+01,-0.558E+01]  d Ewald  =-0.5697499E+01 0.172E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7701: real time    2.7941


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.052801  1 .order   -0.053067   -0.061548   -0.044586
  (g-gl).g = 0.150E+00      g.g   = 0.153E+00  gl.gl    = 0.275E+00
 g(Force)  = 0.153E+00   g(Stress)= 0.000E+00 ortho     = 0.755E-04
 gamma     =   0.54414
 trial     =   0.40116
 opt step  =   1.45569  (harmonic =   1.45569) maximal distance =0.04002728
 next E    = -1176.103395   (d E  =  -0.11167)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0384: real time    0.0582
    FEWALD:  cpu time    0.0053: real time    0.0053

 real space projection operators:
  total allocation   :      26273.06 KBytes
  max/ min on nodes  :       2201.97       2182.67

    ORTHCH:  cpu time    0.3526: real time    0.3560
     LOOP+:  cpu time  557.0379: real time  565.2745


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3257: real time    0.3314
    SETDIJ:  cpu time    2.4364: real time    2.4461
     EDDAV:  cpu time   58.7161: real time   59.0912
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1221: real time    0.1250
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.6027: real time   61.9962

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.9780613E+00  (-0.4470713E+01)
 number of electron     852.0000043 magnetization      -0.0000001
 augmentation part      164.0321471 magnetization       0.0008032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26051.18756759
  -exchange      EXHF   =      2657.42193609
  -V(xc)+E(xc)   XCENC  =      3214.09047363
  PAW double counting   =    104300.80271944  -103341.60135813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.69647905
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.06646766 eV

  energy without entropy =    -1175.06646766  energy(sigma->0) =    -1175.06646766
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3245
    SETDIJ:  cpu time    2.4178: real time    2.4385
     EDDAV:  cpu time   58.2197: real time   58.8342
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1204
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.0775: real time   61.7198

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.9645723E+00  (-0.5175485E+00)
 number of electron     852.0000038 magnetization      -0.0000000
 augmentation part      164.0117023 magnetization       0.0005065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26050.26044094
  -exchange      EXHF   =      2657.52055627
  -V(xc)+E(xc)   XCENC  =      3214.05927092
  PAW double counting   =    104323.13873740  -103363.96265692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13539.63031468
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.03104000 eV

  energy without entropy =    -1176.03104000  energy(sigma->0) =    -1176.03104000
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3195
    SETDIJ:  cpu time    2.4361: real time    2.4482
     EDDAV:  cpu time   58.3081: real time   59.8682
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1233: real time    0.1233
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.1889: real time   62.7616

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.7271773E-01  (-0.4964617E-01)
 number of electron     852.0000035 magnetization      -0.0000001
 augmentation part      164.0098366 magnetization       0.0007611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26051.47034159
  -exchange      EXHF   =      2657.82743103
  -V(xc)+E(xc)   XCENC  =      3214.12091039
  PAW double counting   =    104335.90072619  -103376.60965831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.97663340
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10375773 eV

  energy without entropy =    -1176.10375773  energy(sigma->0) =    -1176.10375773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3185
    SETDIJ:  cpu time    2.4148: real time    2.4322
     EDDAV:  cpu time   58.1195: real time   58.5337
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1191
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.9736: real time   61.4059

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.2385349E-02  (-0.2942683E-02)
 number of electron     852.0000033 magnetization      -0.0000000
 augmentation part      164.0024586 magnetization       0.0006336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26052.24089264
  -exchange      EXHF   =      2657.80253341
  -V(xc)+E(xc)   XCENC  =      3214.15384922
  PAW double counting   =    104341.52825253  -103382.16627310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.28264976
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10137238 eV

  energy without entropy =    -1176.10137238  energy(sigma->0) =    -1176.10137238
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3199
    SETDIJ:  cpu time    2.4323: real time    2.4327
     EDDAV:  cpu time   57.6703: real time   58.3517
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1176
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.5418: real time   61.2243

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.8926087E-03  (-0.5376224E-03)
 number of electron     852.0000032 magnetization      -0.0000001
 augmentation part      163.9999685 magnetization       0.0007003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26052.56006272
  -exchange      EXHF   =      2657.74831728
  -V(xc)+E(xc)   XCENC  =      3214.16232376
  PAW double counting   =    104345.71168807  -103386.24848240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.01807172
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10047977 eV

  energy without entropy =    -1176.10047977  energy(sigma->0) =    -1176.10047977
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3177
    SETDIJ:  cpu time    2.4354: real time    2.4360
     EDDAV:  cpu time   59.4235: real time   60.1891
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1242
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.3015: real time   63.0696

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1176690E-03  (-0.1666656E-03)
 number of electron     852.0000031 magnetization      -0.0000000
 augmentation part      164.0018420 magnetization       0.0006596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26052.64810049
  -exchange      EXHF   =      2657.74704088
  -V(xc)+E(xc)   XCENC  =      3214.16480681
  PAW double counting   =    104349.21776421  -103389.69437023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.99131124
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10036210 eV

  energy without entropy =    -1176.10036210  energy(sigma->0) =    -1176.10036210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3198
    SETDIJ:  cpu time    2.4410: real time    2.4482
     EDDAV:  cpu time   58.2104: real time   58.5433
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1203
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0915: real time   61.4340

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.1801034E-04  (-0.4670074E-04)
 number of electron     852.0000031 magnetization      -0.0000001
 augmentation part      164.0022904 magnetization       0.0006517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26052.68142295
  -exchange      EXHF   =      2657.75011841
  -V(xc)+E(xc)   XCENC  =      3214.16634596
  PAW double counting   =    104351.12370979  -103391.58168028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.98122297
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10034409 eV

  energy without entropy =    -1176.10034409  energy(sigma->0) =    -1176.10034409
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3285: real time    0.3308
    SETDIJ:  cpu time    2.4332: real time    2.4425
     EDDAV:  cpu time   58.9665: real time   59.5929
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1225
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8529: real time   62.4909

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1005079E-04  (-0.6074790E-05)
 number of electron     852.0000031 magnetization      -0.0000000
 augmentation part      164.0026281 magnetization       0.0006615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26052.69627938
  -exchange      EXHF   =      2657.74882553
  -V(xc)+E(xc)   XCENC  =      3214.16698024
  PAW double counting   =    104352.22555292  -103392.67649546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.97272585
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10033404 eV

  energy without entropy =    -1176.10033404  energy(sigma->0) =    -1176.10033404
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3229: real time    0.3243
    SETDIJ:  cpu time    2.4255: real time    2.4511
     EDDAV:  cpu time   55.9389: real time   56.4905
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.6882: real time   59.2669

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.3346373E-05  (-0.1527273E-05)
 number of electron     852.0000031 magnetization      -0.0000000
 augmentation part      164.0026281 magnetization       0.0006615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57947.71331493
  -Hartree energ DENC   =    -26052.70145627
  -exchange      EXHF   =      2657.74797535
  -V(xc)+E(xc)   XCENC  =      3214.16715747
  PAW double counting   =    104352.85790275  -103393.30736023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.96835771
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.10033070 eV

  energy without entropy =    -1176.10033070  energy(sigma->0) =    -1176.10033070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1090       2 -72.0536       3 -72.0664       4 -72.5135       5 -72.5387
       6 -72.0697       7 -72.3956       8 -72.4891       9 -72.0828      10 -72.0397
      11 -72.4120      12 -72.5199      13 -72.4251      14 -72.4849      15 -72.5217
      16 -72.4025      17 -72.4561      18 -72.5235      19 -72.3408      20 -72.5042
      21 -72.4471      22 -72.4539      23 -72.5176      24 -72.4252      25 -72.3078
      26 -72.4399      27 -72.0476      28 -72.4388      29 -72.5116      30 -72.4340
      31 -72.4618      32 -72.5085      33 -72.0386      34 -72.3716      35 -72.4721
      36 -63.8489      37 -64.0676      38 -64.1352      39 -64.1870      40 -64.1297
      41 -64.1464      42 -64.1028      43 -64.0860      44 -64.1631      45 -68.9708
      46 -63.9387      47 -64.5851      48 -64.1797      49 -64.1676      50 -64.2103
      51 -64.1651      52 -64.0314      53 -64.1110      54 -63.8410      55 -64.0275
      56 -64.1045      57 -64.0894      58 -64.1171      59 -64.1763      60 -64.1223
      61 -64.1142      62 -64.1898      63 -68.9821      64 -64.1467      65 -64.2354
      66 -64.6738      67 -64.0733      68 -64.1440      69 -63.8372      70 -64.0704
      71 -64.1193      72 -64.2711      73 -64.1495      74 -64.1355      75 -64.1712
      76 -64.1347      77 -64.1655      78 -64.1847      79 -64.0322      80 -64.0826
      81 -64.4561      82 -64.2193      83 -64.3440      84 -64.1718      85 -64.2211
      86 -64.1964      87 -63.9283      88 -64.0672      89 -64.1547      90 -64.2275
      91 -64.1429      92 -64.1659      93 -64.1333      94 -64.0492      95 -64.1661
      96 -64.1775      97 -63.9787      98 -64.1470      99 -64.4771     100 -63.8615
     101 -64.2377     102 -64.3088     103 -64.1294     104 -64.1762     105 -64.3017
     106 -64.0301     107 -64.1548
 
 
 
 E-fermi :   2.4288     XC(G=0):  -8.7420     alpha+bet :-12.3988

 Fermi energy:         2.4288049171

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5130      1.00000
      2     -58.5014      1.00000
      3     -58.4849      1.00000
      4     -58.4836      1.00000
      5     -58.4810      1.00000
      6     -58.4759      1.00000
      7     -58.4725      1.00000
      8     -58.4655      1.00000
      9     -58.4653      1.00000
     10     -58.4493      1.00000
     11     -58.4399      1.00000
     12     -58.4350      1.00000
     13     -58.4296      1.00000
     14     -58.4224      1.00000
     15     -58.4188      1.00000
     16     -58.4140      1.00000
     17     -58.4064      1.00000
     18     -58.4033      1.00000
     19     -58.4005      1.00000
     20     -58.3968      1.00000
     21     -58.3898      1.00000
     22     -58.3875      1.00000
     23     -58.3657      1.00000
     24     -58.3518      1.00000
     25     -58.3330      1.00000
     26     -58.3178      1.00000
     27     -58.2665      1.00000
     28     -58.1159      1.00000
     29     -58.1156      1.00000
     30     -58.1056      1.00000
     31     -58.1023      1.00000
     32     -58.0851      1.00000
     33     -58.0707      1.00000
     34     -58.0220      1.00000
     35     -58.0208      1.00000
     36     -33.3308      1.00000
     37     -33.3013      1.00000
     38     -33.2891      1.00000
     39     -33.2757      1.00000
     40     -33.2699      1.00000
     41     -33.2611      1.00000
     42     -33.2445      1.00000
     43     -33.2403      1.00000
     44     -33.2257      1.00000
     45     -33.2177      1.00000
     46     -33.2141      1.00000
     47     -33.2099      1.00000
     48     -33.2051      1.00000
     49     -33.1990      1.00000
     50     -33.1939      1.00000
     51     -33.1895      1.00000
     52     -33.1805      1.00000
     53     -33.1689      1.00000
     54     -33.1587      1.00000
     55     -33.1503      1.00000
     56     -33.1436      1.00000
     57     -33.1342      1.00000
     58     -33.1285      1.00000
     59     -33.1249      1.00000
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    566      10.1914      0.00000
    567      10.2086      0.00000
    568      10.2239      0.00000
 Fermi energy:         2.4288049171

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5130      1.00000
      2     -58.5015      1.00000
      3     -58.4849      1.00000
      4     -58.4835      1.00000
      5     -58.4810      1.00000
      6     -58.4757      1.00000
      7     -58.4725      1.00000
      8     -58.4656      1.00000
      9     -58.4654      1.00000
     10     -58.4493      1.00000
     11     -58.4399      1.00000
     12     -58.4350      1.00000
     13     -58.4294      1.00000
     14     -58.4223      1.00000
     15     -58.4188      1.00000
     16     -58.4140      1.00000
     17     -58.4061      1.00000
     18     -58.4034      1.00000
     19     -58.4005      1.00000
     20     -58.3967      1.00000
     21     -58.3899      1.00000
     22     -58.3880      1.00000
     23     -58.3657      1.00000
     24     -58.3518      1.00000
     25     -58.3329      1.00000
     26     -58.3179      1.00000
     27     -58.2665      1.00000
     28     -58.1174      1.00000
     29     -58.1168      1.00000
     30     -58.1034      1.00000
     31     -58.1019      1.00000
     32     -58.0827      1.00000
     33     -58.0719      1.00000
     34     -58.0236      1.00000
     35     -58.0199      1.00000
     36     -33.3309      1.00000
     37     -33.3013      1.00000
     38     -33.2890      1.00000
     39     -33.2757      1.00000
     40     -33.2700      1.00000
     41     -33.2610      1.00000
     42     -33.2445      1.00000
     43     -33.2402      1.00000
     44     -33.2258      1.00000
     45     -33.2177      1.00000
     46     -33.2141      1.00000
     47     -33.2099      1.00000
     48     -33.2052      1.00000
     49     -33.1990      1.00000
     50     -33.1939      1.00000
     51     -33.1896      1.00000
     52     -33.1804      1.00000
     53     -33.1688      1.00000
     54     -33.1586      1.00000
     55     -33.1503      1.00000
     56     -33.1435      1.00000
     57     -33.1343      1.00000
     58     -33.1285      1.00000
     59     -33.1249      1.00000
     60     -33.1186      1.00000
     61     -33.1123      1.00000
     62     -33.1032      1.00000
     63     -33.1007      1.00000
     64     -33.0969      1.00000
     65     -33.0934      1.00000
     66     -33.0901      1.00000
     67     -33.0822      1.00000
     68     -33.0817      1.00000
     69     -33.0766      1.00000
     70     -33.0722      1.00000
     71     -33.0684      1.00000
     72     -33.0616      1.00000
     73     -33.0555      1.00000
     74     -33.0533      1.00000
     75     -33.0499      1.00000
     76     -33.0447      1.00000
     77     -33.0421      1.00000
     78     -33.0392      1.00000
     79     -33.0384      1.00000
     80     -33.0344      1.00000
     81     -33.0297      1.00000
     82     -33.0236      1.00000
     83     -33.0199      1.00000
     84     -33.0115      1.00000
     85     -33.0054      1.00000
     86     -33.0008      1.00000
     87     -32.9981      1.00000
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    100     -32.9356      1.00000
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    215      -4.4001      1.00000
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    264      -1.7658      1.00000
    265      -1.7518      1.00000
    266      -1.7326      1.00000
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    268      -1.7063      1.00000
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    287      -1.2730      1.00000
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    290      -1.2205      1.00000
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    292      -1.2027      1.00000
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    300      -1.0922      1.00000
    301      -1.0840      1.00000
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    343      -0.0262      1.00000
    344      -0.0060      1.00000
    345       0.0686      1.00000
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    347       0.1277      1.00000
    348       0.1638      1.00000
    349       0.1720      1.00000
    350       0.2996      1.00000
    351       0.3526      1.00000
    352       0.3594      1.00000
    353       0.3815      1.00000
    354       0.4078      1.00000
    355       0.4162      1.00000
    356       0.4468      1.00000
    357       0.4692      1.00000
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    375       0.9204      1.00000
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    378       1.0244      1.00000
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    380       1.0870      1.00000
    381       1.0941      1.00000
    382       1.1182      1.00000
    383       1.1595      1.00000
    384       1.1834      1.00000
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    402       1.4455      1.00000
    403       1.4581      1.00000
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    412       1.6994      1.00000
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    416       1.9465      1.00000
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    420       2.0054      1.00000
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    427       5.0042      0.00000
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    531       8.9284      0.00000
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    556       9.9091      0.00000
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    560      10.0083      0.00000
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    568      10.2253      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.824 -19.155   0.024   0.011  -0.001  -0.031  -0.011   0.000
-19.155   7.125   0.015   0.004   0.000   0.003   0.001  -0.000
  0.024   0.015 -23.116   0.042  -0.003   7.516  -0.030   0.002
  0.011   0.004   0.042 -23.164  -0.004  -0.030   7.552   0.003
 -0.001   0.000  -0.003  -0.004 -23.169   0.002   0.003   7.556
 -0.031   0.003   7.516  -0.030   0.002   6.408   0.013  -0.001
 -0.011   0.001  -0.030   7.552   0.003   0.013   6.391  -0.001
  0.000  -0.000   0.002   0.003   7.556  -0.001  -0.001   6.386
 -0.002  -0.001  -0.001  -0.000   0.015   0.001  -0.000  -0.013
  0.020   0.018   0.028   0.021  -0.000  -0.013  -0.016  -0.000
 -0.004  -0.007  -0.022   0.004  -0.000   0.013  -0.004  -0.000
 -0.002  -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.004
 -0.014  -0.009  -0.044  -0.014   0.001   0.025   0.004  -0.000
 -0.002  -0.001  -0.002  -0.000   0.019   0.001  -0.000  -0.017
  0.025   0.022   0.034   0.026  -0.000  -0.015  -0.020  -0.000
 -0.006  -0.009  -0.027   0.005  -0.000   0.016  -0.005  -0.000
 -0.003  -0.002  -0.000  -0.001  -0.000  -0.000   0.000  -0.005
 -0.017  -0.011  -0.054  -0.017   0.001   0.031   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.824 -19.154   0.025   0.011  -0.001  -0.031  -0.011   0.000
-19.154   7.124   0.015   0.004   0.000   0.003   0.002  -0.000
  0.025   0.015 -23.114   0.042  -0.003   7.516  -0.030   0.002
  0.011   0.004   0.042 -23.163  -0.004  -0.030   7.551   0.003
 -0.001   0.000  -0.003  -0.004 -23.168   0.002   0.003   7.555
 -0.031   0.003   7.516  -0.030   0.002   6.409   0.013  -0.001
 -0.011   0.002  -0.030   7.551   0.003   0.013   6.391  -0.001
  0.000  -0.000   0.002   0.003   7.555  -0.001  -0.001   6.387
 -0.001  -0.001  -0.001   0.000   0.015   0.000  -0.000  -0.013
  0.020   0.018   0.028   0.021   0.000  -0.013  -0.016  -0.000
 -0.004  -0.007  -0.022   0.004  -0.000   0.013  -0.004   0.000
 -0.002  -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.004
 -0.014  -0.009  -0.044  -0.014   0.001   0.025   0.004  -0.000
 -0.002  -0.001  -0.001   0.000   0.019   0.000  -0.000  -0.017
  0.025   0.022   0.034   0.026   0.000  -0.016  -0.020  -0.000
 -0.006  -0.009  -0.027   0.005  -0.000   0.016  -0.005   0.000
 -0.003  -0.002   0.000  -0.001  -0.000  -0.000   0.000  -0.005
 -0.018  -0.011  -0.054  -0.017   0.001   0.031   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.016  -0.002  -0.033   0.002  -0.034   0.014
 -0.135   1.556  -0.006  -0.002   0.000  -0.119  -0.012  -0.006  -0.031   0.525  -0.295  -0.024  -0.346   0.021  -0.329   0.196
  0.001  -0.006   1.964   0.000   0.000  -0.075   0.003  -0.000   0.003  -0.081   0.044   0.001   0.097  -0.002   0.071  -0.037
  0.000  -0.002   0.000   1.963   0.000   0.003  -0.081  -0.000   0.001  -0.000   0.016   0.000   0.062  -0.001  -0.002  -0.014
  0.000   0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.021   0.001   0.002   0.047  -0.005  -0.020  -0.001  -0.002
 -0.001  -0.119  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.006  -0.448   0.214   0.006   0.471  -0.003   0.286  -0.133
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.190  -0.001   0.004  -0.037   0.051  -0.001   0.300  -0.002   0.022  -0.030
  0.000  -0.006  -0.000  -0.000  -0.082  -0.002  -0.001   0.204   0.059   0.005   0.011   0.313  -0.028  -0.045  -0.003  -0.007
 -0.002  -0.031   0.003   0.001   0.021   0.006   0.004   0.059   3.167  -0.033   0.066   0.634   0.118  -1.890   0.018  -0.046
  0.038   0.525  -0.081  -0.000   0.001  -0.448  -0.037   0.005  -0.033   4.259  -0.655  -0.022  -1.343   0.018  -2.647   0.412
 -0.016  -0.295   0.044   0.016   0.002   0.214   0.051   0.011   0.066  -0.655   8.410   0.037   0.607  -0.046   0.409  -5.466
 -0.002  -0.024   0.001   0.000   0.047   0.006  -0.001   0.313   0.634  -0.022   0.037   3.223  -0.063  -0.406   0.013  -0.024
 -0.033  -0.346   0.097   0.062  -0.005   0.471   0.300  -0.028   0.118  -1.343   0.607  -0.063  10.317  -0.082   0.876  -0.421
  0.002   0.021  -0.002  -0.001  -0.020  -0.003  -0.002  -0.045  -1.890   0.018  -0.046  -0.406  -0.082   1.133  -0.010   0.032
 -0.034  -0.329   0.071  -0.002  -0.001   0.286   0.022  -0.003   0.018  -2.647   0.409   0.013   0.876  -0.010   1.671  -0.270
  0.014   0.196  -0.037  -0.014  -0.002  -0.133  -0.030  -0.007  -0.046   0.412  -5.466  -0.024  -0.421   0.032  -0.270   3.596
  0.002   0.015  -0.001  -0.000  -0.044  -0.003   0.001  -0.208  -0.408   0.013  -0.023  -2.045   0.043   0.265  -0.008   0.015
  0.029   0.220  -0.082  -0.055   0.005  -0.300  -0.207   0.018  -0.081   0.873  -0.423   0.043  -6.831   0.057  -0.588   0.299
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.003  -0.002   0.001  -0.003  -0.001  -0.001   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.004  -0.002   0.001  -0.005  -0.001  -0.002   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002  -0.000  -0.000   0.001   0.001   0.001   0.001
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.314   1.691  10.235
    2        2.255   6.326   1.790  10.370
    3        2.255   6.327   1.791  10.373
    4        2.228   6.315   1.609  10.152
    5        2.228   6.316   1.612  10.156
    6        2.232   6.319   1.697  10.249
    7        2.230   6.320   1.620  10.171
    8        2.229   6.318   1.614  10.161
    9        2.250   6.323   1.762  10.336
   10        2.235   6.313   1.674  10.221
   11        2.230   6.303   1.669  10.202
   12        2.229   6.317   1.622  10.168
   13        2.232   6.325   1.628  10.184
   14        2.229   6.318   1.620  10.167
   15        2.227   6.313   1.617  10.157
   16        2.228   6.315   1.613  10.157
   17        2.230   6.319   1.619  10.168
   18        2.233   6.332   1.654  10.219
   19        2.233   6.329   1.649  10.211
   20        2.232   6.323   1.626  10.181
   21        2.235   6.329   1.637  10.201
   22        2.228   6.316   1.620  10.164
   23        2.229   6.317   1.617  10.164
   24        2.232   6.325   1.642  10.199
   25        2.230   6.321   1.616  10.167
   26        2.229   6.319   1.627  10.175
   27        2.251   6.326   1.767  10.344
   28        2.230   6.318   1.624  10.172
   29        2.230   6.321   1.626  10.177
   30        2.231   6.301   1.673  10.204
   31        2.230   6.318   1.618  10.166
   32        2.229   6.317   1.617  10.163
   33        2.235   6.315   1.674  10.224
   34        2.230   6.321   1.623  10.175
   35        2.230   6.320   1.619  10.169
   36        1.588   3.533   0.000   5.121
   37        1.579   3.525   0.000   5.104
   38        1.575   3.528   0.000   5.103
   39        1.576   3.557   0.000   5.133
   40        1.576   3.547   0.000   5.123
   41        1.576   3.550   0.000   5.126
   42        1.575   3.549   0.000   5.124
   43        1.576   3.552   0.000   5.128
   44        1.577   3.552   0.000   5.129
   45        1.618   3.358   0.000   4.976
   46        1.596   3.497   0.000   5.093
   47        1.583   3.557   0.000   5.140
   48        1.574   3.546   0.000   5.120
   49        1.575   3.551   0.000   5.126
   50        1.576   3.549   0.000   5.125
   51        1.577   3.555   0.000   5.132
   52        1.575   3.551   0.000   5.127
   53        1.576   3.548   0.000   5.124
   54        1.588   3.532   0.000   5.120
   55        1.575   3.549   0.000   5.125
   56        1.576   3.552   0.000   5.128
   57        1.575   3.522   0.000   5.097
   58        1.577   3.551   0.000   5.128
   59        1.577   3.549   0.000   5.126
   60        1.580   3.532   0.000   5.112
   61        1.576   3.551   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.344   0.000   4.965
   64        1.576   3.552   0.000   5.128
   65        1.575   3.551   0.000   5.126
   66        1.583   3.567   0.000   5.150
   67        1.575   3.545   0.000   5.120
   68        1.576   3.548   0.000   5.124
   69        1.596   3.495   0.000   5.091
   70        1.576   3.555   0.000   5.131
   71        1.574   3.545   0.000   5.119
   72        1.577   3.553   0.000   5.131
   73        1.578   3.557   0.000   5.134
   74        1.575   3.551   0.000   5.126
   75        1.575   3.545   0.000   5.121
   76        1.576   3.549   0.000   5.125
   77        1.577   3.552   0.000   5.129
   78        1.577   3.555   0.000   5.132
   79        1.576   3.554   0.000   5.130
   80        1.576   3.549   0.000   5.125
   81        1.580   3.550   0.000   5.130
   82        1.577   3.558   0.000   5.135
   83        1.579   3.566   0.000   5.144
   84        1.576   3.550   0.000   5.126
   85        1.576   3.555   0.000   5.131
   86        1.576   3.549   0.000   5.125
   87        1.577   3.545   0.000   5.122
   88        1.577   3.552   0.000   5.128
   89        1.577   3.553   0.000   5.130
   90        1.577   3.553   0.000   5.130
   91        1.577   3.557   0.000   5.133
   92        1.576   3.549   0.000   5.124
   93        1.575   3.550   0.000   5.125
   94        1.575   3.542   0.000   5.118
   95        1.576   3.551   0.000   5.127
   96        1.577   3.551   0.000   5.129
   97        1.576   3.554   0.000   5.129
   98        1.575   3.548   0.000   5.123
   99        1.580   3.545   0.000   5.125
  100        1.577   3.544   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.578   3.561   0.000   5.139
  103        1.578   3.555   0.000   5.132
  104        1.576   3.550   0.000   5.126
  105        1.578   3.565   0.000   5.143
  106        1.576   3.547   0.000   5.123
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.816 476.236  57.777 725.829



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.012   0.000   0.012
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.006
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000   0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.014   0.000   0.014
   46        0.001   0.010   0.000   0.011
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49       -0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.017   0.000  -0.017
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.014   0.000  -0.014
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002   0.000   0.003
 
    CHARGE:  cpu time    0.1185: real time    0.1185
    FORLOC:  cpu time    0.0328: real time    0.0328
    FORHF :  cpu time  111.9089: real time  112.9361
    FORNL :  cpu time    0.8376: real time    0.8382
    STRESS:  cpu time    2.4889: real time    2.4913
    FORCOR:  cpu time    0.3452: real time    0.3452
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21543.78183-21393.42210-15011.02987   182.65514   355.59671   395.73919
  Hartree  7243.54089  7319.20284 11489.94143    71.58966   210.64932   242.34593
  E(xc)   -3310.89570 -3310.69156 -3309.76403     0.33953     0.31164     0.31643
  Local      11.70902  -205.75747-10707.35578  -231.57999  -554.90635  -628.30005
  n-local -1038.35995 -1038.83588 -1034.89374    -2.23755    -3.02467    -3.13627
  augment  2307.55715  2307.16099  2302.22141    -1.39253     0.29115     0.51709
  Kinetic 15837.73442 15832.08354 15784.01495   -18.42843    -6.65380    -4.10740
  Fock    -2681.35887 -2681.70208 -2680.61964    -0.53461    -1.32124    -1.35701
  -------------------------------------------------------------------------------------
  Total      -4.61164    -2.71850     1.75796     0.41122     0.94277     2.01790
  in kB      -6.01767    -3.54734     2.29394     0.53659     1.23021     2.63314
  external pressure =       -2.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.180E+02 0.903E+02 0.464E+00   0.178E+02 -.907E+02 0.271E-01   -.560E-01 -.273E+01 -.570E+00   -.258E-02 0.222E-01 -.125E-02
   0.175E+02 -.199E+03 0.165E+02   -.178E+02 0.196E+03 -.177E+02   -.388E-01 -.203E+01 -.154E+01   -.598E-02 0.351E-02 -.874E-03
   0.191E+03 -.127E+01 -.231E+02   -.188E+03 0.149E+01 0.249E+02   0.194E+01 0.311E+00 0.147E+01   0.354E-02 -.203E-01 -.386E-02
   0.260E+02 0.524E+02 0.110E+02   -.260E+02 -.524E+02 -.108E+02   -.114E-01 0.198E+00 0.232E+00   -.258E-02 0.183E-01 -.689E-03
   0.463E+02 -.559E+02 -.181E+01   -.458E+02 0.557E+02 0.157E+01   0.409E+00 -.259E+00 0.100E-01   -.326E-02 0.342E-03 -.942E-03
   -.861E+02 0.327E+01 0.588E+01   0.871E+02 -.315E+01 -.622E+01   0.252E+01 -.170E+00 0.482E+00   0.185E-02 -.248E-01 -.743E-03
   -.122E+02 0.183E+02 0.163E+01   0.125E+02 -.186E+02 -.186E+01   0.327E+00 -.305E+00 0.563E-01   0.488E-02 0.206E-01 0.300E-02
   -.573E+02 -.318E+02 -.893E+01   0.572E+02 0.317E+02 0.905E+01   0.480E-01 -.533E-01 -.252E+00   0.690E-02 0.548E-02 -.322E-02
   0.107E+02 0.861E+01 -.287E+03   -.111E+02 -.779E+01 0.285E+03   -.390E+00 0.149E+01 -.166E+01   -.809E-02 -.275E-01 -.664E-02
   -.238E+01 0.726E+02 -.144E+03   0.208E+01 -.745E+02 0.145E+03   -.140E+00 -.174E+01 0.121E+01   -.216E-02 -.629E-02 -.310E-02
   -.318E+01 -.958E+02 -.498E+02   0.298E+01 0.930E+02 0.488E+02   -.134E+00 -.226E+01 -.285E+00   -.274E-02 0.274E-01 -.212E-02
   0.501E+02 -.241E+02 -.421E+02   -.500E+02 0.240E+02 0.426E+02   -.129E+00 0.218E+00 0.203E+00   0.122E-02 -.182E-01 -.366E-02
   0.387E+02 0.217E+02 -.630E+02   -.388E+02 -.217E+02 0.629E+02   -.396E+00 -.120E+00 -.289E+00   0.437E-03 -.102E-02 -.598E-02
   0.246E+02 0.320E-01 -.214E+02   -.245E+02 -.288E-01 0.213E+02   0.109E+00 0.115E-01 -.856E-02   -.228E-04 0.208E-01 -.627E-02
   -.554E+02 -.265E+02 -.305E+02   0.551E+02 0.266E+02 0.309E+02   -.152E+00 -.796E-01 0.420E+00   0.830E-02 -.196E-01 -.651E-02
   -.186E+02 0.226E+02 -.390E+02   0.189E+02 -.226E+02 0.388E+02   0.173E+00 -.217E+00 -.228E+00   -.199E-04 -.555E-02 -.745E-02
   -.249E+02 -.278E+01 -.106E+02   0.249E+02 0.249E+01 0.107E+02   0.119E+00 -.129E+00 0.113E+00   0.697E-02 0.252E-01 -.833E-02
   0.208E+02 -.200E+02 -.241E+01   -.199E+02 0.194E+02 0.257E+01   0.641E+00 -.466E+00 -.142E+00   -.989E-02 -.201E-01 0.434E-02
   0.822E+01 0.193E+02 0.707E+01   -.905E+01 -.184E+02 -.659E+01   -.567E+00 0.655E+00 0.153E+00   -.252E-02 -.214E-02 -.696E-03
   0.253E+02 0.102E+02 -.242E+01   -.251E+02 -.101E+02 0.240E+01   0.128E+00 0.131E+00 0.999E-01   -.664E-02 0.214E-01 -.960E-04
   0.130E+02 -.225E+02 0.184E+01   -.131E+02 0.225E+02 -.187E+01   0.266E+00 -.115E+00 -.195E+00   0.967E-02 -.200E-01 0.462E-02
   0.111E+01 0.266E+02 0.206E+02   -.107E+01 -.265E+02 -.203E+02   -.985E-01 0.206E+00 0.332E+00   0.621E-02 0.139E-02 -.693E-03
   -.146E+01 -.722E+01 0.251E+01   0.142E+01 0.711E+01 -.244E+01   0.218E-01 -.180E+00 0.851E-01   0.594E-02 0.156E-01 0.162E-02
   -.192E+02 -.377E+01 -.913E+01   0.183E+02 0.466E+01 0.856E+01   -.533E+00 0.690E+00 -.267E+00   0.689E-03 -.197E-01 0.470E-02
   -.183E+01 0.325E+01 -.521E+01   0.231E+01 -.369E+01 0.545E+01   0.343E+00 -.316E+00 -.135E+00   -.388E-02 -.232E-02 -.564E-02
   -.255E+02 -.827E+01 -.204E+02   0.252E+02 0.816E+01 0.203E+02   -.105E+00 -.429E-01 -.214E+00   0.670E-03 0.221E-01 0.484E-03
   -.651E+01 -.747E+01 0.302E+03   0.581E+01 0.816E+01 -.299E+03   -.144E+01 0.364E+00 0.158E+01   -.728E-02 -.233E-01 0.839E-02
   0.202E+02 0.576E+02 0.256E+02   -.203E+02 -.573E+02 -.261E+02   0.587E-01 0.155E+00 -.486E+00   -.604E-02 0.195E-01 0.432E-02
   0.263E+02 -.452E+02 0.412E+02   -.264E+02 0.449E+02 -.414E+02   0.797E-01 0.713E-01 -.347E+00   -.629E-02 0.366E-02 0.263E-02
   0.125E+03 0.101E+02 0.448E+02   -.122E+03 -.961E+01 -.437E+02   0.244E+01 0.317E+00 0.152E+00   0.836E-02 -.149E-01 0.581E-02
   0.913E-01 0.241E+02 0.160E+02   -.251E+00 -.243E+02 -.163E+02   0.206E+00 -.166E-01 -.193E-01   0.579E-02 0.169E-01 0.103E-01
   0.316E+01 -.265E+02 0.253E+02   -.309E+01 0.264E+02 -.254E+02   0.237E+00 -.138E+00 0.181E+00   0.515E-02 0.179E-02 0.429E-02
   -.772E+02 -.940E+01 0.137E+03   0.792E+02 0.925E+01 -.139E+03   0.172E+01 -.440E-01 -.131E+01   -.414E-02 -.186E-01 0.826E-02
   -.258E+02 0.275E+02 0.343E+02   0.261E+02 -.276E+02 -.345E+02   0.249E+00 -.237E-01 0.153E+00   -.108E-03 0.178E-01 0.846E-02
   -.366E+02 -.429E+02 0.666E+02   0.367E+02 0.429E+02 -.666E+02   0.479E-01 0.189E+00 0.472E+00   0.151E-02 0.146E-02 0.293E-02
   0.186E+02 0.121E+02 -.130E+03   -.199E+02 -.116E+02 0.134E+03   0.111E+01 -.591E+00 -.376E+01   -.437E-02 -.107E-01 -.748E-02
   -.573E+01 0.922E+02 0.764E+02   0.627E+01 -.101E+03 -.837E+02   -.535E+00 0.765E+01 0.652E+01   0.353E-03 0.124E-01 0.399E-02
   -.603E+00 -.431E+02 0.695E+02   0.171E+01 0.413E+02 -.779E+02   -.107E+01 0.171E+01 0.720E+01   -.183E-02 -.301E-02 -.639E-02
   0.436E+02 0.180E+00 0.615E+02   -.442E+02 -.602E-01 -.691E+02   0.517E+00 -.248E+00 0.659E+01   0.114E-02 -.904E-02 -.625E-03
   0.202E+02 0.149E+02 0.795E+02   -.208E+02 -.152E+02 -.865E+02   0.523E+00 0.293E+00 0.625E+01   -.314E-02 0.840E-02 -.217E-02
   0.204E+02 -.192E+02 0.880E+02   -.206E+02 0.198E+02 -.954E+02   0.226E+00 -.443E+00 0.640E+01   -.256E-02 0.176E-02 -.278E-02
   -.290E+02 0.796E+01 0.742E+02   0.287E+02 -.831E+01 -.814E+02   0.371E+00 0.132E+00 0.628E+01   -.354E-02 -.112E-01 -.513E-02
   -.713E+01 0.187E+02 0.890E+02   0.676E+01 -.197E+02 -.959E+02   0.342E+00 0.838E+00 0.590E+01   -.359E-03 0.798E-02 -.255E-02
   -.878E+01 -.130E+02 0.963E+02   0.760E+01 0.129E+02 -.104E+03   0.109E+01 0.218E+00 0.695E+01   0.175E-02 0.106E-02 -.439E-02
   0.163E+03 0.927E+02 -.739E+01   -.200E+03 -.133E+03 -.112E+01   0.318E+02 0.345E+02 0.744E+01   -.212E-02 -.154E-01 -.147E-02
   -.208E+02 0.272E+03 -.175E+03   0.211E+02 -.291E+03 0.188E+03   -.211E+00 0.166E+02 -.110E+02   -.345E-02 0.128E-02 0.215E-02
   0.641E+01 0.567E+02 -.745E+02   -.727E+01 -.666E+02 0.799E+02   0.802E+00 0.867E+01 -.477E+01   -.328E-02 0.114E-01 0.275E-02
   0.658E+02 -.302E+02 -.126E+03   -.683E+02 0.296E+02 0.134E+03   0.219E+01 0.514E+00 -.699E+01   0.258E-02 -.768E-02 -.386E-03
   0.889E+02 0.306E+02 -.121E+03   -.925E+02 -.292E+02 0.128E+03   0.311E+01 -.113E+01 -.622E+01   0.393E-03 0.797E-03 -.137E-02
   0.140E+01 0.196E+01 -.983E+02   -.193E+00 -.197E+01 0.106E+03   -.122E+01 -.363E-01 -.646E+01   0.280E-02 0.907E-02 -.243E-02
   -.226E+02 -.209E+02 -.111E+03   0.206E+02 0.212E+02 0.119E+03   0.177E+01 -.287E+00 -.735E+01   0.290E-02 -.105E-01 -.233E-02
   -.351E+02 0.294E+02 -.975E+02   0.356E+02 -.301E+02 0.104E+03   -.479E+00 0.503E+00 -.563E+01   0.247E-02 -.567E-03 -.163E-02
   -.154E+02 0.550E+01 -.106E+03   0.157E+02 -.651E+01 0.113E+03   -.244E+00 0.921E+00 -.665E+01   0.386E-02 0.121E-01 -.119E-02
   -.153E+02 -.101E+02 0.138E+03   0.146E+02 0.106E+02 -.143E+03   0.876E+00 -.427E+00 0.447E+01   -.819E-02 -.609E-02 0.284E-02
   -.811E+01 0.368E+02 -.691E+02   0.841E+01 -.370E+02 0.757E+02   -.183E+00 0.100E+00 -.575E+01   -.105E-02 0.140E-01 0.383E-02
   0.467E+01 -.496E+02 -.638E+02   -.470E+01 0.504E+02 0.712E+02   0.243E-02 -.624E+00 -.635E+01   -.184E-02 0.331E-02 -.205E-02
   0.374E+02 -.157E+01 -.682E+02   -.353E+02 0.136E+01 0.767E+02   -.187E+01 0.172E+00 -.743E+01   0.315E-02 -.933E-02 0.716E-03
   0.102E+02 0.177E+02 -.914E+02   -.978E+01 -.173E+02 0.991E+02   -.345E+00 -.309E+00 -.669E+01   0.161E-03 0.817E-02 0.386E-02
   0.438E+01 -.127E+02 -.885E+02   -.359E+01 0.119E+02 0.960E+02   -.688E+00 0.744E+00 -.663E+01   -.203E-03 0.212E-02 0.394E-02
   -.895E+02 0.221E+01 -.726E+02   0.982E+02 -.248E+01 0.792E+02   -.746E+01 0.272E+00 -.575E+01   0.183E-02 -.809E-02 0.231E-02
   -.133E+02 0.140E+01 -.937E+02   0.141E+02 -.401E+00 0.101E+03   -.826E+00 -.944E+00 -.651E+01   0.299E-02 0.998E-02 0.564E-02
   -.179E+02 -.402E+01 -.781E+02   0.186E+02 0.303E+01 0.846E+02   -.573E+00 0.888E+00 -.564E+01   0.436E-02 0.946E-03 0.215E-02
   -.827E+02 -.188E+03 -.119E+02   0.116E+03 0.232E+03 0.204E+02   -.289E+02 -.380E+02 -.729E+01   -.260E-02 -.122E-01 0.308E-03
   0.260E+02 0.250E+02 0.114E+03   -.268E+02 -.231E+02 -.122E+03   0.633E+00 -.166E+01 0.685E+01   -.300E-02 0.133E-01 0.109E-02
   0.256E+02 -.576E+02 0.125E+03   -.248E+02 0.594E+02 -.134E+03   -.630E+00 -.147E+01 0.750E+01   -.314E-02 -.178E-02 -.249E-02
   -.446E+02 -.760E+01 0.699E+02   0.538E+02 0.857E+01 -.743E+02   -.814E+01 -.899E+00 0.383E+01   0.328E-02 -.785E-02 -.126E-02
   0.818E-02 0.273E+02 0.105E+03   0.495E+00 -.286E+02 -.112E+03   -.501E+00 0.119E+01 0.653E+01   0.277E-02 0.866E-02 0.471E-02
   -.923E+01 -.241E+02 0.931E+02   0.104E+02 0.251E+02 -.100E+03   -.102E+01 -.927E+00 0.606E+01   0.349E-02 0.411E-02 0.111E-02
   -.275E+03 0.360E+02 0.179E+03   0.294E+03 -.382E+02 -.192E+03   -.166E+02 0.209E+01 0.111E+02   -.475E-02 -.151E-01 0.141E-02
   -.299E+02 0.170E+02 0.103E+03   0.307E+02 -.156E+02 -.110E+03   -.690E+00 -.134E+01 0.576E+01   0.156E-02 0.131E-01 0.422E-02
   -.400E+02 -.955E+02 0.117E+03   0.397E+02 0.995E+02 -.124E+03   0.169E+00 -.351E+01 0.553E+01   0.304E-02 0.375E-02 -.426E-02
   0.528E+01 -.411E+02 0.175E+03   -.504E+01 0.422E+02 -.185E+03   -.122E+00 -.103E+01 0.868E+01   -.868E-02 -.115E-01 -.472E-02
   -.128E+02 0.265E+02 0.165E+03   0.145E+02 -.258E+02 -.173E+03   -.146E+01 -.395E+00 0.702E+01   -.591E-02 0.147E-03 -.483E-03
   0.139E+02 -.344E+01 0.101E+03   -.142E+02 0.398E+01 -.107E+03   0.281E+00 -.329E+00 0.526E+01   -.472E-02 0.911E-02 0.334E-02
   0.350E+02 -.266E+02 0.130E+03   -.370E+02 0.271E+02 -.139E+03   0.175E+01 -.405E+00 0.737E+01   0.602E-02 -.106E-01 0.518E-02
   0.319E+02 0.161E+02 0.103E+03   -.339E+02 -.156E+02 -.109E+03   0.166E+01 -.443E+00 0.544E+01   0.677E-02 0.437E-03 0.330E-02
   0.649E+01 0.299E+01 0.103E+03   -.727E+01 -.328E+01 -.110E+03   0.692E+00 0.196E+00 0.614E+01   0.424E-02 0.672E-02 0.598E-02
   -.181E+02 -.305E+02 0.154E+03   0.174E+02 0.318E+02 -.163E+03   0.639E+00 -.133E+01 0.750E+01   0.213E-02 -.110E-01 0.292E-02
   0.589E+01 0.337E+02 0.136E+03   -.837E+01 -.344E+02 -.144E+03   0.221E+01 0.577E+00 0.618E+01   -.127E-02 0.213E-02 0.227E-02
   -.184E+02 -.701E+01 0.115E+03   0.192E+02 0.756E+01 -.122E+03   -.758E+00 -.388E+00 0.692E+01   0.560E-02 0.123E-01 0.539E-02
   -.132E+02 -.659E+01 -.131E+03   0.138E+02 0.723E+01 0.145E+03   -.449E+00 -.629E+00 -.127E+02   -.278E-02 -.127E-01 -.234E-02
   0.213E+01 -.173E+01 -.772E+02   -.149E+01 0.289E+01 0.824E+02   -.587E+00 -.859E+00 -.459E+01   -.244E-03 0.714E-02 -.122E-02
   0.121E+02 -.312E+01 -.871E+02   -.123E+02 0.239E+01 0.933E+02   0.182E+00 0.886E+00 -.536E+01   -.551E-02 0.297E-02 0.159E-02
   0.268E+02 -.559E+01 -.908E+02   -.282E+02 0.568E+01 0.990E+02   0.118E+01 -.290E-01 -.716E+01   0.418E-02 -.809E-02 0.245E-02
   0.621E+01 0.991E+01 -.893E+02   -.678E+01 -.992E+01 0.960E+02   0.548E+00 0.246E-01 -.586E+01   0.162E-02 0.937E-02 0.175E-02
   -.136E+02 0.216E+01 -.101E+03   0.149E+02 -.291E+01 0.108E+03   -.119E+01 0.578E+00 -.693E+01   0.731E-02 0.150E-02 0.566E-02
   0.828E+00 -.803E+01 -.653E+02   -.137E+01 0.894E+01 0.702E+02   0.533E+00 -.975E+00 -.428E+01   -.132E-02 -.972E-02 0.369E-03
   -.907E+01 0.194E+02 -.106E+03   0.920E+01 -.206E+02 0.114E+03   -.120E+00 0.844E+00 -.712E+01   -.115E-03 0.741E-02 -.153E-02
   0.424E+01 -.193E+02 -.113E+03   -.546E+01 0.207E+02 0.122E+03   0.109E+01 -.102E+01 -.783E+01   -.245E-02 0.179E-02 0.433E-02
   0.431E+02 -.976E+01 -.163E+03   -.447E+02 0.964E+01 0.172E+03   0.142E+01 0.630E-01 -.781E+01   -.242E-02 -.896E-02 -.209E-02
   0.384E+02 0.210E+02 -.152E+03   -.403E+02 -.207E+02 0.160E+03   0.166E+01 -.227E+00 -.677E+01   -.242E-02 -.473E-02 -.312E-02
   0.212E+02 -.278E+02 -.123E+03   -.214E+02 0.296E+02 0.130E+03   0.670E-01 -.153E+01 -.681E+01   -.400E-02 0.975E-02 -.521E-03
   0.357E+01 -.570E+01 -.102E+03   -.407E+01 0.518E+01 0.108E+03   0.477E+00 0.500E+00 -.529E+01   0.389E-02 -.972E-02 -.226E-03
   0.570E+00 0.177E+01 -.123E+03   -.842E+00 -.100E+01 0.132E+03   0.233E+00 -.695E+00 -.766E+01   0.155E-02 -.103E-03 -.542E-02
   -.536E+01 0.121E+01 -.107E+03   0.597E+01 -.128E+01 0.115E+03   -.493E+00 0.970E-01 -.659E+01   -.912E-03 0.108E-01 -.399E-02
   -.277E+02 0.188E+02 -.167E+03   0.269E+02 -.214E+02 0.176E+03   0.578E+00 0.231E+01 -.718E+01   -.219E-03 -.140E-01 0.239E-02
   -.295E+02 -.819E+01 -.127E+03   0.300E+02 0.110E+02 0.132E+03   -.455E+00 -.249E+01 -.505E+01   0.109E-02 -.332E-02 -.460E-02
   -.166E+02 -.396E+02 -.108E+03   0.164E+02 0.424E+02 0.114E+03   0.144E+00 -.252E+01 -.574E+01   -.257E-03 0.126E-01 -.939E-03
   0.862E+00 0.238E+02 0.136E+03   -.814E+00 -.257E+02 -.150E+03   -.625E-01 0.170E+01 0.130E+02   -.387E-02 -.137E-01 -.887E-04
   0.949E+01 -.337E+01 0.604E+02   -.104E+02 0.363E+01 -.649E+02   0.813E+00 -.212E+00 0.388E+01   -.208E-02 -.437E-02 -.345E-02
   0.990E+00 -.214E+02 0.948E+02   -.866E+00 0.225E+02 -.103E+03   -.807E-01 -.104E+01 0.699E+01   0.243E-03 0.111E-01 -.221E-02
   -.377E+01 -.883E+01 0.855E+02   0.520E+01 0.882E+01 -.914E+02   -.140E+01 0.485E-02 0.512E+01   -.113E-02 -.100E-01 0.133E-02
   0.113E+02 0.192E+02 0.113E+03   -.122E+02 -.203E+02 -.122E+03   0.876E+00 0.980E+00 0.778E+01   0.301E-03 -.257E-02 -.305E-03
   0.608E+01 -.581E+01 0.965E+02   -.601E+01 0.638E+01 -.104E+03   -.150E+00 -.565E+00 0.660E+01   0.168E-02 0.113E-01 -.874E-03
   -.103E+02 -.218E+02 0.713E+02   0.100E+02 0.234E+02 -.761E+02   0.352E+00 -.157E+01 0.419E+01   0.485E-02 -.580E-02 0.241E-02
   -.134E+02 0.828E+01 0.104E+03   0.143E+02 -.863E+01 -.112E+03   -.751E+00 0.348E+00 0.691E+01   0.161E-02 -.393E-03 -.330E-02
   -.882E+01 0.153E+02 0.907E+02   0.888E+01 -.169E+02 -.976E+02   -.964E-01 0.150E+01 0.608E+01   0.362E-02 0.738E-02 -.964E-03
 -----------------------------------------------------------------------------------------------
   0.268E+02 -.259E+02 -.700E+00   -.126E-12 -.355E-12 -.583E-12   -.949E+01 0.106E+02 0.110E+00   0.572E-02 0.229E-01 0.826E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02154      5.48545      2.37530        -0.014869      0.257481      0.144794
      0.01911      9.20785      2.42013        -0.131418     -0.250973      0.106704
      4.03163      1.92708      2.33663        -0.002457     -0.108168      0.225852
      3.80231      5.67483      2.39402         0.101210     -0.104836      0.012642
      3.82179      9.44710      2.39828         0.065513      0.055882     -0.124095
      7.70927      1.89628      2.39330         0.230303      0.113217      0.054680
      7.59784      5.65416      2.41547        -0.035721     -0.043488     -0.135313
      7.58996      9.44626      2.37892        -0.040194     -0.019962      0.158890
     11.28864      0.03986      9.29784         0.044518      0.042860      0.215888
     11.28646      3.60034      0.06690        -0.069706      0.036377     -0.280705
      0.01312      7.47618     -0.01007         0.032088     -0.036921      0.164645
      3.76724      0.02335     -0.01145         0.075909     -0.185948      0.066228
      3.72732      3.79001      9.55207         0.121119      0.108189     -0.013448
      3.80450      7.56526      0.00790        -0.014526      0.004948     -0.046869
      7.52319      0.00942      0.01664        -0.057110      0.071005     -0.019327
      7.56159      3.78489     -0.01247         0.040370      0.063207      0.018628
      7.57838      7.54750      0.01563        -0.004031     -0.090092     -0.018486
      1.96935     11.25105      7.14092         0.040760     -0.012560      0.235714
      1.84806      3.84598      7.21942        -0.326859      0.035480      0.018231
      1.91765      7.55113      7.20626         0.058393     -0.167785     -0.014625
      5.67564      0.00357      7.14768        -0.141535      0.081150      0.021099
      5.64201      3.79658      7.21670         0.128435     -0.121090     -0.069596
      5.69301      7.54011      7.19916        -0.014107      0.122005     -0.069391
      9.34768      0.05743      7.12575        -0.071562      0.236797     -0.073293
      9.44395      3.78502      7.16070         0.113675     -0.068115      0.282502
      9.45214      7.57190      7.17579        -0.093001     -0.073790      0.093529
      1.81672      1.91608      5.00328         0.004971      0.087719     -0.078437
      1.91791      5.66880      4.76761        -0.080119      0.028430      0.018317
      1.92217      9.41866      4.76275        -0.079914     -0.129889      0.066630
      5.74474      1.92460      4.80173        -0.052874     -0.016537     -0.004416
      5.69510      5.67165      4.79264        -0.051792     -0.057422     -0.242476
      5.70620      9.43029      4.79830        -0.073775      0.027553     -0.177950
      9.58064      1.92530      4.70686         0.104990      0.028480      0.012799
      9.47696      5.68190      4.80704         0.147710     -0.001370     -0.144552
      9.46141      9.47252      4.81429         0.072254     -0.115701     -0.232051
     11.25193      1.80333      0.09794         0.037823     -0.151092     -0.154411
      0.02713      5.71254      0.35403        -0.075808     -0.037852      0.156315
      0.04695      9.63701      0.63176        -0.129001      0.144103     -0.147616
      3.79556      1.90638      0.35782        -0.015969     -0.184919     -0.005327
      3.75074      5.67771      0.39346         0.051386      0.065931      0.229171
      3.78867      9.44606      0.42856         0.054218      0.088078     -0.022310
      7.57533      1.90999      0.40079         0.056759     -0.229603      0.016586
      7.56317      5.68299      0.43549         0.020597     -0.016485     -0.097240
      7.51536      9.43878      0.41678         0.071574      0.120854     -0.035866
      0.52863      0.52802      2.21970        -0.262847     -0.315539      0.057932
      0.04168      3.77781      1.90638         0.035495      0.043111     -0.037356
     11.31090      7.49837      2.01781         0.054622      0.099774     -0.112009
      3.74336      0.03924      1.95726        -0.000642     -0.013395      0.009654
      3.70463      3.76964      1.96607        -0.003924      0.067442     -0.020957
      3.85125      7.55995      2.00013        -0.193106     -0.045093     -0.108971
      7.52607      0.01244      1.96875         0.060904     -0.047256     -0.148171
      7.63934      3.78953      1.98949        -0.085079     -0.053481     -0.025236
      7.60193      7.56539      1.99589        -0.015234      0.051598      0.048223
      0.05679      1.92771      4.61992         0.303615      0.014649      0.197481
      0.02647      5.61184      4.37854         0.078898     -0.059496      0.007038
      0.02666      9.42355      4.40020        -0.035596      0.067115      0.130860
      3.55119      1.90571      4.11690        -0.013587     -0.026901     -0.081951
      3.80233      5.68872      4.36342        -0.022752     -0.011023     -0.004468
      3.80099      9.40202      4.37393        -0.010640      0.029825     -0.050192
      7.49575      1.90615      4.42571         0.184272      0.032264      0.017092
      7.56900      5.71036      4.39018        -0.077851     -0.084957      0.012039
      7.57206      9.41404      4.36610         0.015712      0.027778      0.005532
      1.28958      1.42632      2.44534         0.385718      0.220190      0.057258
      1.91708      5.68559      2.81897        -0.063936     -0.076118     -0.141421
      1.90059      9.45218      2.80735         0.086250      0.058888      0.023784
      5.73100      1.95034      2.78322        -0.175168     -0.077287     -0.058976
      5.68856      5.61131      2.80175        -0.078367      0.075138      0.020398
      5.68299      9.48398      2.79515         0.035790     -0.017188      0.114163
      9.41829      1.78128      2.87400        -0.169836      0.126721      0.038275
      9.46395      5.66319      2.81990         0.003630     -0.073250     -0.056858
      9.48169      9.54875      2.80440        -0.112603     -0.009740     -0.061643
      1.92013     -0.01906      5.20147         0.089539     -0.172445      0.035246
      1.93808      3.79034      5.23028         0.024188      0.325826      0.092885
      1.90115      7.52997      5.20365        -0.021312      0.176603      0.038415
      5.61842      0.00657      5.18001        -0.023916      0.079660      0.017488
      5.61723      3.78975      5.18893        -0.016822     -0.028836      0.062953
      5.66984      7.55713      5.20455         0.015709     -0.061024      0.107200
      9.42819      0.02910      5.19074        -0.012428     -0.196009      0.010654
      9.39706      3.80094      5.20116         0.061902     -0.088953     -0.093930
      9.49893      7.56274      5.19139        -0.065896      0.121978      0.056994
      1.90687      1.87891      6.83377         0.086388     -0.098136      0.000488
      1.91715      5.67804      6.80608        -0.046214      0.183310     -0.052020
      1.92980      9.40021      6.76759        -0.007141      0.295726     -0.037096
      5.62433      1.90367      6.75003         0.053738      0.052595     -0.038901
      5.65298      5.66564      6.77957         0.064168      0.026072     -0.063068
      5.74355      9.44195      6.77631        -0.052142     -0.089912     -0.113841
      9.41370      1.91013      6.81170         0.072884     -0.235515     -0.023539
      9.46005      5.70117      6.78133        -0.006806     -0.178092     -0.139422
      9.37054      9.43533      6.75811         0.028272      0.288287     -0.094328
      1.91151     -0.00857      9.10352         0.013263     -0.055606     -0.046609
      1.86422      3.76121      9.16690         0.043286      0.048487      0.105148
      1.91167      7.61057      9.17967        -0.065201      0.031915     -0.013065
      5.65543     11.31908      9.15852         0.052405      0.041235     -0.053492
      5.65417      3.81566      9.18432        -0.002991     -0.039952     -0.103431
      5.67991      7.54960      9.17666         0.042715      0.045399     -0.084482
      9.40224     11.24230      9.11393        -0.119923      0.047910     -0.068229
      9.43585      3.83436      9.14573        -0.033640     -0.069953      0.149853
      9.46027      7.64853      9.18732        -0.042654     -0.054648     -0.013814
     -0.00240     11.25010      7.47319        -0.028230      0.041698      0.073577
     -0.00096      3.78653      7.53373        -0.011116      0.013705      0.023944
      0.01834      7.59020      7.62816         0.029179     -0.043697     -0.161183
      3.80551     11.29767      7.55155        -0.192064     -0.019734      0.066158
      3.76428      3.77231      7.59643         0.072888      0.072631      0.162911
      3.80669      7.57628      7.59443        -0.107807     -0.070545      0.142625
      7.51420      0.08000      7.57131         0.178159     -0.134598      0.008680
      7.53332      3.78116      7.60090        -0.044198      0.037710     -0.002702
      7.57338      7.49348      7.60487        -0.050146      0.107987      0.104370
 -----------------------------------------------------------------------------------
    total drift:                                0.012295      0.135835     -0.054711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.10033070 eV

  energy  without entropy=    -1176.10033070  energy(sigma->0) =    -1176.10033070
 
 d Force = 0.5596181E-01[-0.528E-02, 0.117E+00]  d Energy = 0.5580308E-01 0.159E-03
 d Force =-0.1609326E+02[-0.169E+02,-0.153E+02]  d Ewald  =-0.1609378E+02 0.521E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7858: real time    2.7871


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0562
    FEWALD:  cpu time    0.0025: real time    0.0025

 real space projection operators:
  total allocation   :      26275.39 KBytes
  max/ min on nodes  :       2201.16       2182.72

    ORTHCH:  cpu time    0.3093: real time    0.3101
     LOOP+:  cpu time  670.7155: real time  677.8284


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3154: real time    0.3239
    SETDIJ:  cpu time    2.4319: real time    2.4334
     EDDAV:  cpu time   58.5180: real time   58.9435
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1559: real time    0.1563
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.4242: real time   61.8600

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7215313E-01  (-0.5321159E+00)
 number of electron     852.0000030 magnetization      -0.0000000
 augmentation part      164.0052540 magnetization       0.0006763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.33812313
  -exchange      EXHF   =      2657.73417026
  -V(xc)+E(xc)   XCENC  =      3214.17973220
  PAW double counting   =    104353.24194659  -103393.69119064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.97444815
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.02818091 eV

  energy without entropy =    -1176.02818091  energy(sigma->0) =    -1176.02818091
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3633: real time    0.3666
    SETDIJ:  cpu time    2.4355: real time    2.4499
     EDDAV:  cpu time   57.8586: real time   58.6739
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1203
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7790: real time   61.6132

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.1009414E+00  (-0.4892856E-01)
 number of electron     852.0000030 magnetization      -0.0000000
 augmentation part      163.9991276 magnetization       0.0006685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.26924157
  -exchange      EXHF   =      2657.72561391
  -V(xc)+E(xc)   XCENC  =      3214.17633752
  PAW double counting   =    104359.19800834  -103399.63066672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.14890579
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.12912235 eV

  energy without entropy =    -1176.12912235  energy(sigma->0) =    -1176.12912235
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3200
    SETDIJ:  cpu time    2.4316: real time    2.4384
     EDDAV:  cpu time   59.0485: real time   59.5227
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1218
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9234: real time   62.4052

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6475166E-02  (-0.4560926E-02)
 number of electron     852.0000029 magnetization      -0.0000000
 augmentation part      163.9959379 magnetization       0.0006652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.54290847
  -exchange      EXHF   =      2657.76117194
  -V(xc)+E(xc)   XCENC  =      3214.18203906
  PAW double counting   =    104365.61685519  -103406.00345971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.96902748
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13559752 eV

  energy without entropy =    -1176.13559752  energy(sigma->0) =    -1176.13559752
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3251: real time    0.3255
    SETDIJ:  cpu time    2.4598: real time    2.4616
     EDDAV:  cpu time   58.2692: real time   59.0502
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1205: real time    0.1206
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1770: real time   61.9603

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.3500543E-03  (-0.2880878E-03)
 number of electron     852.0000029 magnetization      -0.0000000
 augmentation part      163.9951552 magnetization       0.0006454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.73283141
  -exchange      EXHF   =      2657.77004854
  -V(xc)+E(xc)   XCENC  =      3214.18761090
  PAW double counting   =    104369.53636066  -103409.87286712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.84330099
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13524746 eV

  energy without entropy =    -1176.13524746  energy(sigma->0) =    -1176.13524746
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3380: real time    0.3645
    SETDIJ:  cpu time    2.4390: real time    2.4412
     EDDAV:  cpu time   58.8325: real time   59.2607
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1193
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7311: real time   62.1881

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1115786E-03  (-0.5572430E-04)
 number of electron     852.0000029 magnetization      -0.0000000
 augmentation part      163.9946041 magnetization       0.0006484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.82185120
  -exchange      EXHF   =      2657.76646744
  -V(xc)+E(xc)   XCENC  =      3214.19028794
  PAW double counting   =    104371.86080228  -103412.16158520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78898911
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13513588 eV

  energy without entropy =    -1176.13513588  energy(sigma->0) =    -1176.13513588
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3156: real time    0.3195
    SETDIJ:  cpu time    2.3968: real time    2.4299
     EDDAV:  cpu time   58.7824: real time   59.3897
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1189: real time    0.1189
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6160: real time   62.2602

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1451952E-04  (-0.1603254E-04)
 number of electron     852.0000029 magnetization      -0.0000000
 augmentation part      163.9947190 magnetization       0.0006497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.86610437
  -exchange      EXHF   =      2657.76569448
  -V(xc)+E(xc)   XCENC  =      3214.19170745
  PAW double counting   =    104373.27453345  -103413.55056046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.77012387
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13512137 eV

  energy without entropy =    -1176.13512137  energy(sigma->0) =    -1176.13512137
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3189
    SETDIJ:  cpu time    2.4451: real time    2.4469
     EDDAV:  cpu time   57.6800: real time   58.3358
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.4436: real time   61.1025

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.1138222E-05  (-0.4639720E-05)
 number of electron     852.0000029 magnetization      -0.0000000
 augmentation part      163.9947190 magnetization       0.0006497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57941.99739092
  -Hartree energ DENC   =    -26058.88775663
  -exchange      EXHF   =      2657.76579756
  -V(xc)+E(xc)   XCENC  =      3214.19248153
  PAW double counting   =    104374.07648928  -103414.33914897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.76271495
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13512023 eV

  energy without entropy =    -1176.13512023  energy(sigma->0) =    -1176.13512023
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1097       2 -72.0832       3 -72.0556       4 -72.4990       5 -72.5323
       6 -72.0658       7 -72.4018       8 -72.4905       9 -72.0740      10 -72.0346
      11 -72.4250      12 -72.5092      13 -72.4139      14 -72.4911      15 -72.5043
      16 -72.4059      17 -72.4578      18 -72.5013      19 -72.3454      20 -72.5019
      21 -72.4531      22 -72.4472      23 -72.5262      24 -72.4031      25 -72.3350
      26 -72.4519      27 -72.0216      28 -72.4431      29 -72.5048      30 -72.4277
      31 -72.4614      32 -72.5074      33 -72.0512      34 -72.3892      35 -72.4644
      36 -63.8411      37 -64.0727      38 -64.1522      39 -64.1599      40 -64.1265
      41 -64.1605      42 -64.1000      43 -64.0909      44 -64.1476      45 -68.9379
      46 -63.9279      47 -64.6234      48 -64.1745      49 -64.1568      50 -64.2053
      51 -64.1593      52 -64.0324      53 -64.1094      54 -63.8406      55 -64.0442
      56 -64.1146      57 -64.0879      58 -64.1114      59 -64.1691      60 -64.1249
      61 -64.1204      62 -64.1863      63 -68.9507      64 -64.1409      65 -64.2307
      66 -64.6711      67 -64.0760      68 -64.1519      69 -63.8460      70 -64.0802
      71 -64.1403      72 -64.2466      73 -64.1500      74 -64.1435      75 -64.1721
      76 -64.1373      77 -64.1644      78 -64.1668      79 -64.0432      80 -64.0835
      81 -64.4442      82 -64.2337      83 -64.3397      84 -64.1744      85 -64.2161
      86 -64.1991      87 -63.9529      88 -64.0830      89 -64.1225      90 -64.2229
      91 -64.1336      92 -64.1710      93 -64.1263      94 -64.0468      95 -64.1708
      96 -64.1628      97 -63.9917      98 -64.1659      99 -64.4643     100 -63.8951
     101 -64.2367     102 -64.2981     103 -64.1144     104 -64.1851     105 -64.2952
     106 -64.0420     107 -64.1692
 
 
 
 E-fermi :   2.4316     XC(G=0):  -8.7418     alpha+bet :-12.3988

 Fermi energy:         2.4316161053

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5014      1.00000
      2     -58.4918      1.00000
      3     -58.4877      1.00000
      4     -58.4771      1.00000
      5     -58.4711      1.00000
      6     -58.4692      1.00000
      7     -58.4634      1.00000
      8     -58.4623      1.00000
      9     -58.4580      1.00000
     10     -58.4483      1.00000
     11     -58.4436      1.00000
     12     -58.4308      1.00000
     13     -58.4273      1.00000
     14     -58.4229      1.00000
     15     -58.4224      1.00000
     16     -58.4120      1.00000
     17     -58.4104      1.00000
     18     -58.4044      1.00000
     19     -58.4020      1.00000
     20     -58.3993      1.00000
     21     -58.3796      1.00000
     22     -58.3774      1.00000
     23     -58.3710      1.00000
     24     -58.3578      1.00000
     25     -58.3474      1.00000
     26     -58.3221      1.00000
     27     -58.2924      1.00000
     28     -58.1310      1.00000
     29     -58.1068      1.00000
     30     -58.1064      1.00000
     31     -58.1055      1.00000
     32     -58.0685      1.00000
     33     -58.0614      1.00000
     34     -58.0323      1.00000
     35     -58.0163      1.00000
     36     -33.3231      1.00000
     37     -33.3000      1.00000
     38     -33.2857      1.00000
     39     -33.2725      1.00000
     40     -33.2673      1.00000
     41     -33.2566      1.00000
     42     -33.2434      1.00000
     43     -33.2372      1.00000
     44     -33.2202      1.00000
     45     -33.2156      1.00000
     46     -33.2095      1.00000
     47     -33.2071      1.00000
     48     -33.2038      1.00000
     49     -33.1989      1.00000
     50     -33.1921      1.00000
     51     -33.1832      1.00000
     52     -33.1772      1.00000
     53     -33.1651      1.00000
     54     -33.1571      1.00000
     55     -33.1483      1.00000
     56     -33.1405      1.00000
     57     -33.1313      1.00000
     58     -33.1257      1.00000
     59     -33.1212      1.00000
     60     -33.1160      1.00000
     61     -33.1097      1.00000
     62     -33.1049      1.00000
     63     -33.0983      1.00000
     64     -33.0939      1.00000
     65     -33.0916      1.00000
     66     -33.0903      1.00000
     67     -33.0793      1.00000
     68     -33.0785      1.00000
     69     -33.0741      1.00000
     70     -33.0697      1.00000
     71     -33.0681      1.00000
     72     -33.0631      1.00000
     73     -33.0555      1.00000
     74     -33.0544      1.00000
     75     -33.0504      1.00000
     76     -33.0450      1.00000
     77     -33.0424      1.00000
     78     -33.0378      1.00000
     79     -33.0368      1.00000
     80     -33.0307      1.00000
     81     -33.0300      1.00000
     82     -33.0237      1.00000
     83     -33.0189      1.00000
     84     -33.0127      1.00000
     85     -33.0074      1.00000
     86     -33.0019      1.00000
     87     -32.9991      1.00000
     88     -32.9945      1.00000
     89     -32.9906      1.00000
     90     -32.9855      1.00000
     91     -32.9814      1.00000
     92     -32.9767      1.00000
     93     -32.9676      1.00000
     94     -32.9658      1.00000
     95     -32.9584      1.00000
     96     -32.9518      1.00000
     97     -32.9478      1.00000
     98     -32.9454      1.00000
     99     -32.9433      1.00000
    100     -32.9374      1.00000
    101     -32.9297      1.00000
    102     -32.9275      1.00000
    103     -32.9219      1.00000
    104     -32.9155      1.00000
    105     -32.9101      1.00000
    106     -32.9065      1.00000
    107     -32.8989      1.00000
    108     -32.8963      1.00000
    109     -32.8902      1.00000
    110     -32.8860      1.00000
    111     -32.8844      1.00000
    112     -32.8773      1.00000
    113     -32.8719      1.00000
    114     -32.8703      1.00000
    115     -32.8640      1.00000
    116     -32.8494      1.00000
    117     -32.8443      1.00000
    118     -32.8427      1.00000
    119     -32.8336      1.00000
    120     -32.8153      1.00000
    121     -32.7992      1.00000
    122     -32.7789      1.00000
    123     -32.7717      1.00000
    124     -32.7531      1.00000
    125     -32.7260      1.00000
    126     -32.7201      1.00000
    127     -32.7043      1.00000
    128     -32.7020      1.00000
    129     -32.6875      1.00000
    130     -32.6838      1.00000
    131     -32.6810      1.00000
    132     -32.6783      1.00000
    133     -32.6615      1.00000
    134     -32.6574      1.00000
    135     -32.6329      1.00000
    136     -32.6264      1.00000
    137     -32.6155      1.00000
    138     -32.5954      1.00000
    139     -32.5609      1.00000
    140     -32.5522      1.00000
    141     -26.5657      1.00000
    142     -17.1673      1.00000
    143     -16.8112      1.00000
    144     -16.8003      1.00000
    145     -16.7688      1.00000
    146     -16.6983      1.00000
    147     -16.5850      1.00000
    148     -16.5724      1.00000
    149     -16.5207      1.00000
    150     -16.4983      1.00000
    151     -16.4578      1.00000
    152     -16.4168      1.00000
    153     -16.2826      1.00000
    154     -16.2360      1.00000
    155     -16.2190      1.00000
    156     -16.1282      1.00000
    157     -16.1093      1.00000
    158     -16.0484      1.00000
    159     -15.9936      1.00000
    160     -15.9800      1.00000
    161     -15.9694      1.00000
    162     -15.9632      1.00000
    163     -15.9515      1.00000
    164     -15.9446      1.00000
    165     -15.9219      1.00000
    166     -15.9055      1.00000
    167     -15.8990      1.00000
    168     -15.8819      1.00000
    169     -15.8742      1.00000
    170     -15.8639      1.00000
    171     -15.8571      1.00000
    172     -15.8427      1.00000
    173     -15.8387      1.00000
    174     -15.8213      1.00000
    175     -15.8152      1.00000
    176     -15.7989      1.00000
    177     -15.7755      1.00000
    178     -15.7459      1.00000
    179     -15.6905      1.00000
    180     -15.6754      1.00000
    181     -15.6577      1.00000
    182     -15.6495      1.00000
    183     -15.6374      1.00000
    184     -15.6323      1.00000
    185     -15.6260      1.00000
    186     -15.5953      1.00000
    187     -15.5789      1.00000
    188     -15.5652      1.00000
    189     -15.5600      1.00000
    190     -15.5415      1.00000
    191     -15.5320      1.00000
    192     -15.5276      1.00000
    193     -15.5105      1.00000
    194     -15.5025      1.00000
    195     -15.4917      1.00000
    196     -15.4685      1.00000
    197     -15.4661      1.00000
    198     -15.4602      1.00000
    199     -15.4455      1.00000
    200     -15.4357      1.00000
    201     -15.4223      1.00000
    202     -15.4025      1.00000
    203     -15.3889      1.00000
    204     -15.3561      1.00000
    205     -15.3401      1.00000
    206     -15.3263      1.00000
    207     -15.2924      1.00000
    208     -15.1586      1.00000
    209     -15.0957      1.00000
    210     -15.0636      1.00000
    211     -15.0132      1.00000
    212     -13.3379      1.00000
    213      -6.4830      1.00000
    214      -6.1345      1.00000
    215      -4.3231      1.00000
    216      -3.0578      1.00000
    217      -3.0336      1.00000
    218      -3.0215      1.00000
    219      -2.9816      1.00000
    220      -2.9734      1.00000
    221      -2.9676      1.00000
    222      -2.9626      1.00000
    223      -2.9600      1.00000
    224      -2.9231      1.00000
    225      -2.9098      1.00000
    226      -2.8950      1.00000
    227      -2.8779      1.00000
    228      -2.8526      1.00000
    229      -2.8404      1.00000
    230      -2.8308      1.00000
    231      -2.7887      1.00000
    232      -2.7670      1.00000
    233      -2.7428      1.00000
    234      -2.7256      1.00000
    235      -2.6268      1.00000
    236      -2.5175      1.00000
    237      -2.4760      1.00000
    238      -2.4203      1.00000
    239      -2.3676      1.00000
    240      -2.3598      1.00000
    241      -2.3250      1.00000
    242      -2.3147      1.00000
    243      -2.2557      1.00000
    244      -2.1691      1.00000
    245      -2.1431      1.00000
    246      -2.1279      1.00000
    247      -2.0842      1.00000
    248      -1.9884      1.00000
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    250      -1.9699      1.00000
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    253      -1.9125      1.00000
    254      -1.9102      1.00000
    255      -1.9015      1.00000
    256      -1.8961      1.00000
    257      -1.8817      1.00000
    258      -1.8765      1.00000
    259      -1.8642      1.00000
    260      -1.8519      1.00000
    261      -1.8292      1.00000
    262      -1.8079      1.00000
    263      -1.7840      1.00000
    264      -1.7686      1.00000
    265      -1.7543      1.00000
    266      -1.7374      1.00000
    267      -1.7172      1.00000
    268      -1.7059      1.00000
    269      -1.7051      1.00000
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    271      -1.6528      1.00000
    272      -1.6488      1.00000
    273      -1.6317      1.00000
    274      -1.6105      1.00000
    275      -1.5783      1.00000
    276      -1.5772      1.00000
    277      -1.5622      1.00000
    278      -1.4687      1.00000
    279      -1.4507      1.00000
    280      -1.4265      1.00000
    281      -1.4115      1.00000
    282      -1.3622      1.00000
    283      -1.3570      1.00000
    284      -1.3290      1.00000
    285      -1.3057      1.00000
    286      -1.2880      1.00000
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    288      -1.2516      1.00000
    289      -1.2398      1.00000
    290      -1.2209      1.00000
    291      -1.2096      1.00000
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    293      -1.1927      1.00000
    294      -1.1767      1.00000
    295      -1.1613      1.00000
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    298      -1.1199      1.00000
    299      -1.1072      1.00000
    300      -1.0985      1.00000
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    555       9.8926      0.00000
    556       9.9038      0.00000
    557       9.9286      0.00000
    558       9.9614      0.00000
    559       9.9657      0.00000
    560      10.0102      0.00000
    561      10.0533      0.00000
    562      10.0733      0.00000
    563      10.0973      0.00000
    564      10.1343      0.00000
    565      10.1619      0.00000
    566      10.1914      0.00000
    567      10.2128      0.00000
    568      10.2249      0.00000
 Fermi energy:         2.4316161053

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5015      1.00000
      2     -58.4918      1.00000
      3     -58.4877      1.00000
      4     -58.4771      1.00000
      5     -58.4711      1.00000
      6     -58.4690      1.00000
      7     -58.4633      1.00000
      8     -58.4623      1.00000
      9     -58.4580      1.00000
     10     -58.4483      1.00000
     11     -58.4436      1.00000
     12     -58.4308      1.00000
     13     -58.4272      1.00000
     14     -58.4229      1.00000
     15     -58.4224      1.00000
     16     -58.4119      1.00000
     17     -58.4106      1.00000
     18     -58.4044      1.00000
     19     -58.4017      1.00000
     20     -58.3998      1.00000
     21     -58.3797      1.00000
     22     -58.3773      1.00000
     23     -58.3710      1.00000
     24     -58.3578      1.00000
     25     -58.3474      1.00000
     26     -58.3222      1.00000
     27     -58.2924      1.00000
     28     -58.1307      1.00000
     29     -58.1086      1.00000
     30     -58.1064      1.00000
     31     -58.1042      1.00000
     32     -58.0696      1.00000
     33     -58.0591      1.00000
     34     -58.0304      1.00000
     35     -58.0191      1.00000
     36     -33.3232      1.00000
     37     -33.3000      1.00000
     38     -33.2856      1.00000
     39     -33.2725      1.00000
     40     -33.2674      1.00000
     41     -33.2565      1.00000
     42     -33.2435      1.00000
     43     -33.2372      1.00000
     44     -33.2202      1.00000
     45     -33.2157      1.00000
     46     -33.2095      1.00000
     47     -33.2071      1.00000
     48     -33.2038      1.00000
     49     -33.1989      1.00000
     50     -33.1921      1.00000
     51     -33.1833      1.00000
     52     -33.1771      1.00000
     53     -33.1650      1.00000
     54     -33.1571      1.00000
     55     -33.1483      1.00000
     56     -33.1404      1.00000
     57     -33.1313      1.00000
     58     -33.1257      1.00000
     59     -33.1211      1.00000
     60     -33.1161      1.00000
     61     -33.1097      1.00000
     62     -33.1048      1.00000
     63     -33.0983      1.00000
     64     -33.0939      1.00000
     65     -33.0915      1.00000
     66     -33.0903      1.00000
     67     -33.0790      1.00000
     68     -33.0784      1.00000
     69     -33.0741      1.00000
     70     -33.0697      1.00000
     71     -33.0680      1.00000
     72     -33.0632      1.00000
     73     -33.0556      1.00000
     74     -33.0543      1.00000
     75     -33.0505      1.00000
     76     -33.0451      1.00000
     77     -33.0424      1.00000
     78     -33.0379      1.00000
     79     -33.0367      1.00000
     80     -33.0308      1.00000
     81     -33.0300      1.00000
     82     -33.0237      1.00000
     83     -33.0190      1.00000
     84     -33.0127      1.00000
     85     -33.0074      1.00000
     86     -33.0018      1.00000
     87     -32.9992      1.00000
     88     -32.9945      1.00000
     89     -32.9905      1.00000
     90     -32.9856      1.00000
     91     -32.9813      1.00000
     92     -32.9766      1.00000
     93     -32.9676      1.00000
     94     -32.9658      1.00000
     95     -32.9585      1.00000
     96     -32.9518      1.00000
     97     -32.9478      1.00000
     98     -32.9455      1.00000
     99     -32.9433      1.00000
    100     -32.9375      1.00000
    101     -32.9297      1.00000
    102     -32.9275      1.00000
    103     -32.9220      1.00000
    104     -32.9154      1.00000
    105     -32.9101      1.00000
    106     -32.9066      1.00000
    107     -32.8988      1.00000
    108     -32.8963      1.00000
    109     -32.8899      1.00000
    110     -32.8860      1.00000
    111     -32.8842      1.00000
    112     -32.8772      1.00000
    113     -32.8720      1.00000
    114     -32.8703      1.00000
    115     -32.8633      1.00000
    116     -32.8500      1.00000
    117     -32.8443      1.00000
    118     -32.8427      1.00000
    119     -32.8337      1.00000
    120     -32.8170      1.00000
    121     -32.7991      1.00000
    122     -32.7794      1.00000
    123     -32.7701      1.00000
    124     -32.7522      1.00000
    125     -32.7268      1.00000
    126     -32.7204      1.00000
    127     -32.7037      1.00000
    128     -32.7010      1.00000
    129     -32.6871      1.00000
    130     -32.6839      1.00000
    131     -32.6809      1.00000
    132     -32.6786      1.00000
    133     -32.6616      1.00000
    134     -32.6574      1.00000
    135     -32.6344      1.00000
    136     -32.6251      1.00000
    137     -32.6148      1.00000
    138     -32.5964      1.00000
    139     -32.5621      1.00000
    140     -32.5518      1.00000
    141     -26.5663      1.00000
    142     -17.1671      1.00000
    143     -16.8110      1.00000
    144     -16.8004      1.00000
    145     -16.7689      1.00000
    146     -16.6979      1.00000
    147     -16.5844      1.00000
    148     -16.5724      1.00000
    149     -16.5208      1.00000
    150     -16.4985      1.00000
    151     -16.4579      1.00000
    152     -16.4160      1.00000
    153     -16.2825      1.00000
    154     -16.2353      1.00000
    155     -16.2194      1.00000
    156     -16.1283      1.00000
    157     -16.1095      1.00000
    158     -16.0484      1.00000
    159     -15.9921      1.00000
    160     -15.9805      1.00000
    161     -15.9698      1.00000
    162     -15.9618      1.00000
    163     -15.9509      1.00000
    164     -15.9452      1.00000
    165     -15.9219      1.00000
    166     -15.9054      1.00000
    167     -15.8991      1.00000
    168     -15.8827      1.00000
    169     -15.8734      1.00000
    170     -15.8648      1.00000
    171     -15.8575      1.00000
    172     -15.8423      1.00000
    173     -15.8390      1.00000
    174     -15.8213      1.00000
    175     -15.8154      1.00000
    176     -15.7978      1.00000
    177     -15.7757      1.00000
    178     -15.7456      1.00000
    179     -15.6906      1.00000
    180     -15.6754      1.00000
    181     -15.6574      1.00000
    182     -15.6495      1.00000
    183     -15.6368      1.00000
    184     -15.6322      1.00000
    185     -15.6262      1.00000
    186     -15.5956      1.00000
    187     -15.5789      1.00000
    188     -15.5637      1.00000
    189     -15.5605      1.00000
    190     -15.5416      1.00000
    191     -15.5322      1.00000
    192     -15.5275      1.00000
    193     -15.5104      1.00000
    194     -15.5021      1.00000
    195     -15.4919      1.00000
    196     -15.4682      1.00000
    197     -15.4660      1.00000
    198     -15.4604      1.00000
    199     -15.4453      1.00000
    200     -15.4351      1.00000
    201     -15.4226      1.00000
    202     -15.4010      1.00000
    203     -15.3891      1.00000
    204     -15.3564      1.00000
    205     -15.3402      1.00000
    206     -15.3248      1.00000
    207     -15.2911      1.00000
    208     -15.1540      1.00000
    209     -15.0948      1.00000
    210     -15.0573      1.00000
    211     -15.0290      1.00000
    212     -13.3388      1.00000
    213      -6.4770      1.00000
    214      -6.1475      1.00000
    215      -4.3210      1.00000
    216      -3.0569      1.00000
    217      -3.0338      1.00000
    218      -3.0213      1.00000
    219      -2.9821      1.00000
    220      -2.9742      1.00000
    221      -2.9676      1.00000
    222      -2.9626      1.00000
    223      -2.9599      1.00000
    224      -2.9233      1.00000
    225      -2.9097      1.00000
    226      -2.8950      1.00000
    227      -2.8784      1.00000
    228      -2.8528      1.00000
    229      -2.8401      1.00000
    230      -2.8307      1.00000
    231      -2.7885      1.00000
    232      -2.7670      1.00000
    233      -2.7430      1.00000
    234      -2.7260      1.00000
    235      -2.6270      1.00000
    236      -2.5191      1.00000
    237      -2.4751      1.00000
    238      -2.4201      1.00000
    239      -2.3664      1.00000
    240      -2.3600      1.00000
    241      -2.3245      1.00000
    242      -2.3150      1.00000
    243      -2.2551      1.00000
    244      -2.1710      1.00000
    245      -2.1415      1.00000
    246      -2.1255      1.00000
    247      -2.0857      1.00000
    248      -1.9884      1.00000
    249      -1.9796      1.00000
    250      -1.9697      1.00000
    251      -1.9324      1.00000
    252      -1.9212      1.00000
    253      -1.9126      1.00000
    254      -1.9091      1.00000
    255      -1.8993      1.00000
    256      -1.8961      1.00000
    257      -1.8817      1.00000
    258      -1.8771      1.00000
    259      -1.8643      1.00000
    260      -1.8517      1.00000
    261      -1.8287      1.00000
    262      -1.8078      1.00000
    263      -1.7839      1.00000
    264      -1.7679      1.00000
    265      -1.7541      1.00000
    266      -1.7371      1.00000
    267      -1.7171      1.00000
    268      -1.7059      1.00000
    269      -1.7054      1.00000
    270      -1.6601      1.00000
    271      -1.6510      1.00000
    272      -1.6473      1.00000
    273      -1.6331      1.00000
    274      -1.6109      1.00000
    275      -1.5795      1.00000
    276      -1.5778      1.00000
    277      -1.5625      1.00000
    278      -1.4691      1.00000
    279      -1.4505      1.00000
    280      -1.4260      1.00000
    281      -1.4093      1.00000
    282      -1.3626      1.00000
    283      -1.3567      1.00000
    284      -1.3297      1.00000
    285      -1.3073      1.00000
    286      -1.2875      1.00000
    287      -1.2726      1.00000
    288      -1.2517      1.00000
    289      -1.2387      1.00000
    290      -1.2204      1.00000
    291      -1.2120      1.00000
    292      -1.2084      1.00000
    293      -1.1932      1.00000
    294      -1.1776      1.00000
    295      -1.1617      1.00000
    296      -1.1381      1.00000
    297      -1.1239      1.00000
    298      -1.1204      1.00000
    299      -1.1066      1.00000
    300      -1.0975      1.00000
    301      -1.0841      1.00000
    302      -1.0726      1.00000
    303      -1.0705      1.00000
    304      -1.0510      1.00000
    305      -1.0345      1.00000
    306      -1.0198      1.00000
    307      -1.0196      1.00000
    308      -0.9990      1.00000
    309      -0.9724      1.00000
    310      -0.9636      1.00000
    311      -0.9553      1.00000
    312      -0.9480      1.00000
    313      -0.9464      1.00000
    314      -0.9216      1.00000
    315      -0.9008      1.00000
    316      -0.8852      1.00000
    317      -0.8393      1.00000
    318      -0.8043      1.00000
    319      -0.7925      1.00000
    320      -0.7591      1.00000
    321      -0.7241      1.00000
    322      -0.7140      1.00000
    323      -0.6290      1.00000
    324      -0.5825      1.00000
    325      -0.5311      1.00000
    326      -0.5152      1.00000
    327      -0.4929      1.00000
    328      -0.3517      1.00000
    329      -0.2745      1.00000
    330      -0.2244      1.00000
    331      -0.2069      1.00000
    332      -0.2011      1.00000
    333      -0.1675      1.00000
    334      -0.1419      1.00000
    335      -0.1239      1.00000
    336      -0.1088      1.00000
    337      -0.1035      1.00000
    338      -0.0755      1.00000
    339      -0.0660      1.00000
    340      -0.0553      1.00000
    341      -0.0428      1.00000
    342      -0.0356      1.00000
    343      -0.0284      1.00000
    344      -0.0091      1.00000
    345       0.0660      1.00000
    346       0.0781      1.00000
    347       0.1245      1.00000
    348       0.1657      1.00000
    349       0.1702      1.00000
    350       0.2967      1.00000
    351       0.3518      1.00000
    352       0.3565      1.00000
    353       0.3814      1.00000
    354       0.4063      1.00000
    355       0.4166      1.00000
    356       0.4457      1.00000
    357       0.4696      1.00000
    358       0.4889      1.00000
    359       0.4954      1.00000
    360       0.5300      1.00000
    361       0.5484      1.00000
    362       0.5701      1.00000
    363       0.5975      1.00000
    364       0.6121      1.00000
    365       0.6570      1.00000
    366       0.6685      1.00000
    367       0.6946      1.00000
    368       0.7161      1.00000
    369       0.7301      1.00000
    370       0.7555      1.00000
    371       0.7698      1.00000
    372       0.7943      1.00000
    373       0.8313      1.00000
    374       0.8471      1.00000
    375       0.9189      1.00000
    376       0.9431      1.00000
    377       0.9684      1.00000
    378       1.0270      1.00000
    379       1.0767      1.00000
    380       1.0840      1.00000
    381       1.0920      1.00000
    382       1.1181      1.00000
    383       1.1612      1.00000
    384       1.1841      1.00000
    385       1.1964      1.00000
    386       1.2100      1.00000
    387       1.2340      1.00000
    388       1.2653      1.00000
    389       1.2886      1.00000
    390       1.2944      1.00000
    391       1.3159      1.00000
    392       1.3236      1.00000
    393       1.3595      1.00000
    394       1.3744      1.00000
    395       1.3781      1.00000
    396       1.3896      1.00000
    397       1.3945      1.00000
    398       1.4065      1.00000
    399       1.4153      1.00000
    400       1.4281      1.00000
    401       1.4377      1.00000
    402       1.4439      1.00000
    403       1.4570      1.00000
    404       1.4922      1.00000
    405       1.5125      1.00000
    406       1.5428      1.00000
    407       1.5699      1.00000
    408       1.6060      1.00000
    409       1.6344      1.00000
    410       1.6599      1.00000
    411       1.6737      1.00000
    412       1.6957      1.00000
    413       1.7794      1.00000
    414       1.8649      1.00000
    415       1.9197      1.00000
    416       1.9470      1.00000
    417       1.9605      1.00000
    418       1.9774      1.00000
    419       1.9862      1.00000
    420       2.0021      1.00000
    421       2.0174      1.00000
    422       2.0296      1.00000
    423       2.0893      1.00000
    424       2.1282      1.00000
    425       2.1599      1.00000
    426       2.1686      1.00000
    427       4.9757      0.00000
    428       6.0114      0.00000
    429       6.3523      0.00000
    430       6.4593      0.00000
    431       6.7501      0.00000
    432       6.8803      0.00000
    433       6.9030      0.00000
    434       6.9217      0.00000
    435       6.9489      0.00000
    436       6.9535      0.00000
    437       6.9681      0.00000
    438       6.9736      0.00000
    439       6.9874      0.00000
    440       7.0506      0.00000
    441       7.0791      0.00000
    442       7.0868      0.00000
    443       7.0937      0.00000
    444       7.1060      0.00000
    445       7.1141      0.00000
    446       7.1265      0.00000
    447       7.1333      0.00000
    448       7.1412      0.00000
    449       7.1481      0.00000
    450       7.1710      0.00000
    451       7.1867      0.00000
    452       7.1885      0.00000
    453       7.2088      0.00000
    454       7.2263      0.00000
    455       7.2531      0.00000
    456       7.2629      0.00000
    457       7.2664      0.00000
    458       7.2751      0.00000
    459       7.2960      0.00000
    460       7.3054      0.00000
    461       7.3212      0.00000
    462       7.3466      0.00000
    463       7.3615      0.00000
    464       7.3812      0.00000
    465       7.4009      0.00000
    466       7.4254      0.00000
    467       7.4345      0.00000
    468       7.4410      0.00000
    469       7.4518      0.00000
    470       7.4760      0.00000
    471       7.4885      0.00000
    472       7.5090      0.00000
    473       7.5161      0.00000
    474       7.5319      0.00000
    475       7.5554      0.00000
    476       7.5606      0.00000
    477       7.5837      0.00000
    478       7.5975      0.00000
    479       7.5997      0.00000
    480       7.6109      0.00000
    481       7.6178      0.00000
    482       7.6322      0.00000
    483       7.6560      0.00000
    484       7.6862      0.00000
    485       7.6937      0.00000
    486       7.7171      0.00000
    487       7.7319      0.00000
    488       7.7639      0.00000
    489       7.7820      0.00000
    490       7.8571      0.00000
    491       7.8691      0.00000
    492       7.8766      0.00000
    493       7.8844      0.00000
    494       7.8962      0.00000
    495       7.9114      0.00000
    496       7.9402      0.00000
    497       7.9487      0.00000
    498       7.9626      0.00000
    499       7.9722      0.00000
    500       7.9912      0.00000
    501       8.0082      0.00000
    502       8.0307      0.00000
    503       8.0527      0.00000
    504       8.0914      0.00000
    505       8.1596      0.00000
    506       8.2270      0.00000
    507       8.2699      0.00000
    508       8.2860      0.00000
    509       8.2958      0.00000
    510       8.3205      0.00000
    511       8.3459      0.00000
    512       8.3654      0.00000
    513       8.3789      0.00000
    514       8.3939      0.00000
    515       8.4004      0.00000
    516       8.4215      0.00000
    517       8.4476      0.00000
    518       8.4551      0.00000
    519       8.4802      0.00000
    520       8.4997      0.00000
    521       8.5657      0.00000
    522       8.5951      0.00000
    523       8.5995      0.00000
    524       8.6408      0.00000
    525       8.6533      0.00000
    526       8.7254      0.00000
    527       8.8193      0.00000
    528       8.8286      0.00000
    529       8.8699      0.00000
    530       8.8931      0.00000
    531       8.9329      0.00000
    532       8.9522      0.00000
    533       9.0105      0.00000
    534       9.0169      0.00000
    535       9.0451      0.00000
    536       9.1083      0.00000
    537       9.1491      0.00000
    538       9.1828      0.00000
    539       9.1866      0.00000
    540       9.2175      0.00000
    541       9.2309      0.00000
    542       9.2644      0.00000
    543       9.2840      0.00000
    544       9.3632      0.00000
    545       9.3660      0.00000
    546       9.4991      0.00000
    547       9.5339      0.00000
    548       9.6755      0.00000
    549       9.7027      0.00000
    550       9.7662      0.00000
    551       9.8027      0.00000
    552       9.8199      0.00000
    553       9.8391      0.00000
    554       9.8749      0.00000
    555       9.8907      0.00000
    556       9.9093      0.00000
    557       9.9277      0.00000
    558       9.9608      0.00000
    559       9.9649      0.00000
    560      10.0100      0.00000
    561      10.0537      0.00000
    562      10.0734      0.00000
    563      10.0976      0.00000
    564      10.1317      0.00000
    565      10.1639      0.00000
    566      10.1911      0.00000
    567      10.2104      0.00000
    568      10.2270      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.824 -19.155   0.023   0.010  -0.001  -0.030  -0.011   0.000
-19.155   7.125   0.014   0.004   0.000   0.002   0.001  -0.000
  0.023   0.014 -23.117   0.042  -0.003   7.517  -0.030   0.002
  0.010   0.004   0.042 -23.165  -0.004  -0.030   7.552   0.003
 -0.001   0.000  -0.003  -0.004 -23.169   0.002   0.003   7.556
 -0.030   0.002   7.517  -0.030   0.002   6.408   0.013  -0.001
 -0.011   0.001  -0.030   7.552   0.003   0.013   6.391  -0.001
  0.000  -0.000   0.002   0.003   7.556  -0.001  -0.001   6.386
 -0.002  -0.001  -0.001  -0.000   0.015   0.001  -0.000  -0.013
  0.020   0.018   0.027   0.020  -0.000  -0.012  -0.016  -0.000
 -0.004  -0.007  -0.021   0.004  -0.000   0.012  -0.004  -0.000
 -0.002  -0.001  -0.000  -0.000  -0.001  -0.000   0.000  -0.004
 -0.014  -0.009  -0.043  -0.014   0.001   0.024   0.004  -0.001
 -0.002  -0.001  -0.001  -0.000   0.018   0.001  -0.000  -0.016
  0.025   0.022   0.033   0.025  -0.000  -0.015  -0.020  -0.000
 -0.005  -0.009  -0.026   0.004  -0.000   0.015  -0.005   0.000
 -0.003  -0.001  -0.000  -0.000  -0.001  -0.000   0.000  -0.004
 -0.017  -0.011  -0.052  -0.017   0.001   0.030   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.824 -19.154   0.024   0.010  -0.000  -0.030  -0.011   0.000
-19.154   7.124   0.014   0.004   0.000   0.002   0.001  -0.000
  0.024   0.014 -23.115   0.042  -0.003   7.516  -0.030   0.002
  0.010   0.004   0.042 -23.164  -0.004  -0.030   7.551   0.002
 -0.000   0.000  -0.003  -0.004 -23.168   0.002   0.002   7.555
 -0.030   0.002   7.516  -0.030   0.002   6.409   0.013  -0.001
 -0.011   0.001  -0.030   7.551   0.002   0.013   6.391  -0.001
  0.000  -0.000   0.002   0.002   7.555  -0.001  -0.001   6.387
 -0.001  -0.001  -0.001  -0.000   0.015   0.000  -0.000  -0.013
  0.020   0.018   0.028   0.020  -0.000  -0.013  -0.016  -0.000
 -0.004  -0.007  -0.022   0.003  -0.000   0.012  -0.004   0.000
 -0.002  -0.001  -0.000  -0.000  -0.001  -0.000   0.000  -0.004
 -0.014  -0.009  -0.043  -0.014   0.001   0.025   0.004  -0.000
 -0.002  -0.001  -0.001  -0.000   0.018   0.000  -0.000  -0.016
  0.025   0.022   0.034   0.025  -0.000  -0.015  -0.020  -0.000
 -0.005  -0.009  -0.027   0.004  -0.000   0.015  -0.005   0.000
 -0.003  -0.001  -0.000  -0.000  -0.001  -0.000   0.000  -0.004
 -0.017  -0.011  -0.053  -0.017   0.001   0.030   0.006  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.015  -0.002  -0.033   0.002  -0.034   0.014
 -0.135   1.557  -0.005  -0.002   0.000  -0.118  -0.012  -0.005  -0.032   0.523  -0.292  -0.022  -0.337   0.022  -0.327   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.003  -0.081   0.043   0.001   0.096  -0.002   0.071  -0.036
  0.000  -0.002   0.000   1.963   0.000   0.003  -0.081  -0.000   0.001  -0.000   0.016   0.000   0.062  -0.001  -0.002  -0.015
  0.000   0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.021   0.001   0.001   0.047  -0.005  -0.020  -0.001  -0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.008  -0.449   0.212   0.006   0.468  -0.005   0.287  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.191  -0.001   0.004  -0.038   0.052  -0.001   0.301  -0.003   0.023  -0.031
  0.000  -0.005  -0.000  -0.000  -0.082  -0.002  -0.001   0.205   0.058   0.006   0.009   0.314  -0.027  -0.044  -0.003  -0.006
 -0.002  -0.032   0.003   0.001   0.021   0.008   0.004   0.058   3.162  -0.037   0.068   0.629   0.125  -1.887   0.020  -0.047
  0.038   0.523  -0.081  -0.000   0.001  -0.449  -0.038   0.006  -0.037   4.261  -0.655  -0.024  -1.340   0.020  -2.648   0.412
 -0.015  -0.292   0.043   0.016   0.001   0.212   0.052   0.009   0.068  -0.655   8.427   0.038   0.586  -0.047   0.408  -5.479
 -0.002  -0.022   0.001   0.000   0.047   0.006  -0.001   0.314   0.629  -0.024   0.038   3.232  -0.055  -0.402   0.015  -0.025
 -0.033  -0.337   0.096   0.062  -0.005   0.468   0.301  -0.027   0.125  -1.340   0.586  -0.055  10.319  -0.087   0.873  -0.406
  0.002   0.022  -0.002  -0.001  -0.020  -0.005  -0.003  -0.044  -1.887   0.020  -0.047  -0.402  -0.087   1.131  -0.012   0.033
 -0.034  -0.327   0.071  -0.002  -0.001   0.287   0.023  -0.003   0.020  -2.648   0.408   0.015   0.873  -0.012   1.672  -0.269
  0.014   0.193  -0.036  -0.015  -0.001  -0.132  -0.031  -0.006  -0.047   0.412  -5.479  -0.025  -0.406   0.033  -0.269   3.605
  0.002   0.014  -0.001  -0.000  -0.045  -0.004   0.001  -0.209  -0.404   0.015  -0.024  -2.050   0.038   0.262  -0.009   0.016
  0.028   0.214  -0.081  -0.055   0.005  -0.297  -0.207   0.017  -0.086   0.870  -0.408   0.038  -6.832   0.060  -0.585   0.288
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.003  -0.002   0.001  -0.003  -0.001  -0.001   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.004  -0.002   0.001  -0.005  -0.001  -0.002   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.002  -0.002  -0.000  -0.000   0.001   0.001   0.001   0.001
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.001  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.314   1.691  10.236
    2        2.254   6.324   1.788  10.367
    3        2.255   6.327   1.792  10.374
    4        2.228   6.316   1.611  10.155
    5        2.229   6.317   1.613  10.159
    6        2.233   6.319   1.698  10.250
    7        2.230   6.320   1.620  10.170
    8        2.229   6.318   1.614  10.161
    9        2.250   6.324   1.763  10.337
   10        2.235   6.313   1.675  10.223
   11        2.230   6.303   1.669  10.201
   12        2.229   6.318   1.623  10.170
   13        2.232   6.325   1.627  10.184
   14        2.229   6.318   1.619  10.167
   15        2.228   6.314   1.619  10.160
   16        2.228   6.316   1.613  10.158
   17        2.230   6.319   1.620  10.169
   18        2.234   6.334   1.656  10.223
   19        2.233   6.329   1.649  10.211
   20        2.232   6.324   1.628  10.183
   21        2.234   6.328   1.636  10.198
   22        2.228   6.316   1.621  10.166
   23        2.229   6.317   1.616  10.162
   24        2.233   6.327   1.644  10.204
   25        2.230   6.320   1.615  10.165
   26        2.229   6.318   1.625  10.171
   27        2.252   6.327   1.771  10.350
   28        2.230   6.318   1.624  10.172
   29        2.230   6.321   1.626  10.178
   30        2.231   6.301   1.675  10.206
   31        2.230   6.318   1.618  10.166
   32        2.229   6.317   1.618  10.163
   33        2.234   6.314   1.672  10.221
   34        2.230   6.320   1.622  10.172
   35        2.230   6.320   1.619  10.170
   36        1.588   3.533   0.000   5.120
   37        1.579   3.525   0.000   5.104
   38        1.575   3.528   0.000   5.103
   39        1.576   3.556   0.000   5.132
   40        1.576   3.548   0.000   5.123
   41        1.577   3.551   0.000   5.128
   42        1.575   3.549   0.000   5.124
   43        1.576   3.552   0.000   5.128
   44        1.577   3.552   0.000   5.129
   45        1.617   3.349   0.000   4.966
   46        1.596   3.496   0.000   5.093
   47        1.583   3.559   0.000   5.142
   48        1.574   3.546   0.000   5.121
   49        1.575   3.552   0.000   5.126
   50        1.576   3.550   0.000   5.125
   51        1.577   3.555   0.000   5.132
   52        1.575   3.551   0.000   5.127
   53        1.576   3.548   0.000   5.124
   54        1.588   3.532   0.000   5.120
   55        1.575   3.550   0.000   5.125
   56        1.576   3.552   0.000   5.128
   57        1.575   3.523   0.000   5.098
   58        1.577   3.551   0.000   5.128
   59        1.577   3.550   0.000   5.126
   60        1.580   3.532   0.000   5.112
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.335   0.000   4.955
   64        1.576   3.552   0.000   5.128
   65        1.575   3.550   0.000   5.125
   66        1.583   3.566   0.000   5.150
   67        1.575   3.545   0.000   5.121
   68        1.576   3.549   0.000   5.124
   69        1.596   3.495   0.000   5.091
   70        1.576   3.554   0.000   5.131
   71        1.574   3.546   0.000   5.120
   72        1.577   3.553   0.000   5.130
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.545   0.000   5.121
   76        1.576   3.550   0.000   5.125
   77        1.577   3.552   0.000   5.128
   78        1.577   3.555   0.000   5.132
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.125
   81        1.580   3.550   0.000   5.130
   82        1.577   3.559   0.000   5.136
   83        1.579   3.566   0.000   5.145
   84        1.576   3.550   0.000   5.126
   85        1.576   3.555   0.000   5.131
   86        1.576   3.550   0.000   5.126
   87        1.577   3.547   0.000   5.124
   88        1.577   3.551   0.000   5.128
   89        1.577   3.551   0.000   5.128
   90        1.578   3.554   0.000   5.131
   91        1.577   3.556   0.000   5.133
   92        1.576   3.548   0.000   5.124
   93        1.575   3.550   0.000   5.125
   94        1.575   3.543   0.000   5.118
   95        1.576   3.551   0.000   5.127
   96        1.577   3.552   0.000   5.129
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.545   0.000   5.125
  100        1.577   3.546   0.000   5.122
  101        1.576   3.553   0.000   5.129
  102        1.578   3.561   0.000   5.139
  103        1.578   3.554   0.000   5.132
  104        1.576   3.550   0.000   5.126
  105        1.578   3.565   0.000   5.143
  106        1.576   3.548   0.000   5.124
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.819 476.231  57.789 725.840



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.012   0.000   0.013
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000   0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.014   0.000   0.015
   46        0.001   0.010   0.000   0.011
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.017   0.000  -0.017
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.014   0.000  -0.015
   64       -0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.003
 
    CHARGE:  cpu time    0.1239: real time    0.1244
    FORLOC:  cpu time    0.0334: real time    0.0334
    FORHF :  cpu time  111.6083: real time  112.7132
    FORNL :  cpu time    0.7896: real time    0.7933
    STRESS:  cpu time    2.4031: real time    2.4041
    FORCOR:  cpu time    0.3448: real time    6.0442
    FORHAR:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21539.21480-21406.61652-14996.68647   183.42126   346.18874   394.24688
  Hartree  7246.91799  7314.02552 11497.96997    72.68514   206.06749   241.53582
  E(xc)   -3310.91991 -3310.73326 -3309.76493     0.34125     0.29905     0.31668
  Local       4.36439  -187.73329-10729.63280  -233.70104  -541.20941  -626.15795
  n-local -1038.56700 -1038.88948 -1035.41985    -2.19286    -2.88423    -3.23516
  augment  2307.27801  2306.90227  2302.21896    -1.37901     0.24081     0.55083
  Kinetic 15837.81377 15832.24948 15785.14440   -18.55102    -6.67254    -4.09606
  Fock    -2681.31843 -2681.58734 -2680.78998    -0.52514    -1.24863    -1.38222
  -------------------------------------------------------------------------------------
  Total      -4.40275    -3.13939     2.28253     0.09858     0.78127     1.77881
  in kB      -5.74510    -4.09656     2.97845     0.12864     1.01947     2.32115
  external pressure =       -2.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.171E+02 0.901E+02 -.835E+00   0.170E+02 -.907E+02 0.127E+01   -.420E-01 -.270E+01 -.562E+00   -.118E-01 0.143E-01 0.518E-02
   0.174E+02 -.199E+03 0.139E+02   -.176E+02 0.196E+03 -.151E+02   -.453E-01 -.207E+01 -.157E+01   -.105E-01 -.178E-01 0.284E-02
   0.191E+03 -.213E+01 -.215E+02   -.189E+03 0.233E+01 0.232E+02   0.196E+01 0.303E+00 0.154E+01   0.791E-02 0.542E-02 -.815E-03
   0.262E+02 0.531E+02 0.972E+01   -.262E+02 -.531E+02 -.946E+01   0.698E-02 0.200E+00 0.221E+00   0.102E-02 0.544E-02 0.405E-02
   0.461E+02 -.555E+02 -.212E+01   -.457E+02 0.553E+02 0.194E+01   0.418E+00 -.244E+00 0.150E-02   0.192E-02 -.110E-01 -.287E-02
   -.851E+02 0.332E+01 0.496E+01   0.860E+02 -.323E+01 -.533E+01   0.256E+01 -.158E+00 0.483E+00   0.546E-02 0.403E-02 -.152E-03
   -.124E+02 0.188E+02 0.114E+01   0.126E+02 -.192E+02 -.137E+01   0.320E+00 -.300E+00 0.458E-01   0.104E-01 0.450E-02 0.142E-02
   -.563E+02 -.321E+02 -.737E+01   0.561E+02 0.321E+02 0.744E+01   0.668E-01 -.511E-01 -.205E+00   0.760E-02 -.819E-02 -.135E-02
   0.113E+02 0.765E+01 -.288E+03   -.118E+02 -.680E+01 0.286E+03   -.385E+00 0.147E+01 -.164E+01   -.668E-02 -.843E-02 0.217E-02
   -.204E+01 0.743E+02 -.145E+03   0.181E+01 -.762E+02 0.146E+03   -.153E+00 -.173E+01 0.119E+01   -.125E-01 0.126E-01 -.297E-02
   -.399E+01 -.959E+02 -.487E+02   0.381E+01 0.930E+02 0.477E+02   -.164E+00 -.225E+01 -.258E+00   -.566E-02 -.280E-02 0.478E-02
   0.489E+02 -.259E+02 -.426E+02   -.487E+02 0.259E+02 0.431E+02   -.145E+00 0.179E+00 0.191E+00   0.631E-02 -.788E-02 0.159E-02
   0.385E+02 0.228E+02 -.629E+02   -.387E+02 -.229E+02 0.627E+02   -.367E+00 -.122E+00 -.294E+00   0.260E-02 0.121E-01 -.288E-02
   0.232E+02 0.477E+00 -.206E+02   -.232E+02 -.500E+00 0.206E+02   0.904E-01 -.547E-02 -.939E-03   0.909E-03 -.126E-02 -.580E-02
   -.543E+02 -.261E+02 -.302E+02   0.540E+02 0.262E+02 0.306E+02   -.171E+00 -.559E-01 0.430E+00   0.294E-02 -.302E-02 0.194E-02
   -.176E+02 0.232E+02 -.400E+02   0.179E+02 -.233E+02 0.398E+02   0.171E+00 -.197E+00 -.266E+00   0.788E-02 0.986E-02 -.273E-02
   -.254E+02 -.339E+01 -.121E+02   0.254E+02 0.318E+01 0.122E+02   0.865E-01 -.142E+00 0.892E-01   0.835E-02 -.890E-02 -.383E-03
   0.213E+02 -.212E+02 -.217E+01   -.204E+02 0.206E+02 0.228E+01   0.637E+00 -.492E+00 -.155E+00   -.425E-02 -.470E-02 0.156E-02
   0.686E+01 0.196E+02 0.691E+01   -.757E+01 -.187E+02 -.642E+01   -.614E+00 0.649E+00 0.147E+00   -.117E-01 0.122E-01 -.501E-02
   0.265E+02 0.921E+01 -.168E+01   -.263E+02 -.914E+01 0.171E+01   0.159E+00 0.964E-01 0.125E+00   -.490E-02 -.886E-02 -.276E-02
   0.126E+02 -.220E+02 0.188E+01   -.128E+02 0.220E+02 -.189E+01   0.262E+00 -.908E-01 -.189E+00   0.914E-02 -.450E-02 0.601E-03
   0.164E+01 0.270E+02 0.200E+02   -.167E+01 -.269E+02 -.198E+02   -.839E-01 0.217E+00 0.315E+00   0.120E-01 0.743E-02 -.364E-03
   -.585E+00 -.564E+01 0.236E+01   0.559E+00 0.556E+01 -.232E+01   0.441E-01 -.128E+00 0.887E-01   0.661E-02 -.793E-02 0.337E-02
   -.194E+02 -.246E+01 -.804E+01   0.184E+02 0.317E+01 0.748E+01   -.549E+00 0.738E+00 -.249E+00   -.209E-02 0.202E-02 -.167E-02
   -.121E+01 0.282E+01 -.369E+01   0.164E+01 -.325E+01 0.391E+01   0.353E+00 -.309E+00 -.120E+00   -.101E-03 0.129E-01 -.552E-02
   -.248E+02 -.902E+01 -.178E+02   0.245E+02 0.905E+01 0.177E+02   -.106E+00 -.842E-01 -.182E+00   -.498E-03 -.146E-01 -.229E-02
   -.750E+01 -.808E+01 0.302E+03   0.680E+01 0.867E+01 -.299E+03   -.147E+01 0.351E+00 0.162E+01   -.114E-01 0.109E-01 -.132E-03
   0.207E+02 0.571E+02 0.267E+02   -.208E+02 -.569E+02 -.272E+02   0.532E-01 0.151E+00 -.465E+00   -.131E-01 0.637E-02 0.240E-02
   0.269E+02 -.466E+02 0.427E+02   -.270E+02 0.464E+02 -.430E+02   0.620E-01 0.331E-01 -.324E+00   -.905E-02 -.160E-01 -.292E-02
   0.124E+03 0.844E+01 0.457E+02   -.121E+03 -.805E+01 -.447E+02   0.244E+01 0.293E+00 0.152E+00   0.728E-02 0.940E-02 0.379E-02
   0.793E-01 0.241E+02 0.157E+02   -.256E+00 -.243E+02 -.159E+02   0.222E+00 -.184E-01 -.201E-01   0.884E-02 0.263E-02 0.132E-02
   0.232E+01 -.277E+02 0.241E+02   -.228E+01 0.275E+02 -.243E+02   0.230E+00 -.163E+00 0.141E+00   0.996E-02 -.818E-02 0.165E-02
   -.798E+02 -.854E+01 0.140E+03   0.818E+02 0.834E+01 -.141E+03   0.166E+01 -.176E-01 -.128E+01   -.225E-02 0.112E-01 -.485E-03
   -.257E+02 0.282E+02 0.337E+02   0.260E+02 -.282E+02 -.338E+02   0.261E+00 0.166E-02 0.120E+00   0.383E-02 0.240E-02 0.383E-02
   -.363E+02 -.427E+02 0.656E+02   0.364E+02 0.428E+02 -.655E+02   0.842E-01 0.168E+00 0.440E+00   0.849E-03 -.136E-01 -.831E-02
   0.179E+02 0.121E+02 -.131E+03   -.190E+02 -.116E+02 0.135E+03   0.103E+01 -.590E+00 -.383E+01   -.919E-02 0.171E-02 -.412E-02
   -.548E+01 0.911E+02 0.764E+02   0.602E+01 -.998E+02 -.837E+02   -.534E+00 0.768E+01 0.649E+01   -.291E-02 0.677E-02 0.761E-03
   0.173E-01 -.422E+02 0.685E+02   0.104E+01 0.404E+02 -.768E+02   -.103E+01 0.170E+01 0.724E+01   0.615E-03 -.117E-01 -.830E-03
   0.435E+02 0.138E+00 0.611E+02   -.441E+02 -.869E-01 -.686E+02   0.522E+00 -.180E+00 0.658E+01   0.353E-02 0.590E-02 0.275E-02
   0.196E+02 0.158E+02 0.807E+02   -.201E+02 -.161E+02 -.876E+02   0.501E+00 0.374E+00 0.626E+01   -.295E-02 0.128E-02 -.557E-02
   0.194E+02 -.181E+02 0.881E+02   -.195E+02 0.186E+02 -.955E+02   0.184E+00 -.381E+00 0.638E+01   -.200E-02 -.427E-02 -.784E-03
   -.297E+02 0.634E+01 0.739E+02   0.294E+02 -.660E+01 -.811E+02   0.257E+00 0.810E-01 0.623E+01   -.383E-02 0.510E-02 -.301E-02
   -.752E+01 0.189E+02 0.890E+02   0.721E+01 -.198E+02 -.959E+02   0.290E+00 0.817E+00 0.592E+01   0.177E-02 0.106E-02 0.725E-03
   -.961E+01 -.124E+02 0.956E+02   0.854E+01 0.123E+02 -.104E+03   0.992E+00 0.181E+00 0.692E+01   -.209E-02 -.757E-02 0.153E-02
   0.162E+03 0.894E+02 -.884E+01   -.199E+03 -.128E+03 0.708E+00   0.317E+02 0.340E+02 0.720E+01   -.424E-02 -.277E-02 -.263E-02
   -.212E+02 0.273E+03 -.176E+03   0.216E+02 -.292E+03 0.189E+03   -.284E+00 0.166E+02 -.110E+02   -.102E-01 0.572E-02 0.601E-02
   0.586E+01 0.567E+02 -.754E+02   -.662E+01 -.666E+02 0.807E+02   0.713E+00 0.870E+01 -.474E+01   -.852E-02 -.383E-02 0.103E-01
   0.658E+02 -.317E+02 -.126E+03   -.683E+02 0.313E+02 0.134E+03   0.224E+01 0.413E+00 -.692E+01   0.635E-02 -.131E-02 0.138E-03
   0.886E+02 0.316E+02 -.122E+03   -.922E+02 -.303E+02 0.129E+03   0.313E+01 -.113E+01 -.622E+01   0.239E-02 0.489E-02 0.192E-02
   0.280E+01 0.141E+01 -.989E+02   -.177E+01 -.137E+01 0.106E+03   -.105E+01 -.461E-01 -.652E+01   0.926E-02 -.108E-02 -.465E-05
   -.228E+02 -.205E+02 -.111E+03   0.209E+02 0.208E+02 0.119E+03   0.174E+01 -.272E+00 -.728E+01   0.195E-02 -.330E-02 0.168E-02
   -.341E+02 0.293E+02 -.976E+02   0.345E+02 -.299E+02 0.104E+03   -.437E+00 0.511E+00 -.563E+01   0.727E-02 0.653E-02 0.685E-03
   -.155E+02 0.489E+01 -.105E+03   0.157E+02 -.584E+01 0.113E+03   -.235E+00 0.895E+00 -.662E+01   0.578E-02 -.538E-03 -.644E-03
   -.127E+02 -.939E+01 0.139E+03   0.119E+02 0.975E+01 -.144E+03   0.907E+00 -.301E+00 0.450E+01   -.162E-01 0.118E-01 -.224E-02
   -.769E+01 0.377E+02 -.693E+02   0.799E+01 -.380E+02 0.759E+02   -.210E+00 0.241E+00 -.574E+01   -.374E-02 0.970E-02 0.467E-02
   0.438E+01 -.495E+02 -.623E+02   -.437E+01 0.503E+02 0.697E+02   -.296E-01 -.642E+00 -.640E+01   -.231E-02 -.727E-02 -.862E-02
   0.368E+02 -.182E+01 -.682E+02   -.346E+02 0.155E+01 0.766E+02   -.191E+01 0.230E+00 -.740E+01   0.489E-02 0.646E-02 0.226E-02
   0.102E+02 0.178E+02 -.917E+02   -.981E+01 -.174E+02 0.994E+02   -.359E+00 -.311E+00 -.667E+01   0.829E-03 0.105E-02 0.227E-02
   0.531E+01 -.126E+02 -.886E+02   -.464E+01 0.118E+02 0.962E+02   -.586E+00 0.759E+00 -.661E+01   0.137E-02 -.514E-02 0.332E-02
   -.899E+02 0.209E+01 -.722E+02   0.987E+02 -.239E+01 0.788E+02   -.755E+01 0.292E+00 -.576E+01   -.274E-02 0.535E-02 0.118E-03
   -.145E+02 0.197E+01 -.938E+02   0.154E+02 -.993E+00 0.101E+03   -.856E+00 -.927E+00 -.653E+01   0.637E-02 0.363E-02 0.256E-02
   -.181E+02 -.445E+01 -.794E+02   0.188E+02 0.350E+01 0.860E+02   -.603E+00 0.860E+00 -.577E+01   0.471E-02 -.633E-02 -.234E-02
   -.801E+02 -.186E+03 -.114E+02   0.113E+03 0.229E+03 0.196E+02   -.288E+02 -.376E+02 -.712E+01   -.108E-01 0.119E-02 0.289E-02
   0.258E+02 0.261E+02 0.113E+03   -.266E+02 -.244E+02 -.121E+03   0.564E+00 -.153E+01 0.687E+01   -.352E-02 0.977E-02 0.542E-02
   0.272E+02 -.584E+02 0.125E+03   -.264E+02 0.602E+02 -.133E+03   -.697E+00 -.157E+01 0.743E+01   -.472E-02 -.120E-01 -.203E-02
   -.463E+02 -.719E+01 0.703E+02   0.556E+02 0.806E+01 -.748E+02   -.818E+01 -.824E+00 0.392E+01   0.793E-02 0.737E-02 0.769E-03
   -.929E+00 0.271E+02 0.105E+03   0.146E+01 -.283E+02 -.112E+03   -.498E+00 0.114E+01 0.653E+01   0.650E-02 0.898E-06 0.274E-02
   -.101E+02 -.236E+02 0.942E+02   0.113E+02 0.246E+02 -.101E+03   -.105E+01 -.851E+00 0.612E+01   0.435E-02 -.690E-03 -.102E-02
   -.276E+03 0.354E+02 0.178E+03   0.295E+03 -.375E+02 -.191E+03   -.166E+02 0.201E+01 0.111E+02   -.157E-02 -.352E-02 -.139E-02
   -.296E+02 0.177E+02 0.103E+03   0.303E+02 -.163E+02 -.109E+03   -.671E+00 -.124E+01 0.584E+01   0.146E-02 0.843E-02 0.379E-02
   -.420E+02 -.953E+02 0.118E+03   0.418E+02 0.993E+02 -.124E+03   0.154E+00 -.352E+01 0.554E+01   0.420E-02 -.331E-02 -.167E-02
   0.480E+01 -.417E+02 0.177E+03   -.447E+01 0.427E+02 -.187E+03   -.212E+00 -.106E+01 0.873E+01   -.110E-01 -.166E-02 -.533E-02
   -.132E+02 0.275E+02 0.166E+03   0.149E+02 -.268E+02 -.174E+03   -.151E+01 -.362E+00 0.703E+01   -.103E-01 -.235E-02 -.597E-02
   0.140E+02 -.258E+01 0.100E+03   -.143E+02 0.308E+01 -.106E+03   0.240E+00 -.308E+00 0.519E+01   -.640E-02 -.647E-02 0.175E-03
   0.353E+02 -.250E+02 0.130E+03   -.374E+02 0.255E+02 -.138E+03   0.182E+01 -.323E+00 0.738E+01   0.806E-02 -.577E-02 0.372E-02
   0.327E+02 0.164E+02 0.104E+03   -.348E+02 -.160E+02 -.110E+03   0.175E+01 -.410E+00 0.544E+01   0.880E-02 0.469E-02 -.143E-02
   0.612E+01 0.374E+01 0.103E+03   -.689E+01 -.406E+01 -.110E+03   0.691E+00 0.218E+00 0.614E+01   0.510E-02 -.283E-02 0.108E-02
   -.177E+02 -.303E+02 0.155E+03   0.169E+02 0.315E+02 -.163E+03   0.732E+00 -.124E+01 0.746E+01   0.225E-02 -.503E-03 0.225E-03
   0.598E+01 0.318E+02 0.136E+03   -.851E+01 -.324E+02 -.143E+03   0.227E+01 0.486E+00 0.616E+01   0.267E-04 0.109E-01 0.660E-03
   -.174E+02 -.699E+01 0.113E+03   0.181E+02 0.760E+01 -.121E+03   -.642E+00 -.444E+00 0.682E+01   0.858E-02 -.129E-02 -.140E-03
   -.135E+02 -.705E+01 -.132E+03   0.141E+02 0.764E+01 0.147E+03   -.455E+00 -.576E+00 -.128E+02   -.499E-02 0.872E-03 -.699E-02
   0.230E+01 -.827E+00 -.765E+02   -.165E+01 0.194E+01 0.816E+02   -.600E+00 -.825E+00 -.451E+01   -.310E-02 -.399E-02 -.130E-03
   0.119E+02 -.209E+01 -.869E+02   -.121E+02 0.130E+01 0.930E+02   0.138E+00 0.884E+00 -.532E+01   -.376E-02 -.745E-02 0.251E-03
   0.270E+02 -.571E+01 -.912E+02   -.283E+02 0.585E+01 0.994E+02   0.121E+01 -.950E-01 -.716E+01   0.476E-02 0.174E-02 0.172E-02
   0.546E+01 0.821E+01 -.895E+02   -.597E+01 -.809E+01 0.962E+02   0.496E+00 -.506E-01 -.588E+01   0.184E-02 0.288E-02 0.193E-02
   -.132E+02 0.157E+00 -.100E+03   0.145E+02 -.721E+00 0.108E+03   -.115E+01 0.456E+00 -.686E+01   0.773E-02 -.160E-02 0.628E-02
   0.924E+00 -.999E+01 -.648E+02   -.147E+01 0.110E+02 0.697E+02   0.539E+00 -.986E+00 -.427E+01   -.302E-02 0.649E-02 0.395E-03
   -.861E+01 0.198E+02 -.104E+03   0.872E+01 -.210E+02 0.112E+03   -.974E-01 0.877E+00 -.701E+01   0.230E-02 0.307E-02 0.355E-02
   0.337E+01 -.173E+02 -.113E+03   -.449E+01 0.187E+02 0.122E+03   0.998E+00 -.105E+01 -.783E+01   -.540E-02 -.965E-02 0.137E-02
   0.437E+02 -.983E+01 -.164E+03   -.453E+02 0.971E+01 0.173E+03   0.145E+01 0.595E-01 -.782E+01   -.140E-02 -.138E-02 -.101E-02
   0.376E+02 0.209E+02 -.152E+03   -.394E+02 -.206E+02 0.160E+03   0.158E+01 -.257E+00 -.687E+01   -.615E-02 0.247E-02 -.588E-02
   0.219E+02 -.283E+02 -.123E+03   -.221E+02 0.301E+02 0.131E+03   0.701E-01 -.159E+01 -.683E+01   -.239E-02 -.564E-02 0.818E-03
   0.398E+01 -.626E+01 -.102E+03   -.456E+01 0.579E+01 0.108E+03   0.546E+00 0.454E+00 -.527E+01   0.339E-02 -.415E-02 0.355E-02
   0.540E+00 0.241E+01 -.123E+03   -.821E+00 -.170E+01 0.131E+03   0.258E+00 -.652E+00 -.756E+01   0.329E-02 0.743E-02 -.475E-03
   -.372E+01 0.122E+01 -.107E+03   0.420E+01 -.129E+01 0.114E+03   -.442E+00 0.107E+00 -.656E+01   -.195E-02 -.317E-02 0.118E-03
   -.276E+02 0.187E+02 -.168E+03   0.267E+02 -.213E+02 0.176E+03   0.632E+00 0.231E+01 -.717E+01   0.160E-02 -.451E-02 0.567E-02
   -.296E+02 -.800E+01 -.127E+03   0.301E+02 0.108E+02 0.133E+03   -.452E+00 -.251E+01 -.518E+01   0.266E-02 0.616E-02 -.449E-02
   -.158E+02 -.401E+02 -.108E+03   0.156E+02 0.430E+02 0.114E+03   0.211E+00 -.259E+01 -.578E+01   -.625E-03 -.593E-02 0.316E-02
   0.180E+01 0.234E+02 0.136E+03   -.184E+01 -.253E+02 -.151E+03   0.671E-02 0.166E+01 0.130E+02   -.299E-02 -.434E-02 -.229E-03
   0.102E+02 -.343E+01 0.616E+02   -.112E+02 0.370E+01 -.661E+02   0.816E+00 -.226E+00 0.393E+01   -.319E-02 0.440E-02 -.688E-02
   0.980E+00 -.218E+02 0.952E+02   -.816E+00 0.230E+02 -.103E+03   -.110E+00 -.110E+01 0.704E+01   0.216E-03 -.753E-02 0.114E-02
   -.477E+01 -.944E+01 0.861E+02   0.620E+01 0.945E+01 -.920E+02   -.137E+01 -.316E-01 0.517E+01   0.222E-02 -.322E-02 0.328E-03
   0.122E+02 0.188E+02 0.114E+03   -.132E+02 -.199E+02 -.122E+03   0.933E+00 0.949E+00 0.774E+01   -.135E-02 0.156E-02 -.461E-02
   0.408E+01 -.469E+01 0.965E+02   -.391E+01 0.518E+01 -.104E+03   -.175E+00 -.483E+00 0.657E+01   0.430E-02 0.517E-03 -.340E-02
   -.922E+01 -.200E+02 0.713E+02   0.895E+01 0.214E+02 -.760E+02   0.335E+00 -.136E+01 0.413E+01   0.149E-02 0.882E-02 0.199E-02
   -.141E+02 0.821E+01 0.105E+03   0.149E+02 -.856E+01 -.113E+03   -.720E+00 0.326E+00 0.690E+01   0.437E-02 0.450E-02 -.354E-02
   -.905E+01 0.144E+02 0.917E+02   0.910E+01 -.158E+02 -.986E+02   -.545E-01 0.138E+01 0.609E+01   0.583E-02 -.112E-01 -.204E-02
 -----------------------------------------------------------------------------------------------
   0.269E+02 -.262E+02 -.628E+00   -.373E-13 -.114E-12 0.526E-12   -.962E+01 0.108E+02 0.969E-01   0.160E-01 -.106E-02 -.946E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02184      5.48644      2.37441         0.009417      0.165196      0.108249
      0.01833      9.20591      2.41921        -0.086109     -0.155432      0.138655
      4.03011      1.92571      2.33850        -0.047543     -0.100902      0.159978
      3.80206      5.67471      2.39361         0.085402     -0.108911      0.011027
      3.82192      9.44838      2.39675         0.039294      0.042444     -0.084160
      7.71164      1.89610      2.39390         0.180882      0.109084      0.051802
      7.59656      5.65375      2.41398        -0.046075     -0.045958     -0.138479
      7.59071      9.44621      2.38123        -0.071398     -0.016292      0.110111
     11.28756      0.03971      9.29855         0.027689      0.080841      0.197624
     11.28631      3.60086      0.06420        -0.046216      0.009469     -0.217629
      0.01115      7.47556     -0.01013         0.061615     -0.069455      0.111955
      3.76601      0.01915     -0.01285         0.087119     -0.102256      0.057396
      3.72998      3.78889      9.55340         0.108064      0.072808     -0.022102
      3.80499      7.56499      0.00892        -0.020952     -0.035508     -0.042118
      7.52141      0.01093      0.01661        -0.041601      0.043724     -0.033952
      7.56056      3.78482     -0.01323         0.018304      0.049406      0.042778
      7.57771      7.54840      0.01459        -0.026871     -0.055729      0.030755
      1.96774     11.25000      7.14320         0.045897      0.007863      0.183649
      1.84592      3.85100      7.22187        -0.225919     -0.013254      0.032133
      1.91776      7.55168      7.20785         0.040800     -0.125403     -0.003503
      5.67544      0.00488      7.14561        -0.156919      0.071921      0.040876
      5.64262      3.79734      7.21453         0.080039     -0.116110     -0.044810
      5.69187      7.54266      7.19789        -0.021446      0.098605     -0.066379
      9.34656      0.06014      7.12563        -0.053019      0.116236     -0.072170
      9.44418      3.78365      7.16274         0.072386     -0.039979      0.253828
      9.45009      7.56910      7.17767        -0.073128      0.033428      0.019844
      1.82172      1.91897      5.01009         0.013654      0.031664     -0.109601
      1.91708      5.67137      4.76760        -0.040329      0.003211     -0.011040
      1.92066      9.41754      4.76419        -0.041055     -0.061232      0.067001
      5.74824      1.92422      4.80082        -0.060898     -0.019132     -0.016621
      5.69499      5.67089      4.79151        -0.069435     -0.038824     -0.219519
      5.70389      9.43007      4.79495        -0.070724      0.020879     -0.159316
      9.58609      1.92567      4.70887         0.113915     -0.016007     -0.033894
      9.47727      5.68092      4.80424         0.121595      0.006944     -0.142427
      9.46230      9.47087      4.81259         0.052242     -0.087035     -0.124392
     11.25423      1.80344      0.09875         0.029262     -0.144574     -0.161707
      0.02553      5.71056      0.35342        -0.076860      0.032306      0.128071
      0.04355      9.64014      0.63173        -0.124539      0.085844     -0.088021
      3.79507      1.90405      0.35634        -0.015075     -0.158748      0.016591
      3.75338      5.67856      0.39631         0.055013      0.071020      0.189660
      3.79073      9.44609      0.42850         0.057089      0.062262     -0.040808
      7.57922      1.90779      0.40190         0.043233     -0.169124     -0.001182
      7.56453      5.68361      0.43399         0.018832     -0.034312     -0.091614
      7.51837      9.44102      0.41673         0.065908      0.063069     -0.017185
      0.52686      0.52537      2.22223         0.082909      0.093543      0.156897
      0.04415      3.77866      1.90313         0.026191      0.061833     -0.004418
     11.31294      7.49851      2.01362         0.045106      0.082934     -0.079322
      3.74159      0.03787      1.95615         0.009938     -0.014665      0.026862
      3.70485      3.76976      1.96550         0.004906      0.038575     -0.005167
      3.84523      7.55954      1.99972        -0.175640     -0.016940     -0.111197
      7.52739      0.01292      1.96743         0.052869     -0.065422     -0.101174
      7.63677      3.78830      1.98937        -0.091819     -0.029226     -0.031111
      7.60158      7.56431      1.99648        -0.016118      0.073032      0.038433
      0.06515      1.92487      4.62364         0.177127      0.030655      0.178504
      0.02669      5.60869      4.37691         0.054536     -0.034463      0.023300
      0.02602      9.42229      4.40464        -0.030946      0.057928      0.045912
      3.54911      1.90486      4.11624         0.003104     -0.014373     -0.059629
      3.80177      5.68969      4.36239        -0.033995     -0.009510      0.015494
      3.80029      9.40114      4.37153         0.001700      0.031305     -0.033917
      7.49889      1.90568      4.42663         0.154956      0.038629      0.014589
      7.56728      5.70815      4.38924        -0.042068     -0.089302      0.004157
      7.57104      9.41474      4.36647         0.003098      0.028813     -0.006415
      1.29605      1.42541      2.44566         0.029570     -0.180235     -0.048300
      1.91640      5.68281      2.81687        -0.075324     -0.054079     -0.107819
      1.90149      9.45453      2.80843        -0.005174      0.040074      0.001977
      5.72833      1.94707      2.78300        -0.091234     -0.070792     -0.036523
      5.68669      5.61296      2.80058        -0.039049      0.069803      0.021213
      5.68230      9.48162      2.79478         0.048007     -0.006827      0.098628
      9.41863      1.78523      2.87500        -0.113801      0.122220      0.056582
      9.46367      5.66070      2.81764        -0.002458     -0.056824     -0.032355
      9.47902      9.54688      2.80514        -0.025989     -0.019244     -0.078668
      1.92430     -0.01950      5.20619         0.077686     -0.159604      0.005298
      1.94071      3.79489      5.23469         0.017194      0.303128      0.084900
      1.90142      7.53186      5.20304        -0.027074      0.150184      0.039308
      5.61641      0.00911      5.17810        -0.016135      0.039050      0.023419
      5.61499      3.78941      5.18989        -0.007920     -0.023756      0.036112
      5.66898      7.55735      5.20395         0.017445     -0.076351      0.102166
      9.42670      0.02842      5.19019         0.000811     -0.156400     -0.016714
      9.39783      3.79783      5.20105         0.070575     -0.050128     -0.069708
      9.49466      7.56116      5.18981        -0.054669      0.100218      0.064375
      1.90776      1.88035      6.83743         0.089172     -0.061325      0.042271
      1.91548      5.68195      6.80586        -0.052628      0.160740     -0.040141
      1.93062      9.40154      6.76774        -0.013603      0.234469     -0.019573
      5.62526      1.90424      6.74871         0.059170      0.026673     -0.022532
      5.65522      5.66471      6.77854         0.063179      0.073364     -0.062118
      5.74004      9.44016      6.77277        -0.053312     -0.049222     -0.092228
      9.41447      1.90811      6.81203         0.078684     -0.134014     -0.024655
      9.45865      5.70033      6.77972        -0.004182     -0.194510     -0.124515
      9.37347      9.43805      6.75661         0.026487      0.178118     -0.091944
      1.91102     -0.01166      9.10334         0.007536     -0.059306     -0.010941
      1.86557      3.76460      9.16869         0.025459      0.048498      0.083371
      1.91163      7.61287      9.17917        -0.092801      0.025248      0.007643
      5.65561     11.31989      9.15687         0.051820      0.036751     -0.057695
      5.65458      3.81391      9.18371         0.018636     -0.035728     -0.081295
      5.68285      7.55056      9.17653        -0.029915      0.049140     -0.082856
      9.40098     11.24426      9.11116        -0.091519      0.051990     -0.043719
      9.43423      3.83424      9.14785        -0.016267     -0.076309      0.102340
      9.46060      7.64917      9.18673        -0.043911     -0.062402     -0.015343
     -0.00205     11.25222      7.47398        -0.030526      0.036054      0.071492
     -0.00098      3.78848      7.53614        -0.047728      0.011965      0.007804
      0.01682      7.59099      7.62693         0.035161     -0.053840     -0.138596
      3.80467     11.29761      7.55233        -0.147444     -0.024362      0.060669
      3.76571      3.77553      7.59912         0.047956      0.073018      0.128404
      3.80387      7.57388      7.59640        -0.034971     -0.064103      0.129863
      7.51459      0.07511      7.57007         0.120725     -0.112308     -0.007558
      7.53235      3.78116      7.60180         0.010437      0.030906     -0.023060
      7.57140      7.49749      7.60604        -0.015474      0.092662      0.079869
 -----------------------------------------------------------------------------------
    total drift:                               -0.031858      0.112683     -0.064396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.13512023 eV

  energy  without entropy=    -1176.13512023  energy(sigma->0) =    -1176.13512023
 
 d Force = 0.3483190E-01[ 0.276E-01, 0.421E-01]  d Energy = 0.3478953E-01 0.424E-04
 d Force =-0.5715890E+01[-0.577E+01,-0.566E+01]  d Ewald  =-0.5715924E+01 0.343E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7867: real time    2.7901


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.034790  1 .order   -0.034832   -0.042109   -0.027555
  (g-gl).g = 0.705E-01      g.g   = 0.711E-01  gl.gl    = 0.153E+00
 g(Force)  = 0.711E-01   g(Stress)= 0.000E+00 ortho     =-0.501E-02
 gamma     =   0.45937
 trial     =   0.61207
 opt step  =   1.77092  (harmonic =   1.77092) maximal distance =0.02419209
 next E    = -1176.161248   (d E  =  -0.06092)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0375: real time    4.5868
    FEWALD:  cpu time    0.0040: real time    0.0041

 real space projection operators:
  total allocation   :      26270.33 KBytes
  max/ min on nodes  :       2200.42       2180.89

    ORTHCH:  cpu time    0.3811: real time    0.3814
     LOOP+:  cpu time  550.1181: real time  565.7779


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3151: real time    1.3961
    SETDIJ:  cpu time    2.4210: real time    2.4383
     EDDAV:  cpu time   57.3081: real time   57.7150
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.1701: real time   61.6761

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3580615E+00  (-0.1906993E+01)
 number of electron     852.0000029 magnetization      -0.0000001
 augmentation part      164.0019465 magnetization       0.0006897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26069.81512938
  -exchange      EXHF   =      2657.70160617
  -V(xc)+E(xc)   XCENC  =      3214.21873696
  PAW double counting   =    104374.52527552  -103414.78038348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.59034286
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1175.77705982 eV

  energy without entropy =    -1175.77705982  energy(sigma->0) =    -1175.77705982
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3246
    SETDIJ:  cpu time    2.4308: real time    2.4416
     EDDAV:  cpu time   58.6350: real time   59.3372
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1321: real time    0.1333
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.5221: real time   62.2392

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3622690E+00  (-0.1761765E+00)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9871904 magnetization       0.0006544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26069.51288068
  -exchange      EXHF   =      2657.67561143
  -V(xc)+E(xc)   XCENC  =      3214.20027551
  PAW double counting   =    104388.07972795  -103428.29356944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.25167083
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13932884 eV

  energy without entropy =    -1176.13932884  energy(sigma->0) =    -1176.13932884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3251
    SETDIJ:  cpu time    2.4285: real time    2.4456
     EDDAV:  cpu time   61.0812: real time   77.1816
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1192
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.9502: real time   80.0738

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2329165E-01  (-0.1636643E-01)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9829082 magnetization       0.0006560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26070.18026128
  -exchange      EXHF   =      2657.80772463
  -V(xc)+E(xc)   XCENC  =      3214.22027606
  PAW double counting   =    104401.56422398  -103441.67281398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.86494713
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16262049 eV

  energy without entropy =    -1176.16262049  energy(sigma->0) =    -1176.16262049
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3184
    SETDIJ:  cpu time    2.4406: real time    2.4707
     EDDAV:  cpu time   59.4529: real time   60.2379
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1206
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3334: real time   63.1497

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1253726E-02  (-0.1051624E-02)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9805469 magnetization       0.0007077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26070.65469037
  -exchange      EXHF   =      2657.81843134
  -V(xc)+E(xc)   XCENC  =      3214.23623546
  PAW double counting   =    104408.91771585  -103448.93143895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.51079734
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16136676 eV

  energy without entropy =    -1176.16136676  energy(sigma->0) =    -1176.16136676
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3155: real time    0.3204
    SETDIJ:  cpu time    2.4303: real time    2.4333
     EDDAV:  cpu time   58.5550: real time   75.3479
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1210
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.4238: real time   78.2249

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.4068765E-03  (-0.1999745E-03)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9788351 magnetization       0.0006590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26070.86553996
  -exchange      EXHF   =      2657.80046307
  -V(xc)+E(xc)   XCENC  =      3214.24230503
  PAW double counting   =    104413.33521575  -103453.27304024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.36354077
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16095988 eV

  energy without entropy =    -1176.16095988  energy(sigma->0) =    -1176.16095988
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3229
    SETDIJ:  cpu time    2.4465: real time    2.4477
     EDDAV:  cpu time   59.4827: real time   60.1411
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3736: real time   63.0337

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5614915E-04  (-0.5866256E-04)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9791770 magnetization       0.0006705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26070.95697329
  -exchange      EXHF   =      2657.79916549
  -V(xc)+E(xc)   XCENC  =      3214.24515710
  PAW double counting   =    104416.18575389  -103456.07112558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.32605858
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16090373 eV

  energy without entropy =    -1176.16090373  energy(sigma->0) =    -1176.16090373
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3158: real time    0.3180
    SETDIJ:  cpu time    2.4343: real time    2.4352
     EDDAV:  cpu time   59.5194: real time   59.9806
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1216
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3930: real time   62.8575

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.6427566E-05  (-0.1768781E-04)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9794211 magnetization       0.0006591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26071.00279826
  -exchange      EXHF   =      2657.80038874
  -V(xc)+E(xc)   XCENC  =      3214.24686896
  PAW double counting   =    104417.76247864  -103457.62085969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.31015294
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16089731 eV

  energy without entropy =    -1176.16089731  energy(sigma->0) =    -1176.16089731
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3183
    SETDIJ:  cpu time    2.4236: real time    2.4409
     EDDAV:  cpu time   58.0431: real time   58.4626
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.7854: real time   61.2227

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2370609E-05  (-0.1957965E-05)
 number of electron     852.0000028 magnetization      -0.0000001
 augmentation part      163.9794211 magnetization       0.0006591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.85394564
  -Hartree energ DENC   =    -26071.02825103
  -exchange      EXHF   =      2657.79981054
  -V(xc)+E(xc)   XCENC  =      3214.24776514
  PAW double counting   =    104418.63635881  -103458.48072389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.29903174
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16089494 eV

  energy without entropy =    -1176.16089494  energy(sigma->0) =    -1176.16089494
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1120       2 -72.1377       3 -72.0356       4 -72.4727       5 -72.5191
       6 -72.0588       7 -72.4150       8 -72.4918       9 -72.0558      10 -72.0257
      11 -72.4492      12 -72.4879      13 -72.3938      14 -72.5026      15 -72.4694
      16 -72.4134      17 -72.4602      18 -72.4577      19 -72.3555      20 -72.4967
      21 -72.4633      22 -72.4350      23 -72.5414      24 -72.3594      25 -72.3880
      26 -72.4737      27 -71.9727      28 -72.4526      29 -72.4907      30 -72.4161
      31 -72.4616      32 -72.5040      33 -72.0754      34 -72.4235      35 -72.4480
      36 -63.8257      37 -64.0822      38 -64.1835      39 -64.1095      40 -64.1207
      41 -64.1868      42 -64.0950      43 -64.1005      44 -64.1170      45 -68.8770
      46 -63.9092      47 -64.6962      48 -64.1644      49 -64.1377      50 -64.1947
      51 -64.1485      52 -64.0353      53 -64.1059      54 -63.8401      55 -64.0776
      56 -64.1337      57 -64.0846      58 -64.1016      59 -64.1539      60 -64.1287
      61 -64.1337      62 -64.1784      63 -68.8926      64 -64.1309      65 -64.2212
      66 -64.6664      67 -64.0819      68 -64.1654      69 -63.8625      70 -64.1003
      71 -64.1805      72 -64.1977      73 -64.1510      74 -64.1598      75 -64.1732
      76 -64.1436      77 -64.1623      78 -64.1313      79 -64.0671      80 -64.0859
      81 -64.4199      82 -64.2615      83 -64.3305      84 -64.1795      85 -64.2074
      86 -64.2040      87 -63.9996      88 -64.1148      89 -64.0602      90 -64.2127
      91 -64.1158      92 -64.1797      93 -64.1123      94 -64.0437      95 -64.1806
      96 -64.1336      97 -64.0166      98 -64.2014      99 -64.4388     100 -63.9594
     101 -64.2341     102 -64.2762     103 -64.0866     104 -64.2020     105 -64.2815
     106 -64.0662     107 -64.1964
 
 
 
 E-fermi :   2.4020     XC(G=0):  -8.7414     alpha+bet :-12.3988

 Fermi energy:         2.4019947912

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5046      1.00000
      2     -58.4877      1.00000
      3     -58.4741      1.00000
      4     -58.4660      1.00000
      5     -58.4630      1.00000
      6     -58.4562      1.00000
      7     -58.4530      1.00000
      8     -58.4512      1.00000
      9     -58.4425      1.00000
     10     -58.4381      1.00000
     11     -58.4374      1.00000
     12     -58.4334      1.00000
     13     -58.4251      1.00000
     14     -58.4231      1.00000
     15     -58.4215      1.00000
     16     -58.4191      1.00000
     17     -58.4110      1.00000
     18     -58.4073      1.00000
     19     -58.4051      1.00000
     20     -58.3929      1.00000
     21     -58.3895      1.00000
     22     -58.3748      1.00000
     23     -58.3652      1.00000
     24     -58.3609      1.00000
     25     -58.3419      1.00000
     26     -58.3377      1.00000
     27     -58.3307      1.00000
     28     -58.1829      1.00000
     29     -58.1093      1.00000
     30     -58.0894      1.00000
     31     -58.0864      1.00000
     32     -58.0691      1.00000
     33     -58.0477      1.00000
     34     -58.0169      1.00000
     35     -58.0086      1.00000
     36     -33.3143      1.00000
     37     -33.2966      1.00000
     38     -33.2815      1.00000
     39     -33.2745      1.00000
     40     -33.2659      1.00000
     41     -33.2477      1.00000
     42     -33.2409      1.00000
     43     -33.2304      1.00000
     44     -33.2233      1.00000
     45     -33.2174      1.00000
     46     -33.2034      1.00000
     47     -33.2027      1.00000
     48     -33.1977      1.00000
     49     -33.1938      1.00000
     50     -33.1886      1.00000
     51     -33.1726      1.00000
     52     -33.1711      1.00000
     53     -33.1561      1.00000
     54     -33.1526      1.00000
     55     -33.1444      1.00000
     56     -33.1363      1.00000
     57     -33.1271      1.00000
     58     -33.1219      1.00000
     59     -33.1174      1.00000
     60     -33.1153      1.00000
     61     -33.1116      1.00000
     62     -33.1028      1.00000
     63     -33.0965      1.00000
     64     -33.0938      1.00000
     65     -33.0903      1.00000
     66     -33.0851      1.00000
     67     -33.0787      1.00000
     68     -33.0755      1.00000
     69     -33.0729      1.00000
     70     -33.0720      1.00000
     71     -33.0680      1.00000
     72     -33.0602      1.00000
     73     -33.0553      1.00000
     74     -33.0539      1.00000
     75     -33.0494      1.00000
     76     -33.0448      1.00000
     77     -33.0425      1.00000
     78     -33.0381      1.00000
     79     -33.0324      1.00000
     80     -33.0289      1.00000
     81     -33.0247      1.00000
     82     -33.0182      1.00000
     83     -33.0175      1.00000
     84     -33.0115      1.00000
     85     -33.0100      1.00000
     86     -33.0065      1.00000
     87     -32.9993      1.00000
     88     -32.9946      1.00000
     89     -32.9917      1.00000
     90     -32.9829      1.00000
     91     -32.9816      1.00000
     92     -32.9753      1.00000
     93     -32.9653      1.00000
     94     -32.9645      1.00000
     95     -32.9559      1.00000
     96     -32.9537      1.00000
     97     -32.9497      1.00000
     98     -32.9484      1.00000
     99     -32.9443      1.00000
    100     -32.9402      1.00000
    101     -32.9363      1.00000
    102     -32.9320      1.00000
    103     -32.9266      1.00000
    104     -32.9198      1.00000
    105     -32.9149      1.00000
    106     -32.9121      1.00000
    107     -32.9067      1.00000
    108     -32.9000      1.00000
    109     -32.8983      1.00000
    110     -32.8944      1.00000
    111     -32.8822      1.00000
    112     -32.8769      1.00000
    113     -32.8747      1.00000
    114     -32.8668      1.00000
    115     -32.8658      1.00000
    116     -32.8560      1.00000
    117     -32.8552      1.00000
    118     -32.8465      1.00000
    119     -32.8338      1.00000
    120     -32.8218      1.00000
    121     -32.8067      1.00000
    122     -32.7871      1.00000
    123     -32.7478      1.00000
    124     -32.7392      1.00000
    125     -32.7262      1.00000
    126     -32.7250      1.00000
    127     -32.7076      1.00000
    128     -32.7041      1.00000
    129     -32.6928      1.00000
    130     -32.6898      1.00000
    131     -32.6729      1.00000
    132     -32.6508      1.00000
    133     -32.6478      1.00000
    134     -32.6367      1.00000
    135     -32.6303      1.00000
    136     -32.6225      1.00000
    137     -32.6128      1.00000
    138     -32.5902      1.00000
    139     -32.5648      1.00000
    140     -32.5578      1.00000
    141     -26.2545      1.00000
    142     -17.1684      1.00000
    143     -16.8135      1.00000
    144     -16.7991      1.00000
    145     -16.7655      1.00000
    146     -16.7043      1.00000
    147     -16.5895      1.00000
    148     -16.5711      1.00000
    149     -16.5199      1.00000
    150     -16.4986      1.00000
    151     -16.4728      1.00000
    152     -16.4284      1.00000
    153     -16.2830      1.00000
    154     -16.2341      1.00000
    155     -16.2229      1.00000
    156     -16.1243      1.00000
    157     -16.1030      1.00000
    158     -16.0534      1.00000
    159     -15.9910      1.00000
    160     -15.9763      1.00000
    161     -15.9637      1.00000
    162     -15.9550      1.00000
    163     -15.9527      1.00000
    164     -15.9435      1.00000
    165     -15.9216      1.00000
    166     -15.9073      1.00000
    167     -15.8982      1.00000
    168     -15.8820      1.00000
    169     -15.8724      1.00000
    170     -15.8701      1.00000
    171     -15.8575      1.00000
    172     -15.8445      1.00000
    173     -15.8383      1.00000
    174     -15.8316      1.00000
    175     -15.8076      1.00000
    176     -15.8044      1.00000
    177     -15.7782      1.00000
    178     -15.7510      1.00000
    179     -15.6957      1.00000
    180     -15.6768      1.00000
    181     -15.6582      1.00000
    182     -15.6525      1.00000
    183     -15.6403      1.00000
    184     -15.6369      1.00000
    185     -15.6259      1.00000
    186     -15.6023      1.00000
    187     -15.5757      1.00000
    188     -15.5686      1.00000
    189     -15.5624      1.00000
    190     -15.5459      1.00000
    191     -15.5348      1.00000
    192     -15.5307      1.00000
    193     -15.5184      1.00000
    194     -15.5038      1.00000
    195     -15.4883      1.00000
    196     -15.4733      1.00000
    197     -15.4660      1.00000
    198     -15.4567      1.00000
    199     -15.4396      1.00000
    200     -15.4374      1.00000
    201     -15.4276      1.00000
    202     -15.4050      1.00000
    203     -15.3967      1.00000
    204     -15.3701      1.00000
    205     -15.3453      1.00000
    206     -15.3316      1.00000
    207     -15.3022      1.00000
    208     -15.1609      1.00000
    209     -15.0871      1.00000
    210     -15.0600      1.00000
    211     -15.0217      1.00000
    212     -13.3893      1.00000
    213      -6.3399      1.00000
    214      -6.0430      1.00000
    215      -4.1774      1.00000
    216      -3.0495      1.00000
    217      -3.0272      1.00000
    218      -3.0192      1.00000
    219      -2.9889      1.00000
    220      -2.9742      1.00000
    221      -2.9707      1.00000
    222      -2.9651      1.00000
    223      -2.9601      1.00000
    224      -2.9223      1.00000
    225      -2.9086      1.00000
    226      -2.8969      1.00000
    227      -2.8779      1.00000
    228      -2.8516      1.00000
    229      -2.8412      1.00000
    230      -2.8317      1.00000
    231      -2.7982      1.00000
    232      -2.7721      1.00000
    233      -2.7481      1.00000
    234      -2.7287      1.00000
    235      -2.6309      1.00000
    236      -2.5090      1.00000
    237      -2.5000      1.00000
    238      -2.4301      1.00000
    239      -2.3767      1.00000
    240      -2.3621      1.00000
    241      -2.3289      1.00000
    242      -2.3202      1.00000
    243      -2.2624      1.00000
    244      -2.1742      1.00000
    245      -2.1448      1.00000
    246      -2.1373      1.00000
    247      -2.0855      1.00000
    248      -1.9898      1.00000
    249      -1.9855      1.00000
    250      -1.9744      1.00000
    251      -1.9374      1.00000
    252      -1.9258      1.00000
    253      -1.9176      1.00000
    254      -1.9108      1.00000
    255      -1.9052      1.00000
    256      -1.8947      1.00000
    257      -1.8873      1.00000
    258      -1.8751      1.00000
    259      -1.8686      1.00000
    260      -1.8565      1.00000
    261      -1.8298      1.00000
    262      -1.8097      1.00000
    263      -1.7868      1.00000
    264      -1.7736      1.00000
    265      -1.7589      1.00000
    266      -1.7463      1.00000
    267      -1.7187      1.00000
    268      -1.7084      1.00000
    269      -1.7043      1.00000
    270      -1.6655      1.00000
    271      -1.6547      1.00000
    272      -1.6529      1.00000
    273      -1.6264      1.00000
    274      -1.6080      1.00000
    275      -1.5826      1.00000
    276      -1.5730      1.00000
    277      -1.5631      1.00000
    278      -1.4616      1.00000
    279      -1.4343      1.00000
    280      -1.4242      1.00000
    281      -1.4115      1.00000
    282      -1.3623      1.00000
    283      -1.3572      1.00000
    284      -1.3313      1.00000
    285      -1.3033      1.00000
    286      -1.2860      1.00000
    287      -1.2764      1.00000
    288      -1.2530      1.00000
    289      -1.2379      1.00000
    290      -1.2306      1.00000
    291      -1.2189      1.00000
    292      -1.2042      1.00000
    293      -1.1970      1.00000
    294      -1.1836      1.00000
    295      -1.1635      1.00000
    296      -1.1534      1.00000
    297      -1.1270      1.00000
    298      -1.1152      1.00000
    299      -1.1118      1.00000
    300      -1.1066      1.00000
    301      -1.0856      1.00000
    302      -1.0748      1.00000
    303      -1.0657      1.00000
    304      -1.0535      1.00000
    305      -1.0271      1.00000
    306      -1.0243      1.00000
    307      -1.0221      1.00000
    308      -0.9941      1.00000
    309      -0.9771      1.00000
    310      -0.9583      1.00000
    311      -0.9529      1.00000
    312      -0.9492      1.00000
    313      -0.9455      1.00000
    314      -0.9178      1.00000
    315      -0.9051      1.00000
    316      -0.8882      1.00000
    317      -0.8452      1.00000
    318      -0.8153      1.00000
    319      -0.7904      1.00000
    320      -0.7646      1.00000
    321      -0.7260      1.00000
    322      -0.7120      1.00000
    323      -0.6277      1.00000
    324      -0.5989      1.00000
    325      -0.5409      1.00000
    326      -0.5190      1.00000
    327      -0.4917      1.00000
    328      -0.3469      1.00000
    329      -0.2800      1.00000
    330      -0.2360      1.00000
    331      -0.2234      1.00000
    332      -0.1977      1.00000
    333      -0.1674      1.00000
    334      -0.1434      1.00000
    335      -0.1255      1.00000
    336      -0.1080      1.00000
    337      -0.1032      1.00000
    338      -0.0822      1.00000
    339      -0.0723      1.00000
    340      -0.0518      1.00000
    341      -0.0455      1.00000
    342      -0.0404      1.00000
    343      -0.0197      1.00000
    344      -0.0153      1.00000
    345       0.0605      1.00000
    346       0.0683      1.00000
    347       0.1244      1.00000
    348       0.1454      1.00000
    349       0.1694      1.00000
    350       0.2928      1.00000
    351       0.3431      1.00000
    352       0.3624      1.00000
    353       0.3780      1.00000
    354       0.4022      1.00000
    355       0.4167      1.00000
    356       0.4413      1.00000
    357       0.4668      1.00000
    358       0.4876      1.00000
    359       0.4930      1.00000
    360       0.5317      1.00000
    361       0.5546      1.00000
    362       0.5692      1.00000
    363       0.5997      1.00000
    364       0.6194      1.00000
    365       0.6455      1.00000
    366       0.6675      1.00000
    367       0.6905      1.00000
    368       0.7047      1.00000
    369       0.7196      1.00000
    370       0.7384      1.00000
    371       0.7833      1.00000
    372       0.7958      1.00000
    373       0.8295      1.00000
    374       0.8497      1.00000
    375       0.9303      1.00000
    376       0.9326      1.00000
    377       0.9783      1.00000
    378       1.0314      1.00000
    379       1.0756      1.00000
    380       1.0792      1.00000
    381       1.0896      1.00000
    382       1.1238      1.00000
    383       1.1654      1.00000
    384       1.1853      1.00000
    385       1.1931      1.00000
    386       1.2136      1.00000
    387       1.2374      1.00000
    388       1.2588      1.00000
    389       1.2851      1.00000
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    400       1.4268      1.00000
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    409       1.6298      1.00000
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    411       1.6715      1.00000
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    413       1.7848      1.00000
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    423       2.0840      1.00000
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    426       2.1607      1.00000
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    440       7.0504      0.00000
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    566      10.1927      0.00000
    567      10.2179      0.00000
    568      10.2348      0.00000
 Fermi energy:         2.4019947912

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5046      1.00000
      2     -58.4879      1.00000
      3     -58.4741      1.00000
      4     -58.4661      1.00000
      5     -58.4631      1.00000
      6     -58.4560      1.00000
      7     -58.4530      1.00000
      8     -58.4513      1.00000
      9     -58.4426      1.00000
     10     -58.4381      1.00000
     11     -58.4374      1.00000
     12     -58.4333      1.00000
     13     -58.4256      1.00000
     14     -58.4232      1.00000
     15     -58.4215      1.00000
     16     -58.4190      1.00000
     17     -58.4110      1.00000
     18     -58.4073      1.00000
     19     -58.4048      1.00000
     20     -58.3926      1.00000
     21     -58.3894      1.00000
     22     -58.3748      1.00000
     23     -58.3652      1.00000
     24     -58.3609      1.00000
     25     -58.3419      1.00000
     26     -58.3376      1.00000
     27     -58.3307      1.00000
     28     -58.1826      1.00000
     29     -58.1072      1.00000
     30     -58.0912      1.00000
     31     -58.0873      1.00000
     32     -58.0689      1.00000
     33     -58.0470      1.00000
     34     -58.0147      1.00000
     35     -58.0115      1.00000
     36     -33.3144      1.00000
     37     -33.2967      1.00000
     38     -33.2815      1.00000
     39     -33.2746      1.00000
     40     -33.2659      1.00000
     41     -33.2477      1.00000
     42     -33.2409      1.00000
     43     -33.2304      1.00000
     44     -33.2234      1.00000
     45     -33.2175      1.00000
     46     -33.2034      1.00000
     47     -33.2028      1.00000
     48     -33.1977      1.00000
     49     -33.1937      1.00000
     50     -33.1886      1.00000
     51     -33.1726      1.00000
     52     -33.1712      1.00000
     53     -33.1560      1.00000
     54     -33.1526      1.00000
     55     -33.1444      1.00000
     56     -33.1362      1.00000
     57     -33.1272      1.00000
     58     -33.1219      1.00000
     59     -33.1175      1.00000
     60     -33.1153      1.00000
     61     -33.1116      1.00000
     62     -33.1028      1.00000
     63     -33.0965      1.00000
     64     -33.0938      1.00000
     65     -33.0903      1.00000
     66     -33.0851      1.00000
     67     -33.0787      1.00000
     68     -33.0755      1.00000
     69     -33.0729      1.00000
     70     -33.0719      1.00000
     71     -33.0680      1.00000
     72     -33.0602      1.00000
     73     -33.0552      1.00000
     74     -33.0537      1.00000
     75     -33.0494      1.00000
     76     -33.0448      1.00000
     77     -33.0425      1.00000
     78     -33.0380      1.00000
     79     -33.0323      1.00000
     80     -33.0289      1.00000
     81     -33.0247      1.00000
     82     -33.0182      1.00000
     83     -33.0174      1.00000
     84     -33.0115      1.00000
     85     -33.0100      1.00000
     86     -33.0065      1.00000
     87     -32.9994      1.00000
     88     -32.9946      1.00000
     89     -32.9917      1.00000
     90     -32.9831      1.00000
     91     -32.9815      1.00000
     92     -32.9752      1.00000
     93     -32.9653      1.00000
     94     -32.9646      1.00000
     95     -32.9559      1.00000
     96     -32.9537      1.00000
     97     -32.9497      1.00000
     98     -32.9484      1.00000
     99     -32.9443      1.00000
    100     -32.9402      1.00000
    101     -32.9363      1.00000
    102     -32.9318      1.00000
    103     -32.9266      1.00000
    104     -32.9198      1.00000
    105     -32.9149      1.00000
    106     -32.9120      1.00000
    107     -32.9067      1.00000
    108     -32.9001      1.00000
    109     -32.8982      1.00000
    110     -32.8944      1.00000
    111     -32.8820      1.00000
    112     -32.8769      1.00000
    113     -32.8733      1.00000
    114     -32.8672      1.00000
    115     -32.8658      1.00000
    116     -32.8563      1.00000
    117     -32.8552      1.00000
    118     -32.8467      1.00000
    119     -32.8339      1.00000
    120     -32.8218      1.00000
    121     -32.8072      1.00000
    122     -32.7885      1.00000
    123     -32.7461      1.00000
    124     -32.7386      1.00000
    125     -32.7267      1.00000
    126     -32.7256      1.00000
    127     -32.7065      1.00000
    128     -32.7043      1.00000
    129     -32.6925      1.00000
    130     -32.6893      1.00000
    131     -32.6734      1.00000
    132     -32.6506      1.00000
    133     -32.6478      1.00000
    134     -32.6368      1.00000
    135     -32.6297      1.00000
    136     -32.6244      1.00000
    137     -32.6108      1.00000
    138     -32.5914      1.00000
    139     -32.5647      1.00000
    140     -32.5590      1.00000
    141     -26.2551      1.00000
    142     -17.1682      1.00000
    143     -16.8133      1.00000
    144     -16.7991      1.00000
    145     -16.7655      1.00000
    146     -16.7040      1.00000
    147     -16.5883      1.00000
    148     -16.5715      1.00000
    149     -16.5199      1.00000
    150     -16.4987      1.00000
    151     -16.4722      1.00000
    152     -16.4285      1.00000
    153     -16.2828      1.00000
    154     -16.2335      1.00000
    155     -16.2234      1.00000
    156     -16.1245      1.00000
    157     -16.1033      1.00000
    158     -16.0534      1.00000
    159     -15.9897      1.00000
    160     -15.9761      1.00000
    161     -15.9641      1.00000
    162     -15.9544      1.00000
    163     -15.9522      1.00000
    164     -15.9441      1.00000
    165     -15.9216      1.00000
    166     -15.9073      1.00000
    167     -15.8984      1.00000
    168     -15.8813      1.00000
    169     -15.8740      1.00000
    170     -15.8701      1.00000
    171     -15.8580      1.00000
    172     -15.8441      1.00000
    173     -15.8384      1.00000
    174     -15.8318      1.00000
    175     -15.8079      1.00000
    176     -15.8034      1.00000
    177     -15.7781      1.00000
    178     -15.7508      1.00000
    179     -15.6959      1.00000
    180     -15.6766      1.00000
    181     -15.6580      1.00000
    182     -15.6524      1.00000
    183     -15.6403      1.00000
    184     -15.6363      1.00000
    185     -15.6266      1.00000
    186     -15.6019      1.00000
    187     -15.5759      1.00000
    188     -15.5695      1.00000
    189     -15.5605      1.00000
    190     -15.5460      1.00000
    191     -15.5341      1.00000
    192     -15.5312      1.00000
    193     -15.5185      1.00000
    194     -15.5033      1.00000
    195     -15.4885      1.00000
    196     -15.4732      1.00000
    197     -15.4660      1.00000
    198     -15.4567      1.00000
    199     -15.4397      1.00000
    200     -15.4373      1.00000
    201     -15.4279      1.00000
    202     -15.4048      1.00000
    203     -15.3956      1.00000
    204     -15.3703      1.00000
    205     -15.3454      1.00000
    206     -15.3303      1.00000
    207     -15.3018      1.00000
    208     -15.1576      1.00000
    209     -15.0898      1.00000
    210     -15.0464      1.00000
    211     -15.0370      1.00000
    212     -13.3902      1.00000
    213      -6.3372      1.00000
    214      -6.0549      1.00000
    215      -4.1729      1.00000
    216      -3.0482      1.00000
    217      -3.0270      1.00000
    218      -3.0193      1.00000
    219      -2.9892      1.00000
    220      -2.9741      1.00000
    221      -2.9705      1.00000
    222      -2.9662      1.00000
    223      -2.9602      1.00000
    224      -2.9234      1.00000
    225      -2.9085      1.00000
    226      -2.8970      1.00000
    227      -2.8782      1.00000
    228      -2.8518      1.00000
    229      -2.8408      1.00000
    230      -2.8319      1.00000
    231      -2.7981      1.00000
    232      -2.7723      1.00000
    233      -2.7481      1.00000
    234      -2.7296      1.00000
    235      -2.6310      1.00000
    236      -2.5087      1.00000
    237      -2.5014      1.00000
    238      -2.4284      1.00000
    239      -2.3763      1.00000
    240      -2.3623      1.00000
    241      -2.3284      1.00000
    242      -2.3207      1.00000
    243      -2.2616      1.00000
    244      -2.1751      1.00000
    245      -2.1429      1.00000
    246      -2.1366      1.00000
    247      -2.0872      1.00000
    248      -1.9901      1.00000
    249      -1.9834      1.00000
    250      -1.9744      1.00000
    251      -1.9362      1.00000
    252      -1.9259      1.00000
    253      -1.9167      1.00000
    254      -1.9108      1.00000
    255      -1.9031      1.00000
    256      -1.8952      1.00000
    257      -1.8872      1.00000
    258      -1.8757      1.00000
    259      -1.8687      1.00000
    260      -1.8564      1.00000
    261      -1.8294      1.00000
    262      -1.8097      1.00000
    263      -1.7869      1.00000
    264      -1.7731      1.00000
    265      -1.7585      1.00000
    266      -1.7458      1.00000
    267      -1.7185      1.00000
    268      -1.7084      1.00000
    269      -1.7048      1.00000
    270      -1.6653      1.00000
    271      -1.6542      1.00000
    272      -1.6509      1.00000
    273      -1.6274      1.00000
    274      -1.6086      1.00000
    275      -1.5828      1.00000
    276      -1.5755      1.00000
    277      -1.5630      1.00000
    278      -1.4617      1.00000
    279      -1.4337      1.00000
    280      -1.4238      1.00000
    281      -1.4099      1.00000
    282      -1.3617      1.00000
    283      -1.3582      1.00000
    284      -1.3313      1.00000
    285      -1.3049      1.00000
    286      -1.2857      1.00000
    287      -1.2749      1.00000
    288      -1.2530      1.00000
    289      -1.2374      1.00000
    290      -1.2300      1.00000
    291      -1.2190      1.00000
    292      -1.2058      1.00000
    293      -1.1973      1.00000
    294      -1.1846      1.00000
    295      -1.1641      1.00000
    296      -1.1535      1.00000
    297      -1.1275      1.00000
    298      -1.1156      1.00000
    299      -1.1116      1.00000
    300      -1.1052      1.00000
    301      -1.0854      1.00000
    302      -1.0744      1.00000
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    304      -1.0527      1.00000
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    315      -0.9037      1.00000
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    318      -0.8139      1.00000
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    336      -0.1103      1.00000
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    418       1.9752      1.00000
    419       1.9834      1.00000
    420       1.9963      1.00000
    421       2.0074      1.00000
    422       2.0287      1.00000
    423       2.0839      1.00000
    424       2.1237      1.00000
    425       2.1431      1.00000
    426       2.1635      1.00000
    427       4.9238      0.00000
    428       6.0142      0.00000
    429       6.3561      0.00000
    430       6.4612      0.00000
    431       6.7508      0.00000
    432       6.8869      0.00000
    433       6.9062      0.00000
    434       6.9206      0.00000
    435       6.9473      0.00000
    436       6.9537      0.00000
    437       6.9653      0.00000
    438       6.9740      0.00000
    439       6.9915      0.00000
    440       7.0505      0.00000
    441       7.0814      0.00000
    442       7.0893      0.00000
    443       7.0957      0.00000
    444       7.1097      0.00000
    445       7.1171      0.00000
    446       7.1283      0.00000
    447       7.1377      0.00000
    448       7.1441      0.00000
    449       7.1497      0.00000
    450       7.1720      0.00000
    451       7.1902      0.00000
    452       7.1914      0.00000
    453       7.2082      0.00000
    454       7.2258      0.00000
    455       7.2544      0.00000
    456       7.2632      0.00000
    457       7.2687      0.00000
    458       7.2829      0.00000
    459       7.2939      0.00000
    460       7.3038      0.00000
    461       7.3295      0.00000
    462       7.3507      0.00000
    463       7.3595      0.00000
    464       7.3778      0.00000
    465       7.4038      0.00000
    466       7.4258      0.00000
    467       7.4358      0.00000
    468       7.4422      0.00000
    469       7.4548      0.00000
    470       7.4799      0.00000
    471       7.4921      0.00000
    472       7.5072      0.00000
    473       7.5173      0.00000
    474       7.5375      0.00000
    475       7.5567      0.00000
    476       7.5608      0.00000
    477       7.5838      0.00000
    478       7.5976      0.00000
    479       7.6018      0.00000
    480       7.6104      0.00000
    481       7.6186      0.00000
    482       7.6327      0.00000
    483       7.6589      0.00000
    484       7.6861      0.00000
    485       7.7013      0.00000
    486       7.7174      0.00000
    487       7.7355      0.00000
    488       7.7666      0.00000
    489       7.7806      0.00000
    490       7.8625      0.00000
    491       7.8720      0.00000
    492       7.8754      0.00000
    493       7.8861      0.00000
    494       7.8998      0.00000
    495       7.9132      0.00000
    496       7.9356      0.00000
    497       7.9484      0.00000
    498       7.9669      0.00000
    499       7.9725      0.00000
    500       7.9938      0.00000
    501       8.0141      0.00000
    502       8.0374      0.00000
    503       8.0532      0.00000
    504       8.0949      0.00000
    505       8.1604      0.00000
    506       8.2306      0.00000
    507       8.2702      0.00000
    508       8.2892      0.00000
    509       8.3017      0.00000
    510       8.3316      0.00000
    511       8.3383      0.00000
    512       8.3670      0.00000
    513       8.3774      0.00000
    514       8.3956      0.00000
    515       8.4047      0.00000
    516       8.4223      0.00000
    517       8.4483      0.00000
    518       8.4579      0.00000
    519       8.4793      0.00000
    520       8.4976      0.00000
    521       8.5723      0.00000
    522       8.5971      0.00000
    523       8.5993      0.00000
    524       8.6369      0.00000
    525       8.6505      0.00000
    526       8.7305      0.00000
    527       8.8284      0.00000
    528       8.8338      0.00000
    529       8.8847      0.00000
    530       8.8929      0.00000
    531       8.9415      0.00000
    532       8.9867      0.00000
    533       9.0144      0.00000
    534       9.0235      0.00000
    535       9.0499      0.00000
    536       9.1125      0.00000
    537       9.1503      0.00000
    538       9.1886      0.00000
    539       9.1924      0.00000
    540       9.2276      0.00000
    541       9.2307      0.00000
    542       9.2626      0.00000
    543       9.2919      0.00000
    544       9.3658      0.00000
    545       9.3680      0.00000
    546       9.4955      0.00000
    547       9.5279      0.00000
    548       9.6881      0.00000
    549       9.7073      0.00000
    550       9.7776      0.00000
    551       9.8077      0.00000
    552       9.8288      0.00000
    553       9.8457      0.00000
    554       9.8904      0.00000
    555       9.8961      0.00000
    556       9.9103      0.00000
    557       9.9314      0.00000
    558       9.9660      0.00000
    559       9.9712      0.00000
    560      10.0144      0.00000
    561      10.0498      0.00000
    562      10.0726      0.00000
    563      10.0967      0.00000
    564      10.1446      0.00000
    565      10.1706      0.00000
    566      10.1917      0.00000
    567      10.2191      0.00000
    568      10.2360      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.826 -19.155   0.021   0.010  -0.000  -0.028  -0.010  -0.000
-19.155   7.124   0.013   0.003   0.000   0.002   0.001  -0.000
  0.021   0.013 -23.119   0.042  -0.003   7.519  -0.030   0.002
  0.010   0.003   0.042 -23.166  -0.003  -0.030   7.553   0.002
 -0.000   0.000  -0.003  -0.003 -23.170   0.002   0.002   7.556
 -0.028   0.002   7.519  -0.030   0.002   6.408   0.013  -0.001
 -0.010   0.001  -0.030   7.553   0.002   0.013   6.391  -0.001
 -0.000  -0.000   0.002   0.002   7.556  -0.001  -0.001   6.386
 -0.002  -0.001  -0.001  -0.000   0.013   0.000   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.004  -0.007  -0.020   0.003  -0.000   0.012  -0.003   0.000
 -0.002  -0.001  -0.000   0.000  -0.001   0.000  -0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.001   0.023   0.004  -0.001
 -0.002  -0.001  -0.001  -0.000   0.016   0.000   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.005  -0.009  -0.025   0.004  -0.000   0.014  -0.004   0.000
 -0.003  -0.001  -0.000   0.000  -0.001   0.000  -0.000  -0.004
 -0.016  -0.011  -0.050  -0.017   0.002   0.028   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.826 -19.154   0.022   0.010   0.000  -0.028  -0.010  -0.000
-19.154   7.123   0.013   0.003   0.000   0.002   0.001  -0.000
  0.022   0.013 -23.118   0.042  -0.003   7.518  -0.031   0.002
  0.010   0.003   0.042 -23.165  -0.003  -0.031   7.552   0.002
  0.000   0.000  -0.003  -0.003 -23.169   0.002   0.002   7.555
 -0.028   0.002   7.518  -0.031   0.002   6.408   0.013  -0.001
 -0.010   0.001  -0.031   7.552   0.002   0.013   6.391  -0.001
 -0.000  -0.000   0.002   0.002   7.555  -0.001  -0.001   6.387
 -0.002  -0.001  -0.001  -0.000   0.013   0.000  -0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015  -0.000
 -0.004  -0.007  -0.020   0.003  -0.000   0.012  -0.003   0.000
 -0.002  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.001   0.023   0.004  -0.001
 -0.002  -0.001  -0.001  -0.000   0.016   0.000  -0.000  -0.015
  0.026   0.022   0.033   0.023  -0.000  -0.015  -0.018  -0.000
 -0.005  -0.009  -0.025   0.003  -0.000   0.015  -0.004   0.000
 -0.002  -0.001  -0.000   0.000  -0.001  -0.000  -0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.002   0.029   0.006  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.015  -0.001  -0.032   0.002  -0.034   0.013
 -0.135   1.558  -0.005  -0.002  -0.000  -0.118  -0.012  -0.003  -0.035   0.519  -0.285  -0.018  -0.321   0.023  -0.323   0.187
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.003  -0.081   0.042   0.001   0.095  -0.003   0.071  -0.036
  0.000  -0.002   0.000   1.963   0.000   0.003  -0.081  -0.000   0.001   0.000   0.016  -0.000   0.062  -0.001  -0.002  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.001   0.001   0.048  -0.005  -0.020  -0.001  -0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.232   0.024  -0.002   0.012  -0.450   0.208   0.007   0.461  -0.007   0.287  -0.129
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.191  -0.001   0.005  -0.040   0.053  -0.001   0.301  -0.003   0.024  -0.032
  0.000  -0.003  -0.000  -0.000  -0.082  -0.002  -0.001   0.206   0.056   0.007   0.006   0.315  -0.024  -0.042  -0.004  -0.004
 -0.002  -0.035   0.003   0.001   0.022   0.012   0.005   0.056   3.154  -0.044   0.071   0.617   0.139  -1.881   0.025  -0.049
  0.038   0.519  -0.081   0.000   0.001  -0.450  -0.040   0.007  -0.044   4.265  -0.655  -0.028  -1.334   0.025  -2.650   0.410
 -0.015  -0.285   0.042   0.016   0.001   0.208   0.053   0.006   0.071  -0.655   8.459   0.041   0.546  -0.049   0.406  -5.503
 -0.001  -0.018   0.001  -0.000   0.048   0.007  -0.001   0.315   0.617  -0.028   0.041   3.248  -0.040  -0.394   0.017  -0.027
 -0.032  -0.321   0.095   0.062  -0.005   0.461   0.301  -0.024   0.139  -1.334   0.546  -0.040  10.323  -0.096   0.867  -0.378
  0.002   0.023  -0.003  -0.001  -0.020  -0.007  -0.003  -0.042  -1.881   0.025  -0.049  -0.394  -0.096   1.127  -0.015   0.034
 -0.034  -0.323   0.071  -0.002  -0.001   0.287   0.024  -0.004   0.025  -2.650   0.406   0.017   0.867  -0.015   1.674  -0.267
  0.013   0.187  -0.036  -0.015  -0.001  -0.129  -0.032  -0.004  -0.049   0.410  -5.503  -0.027  -0.378   0.034  -0.267   3.622
  0.001   0.011  -0.001   0.000  -0.045  -0.004   0.001  -0.210  -0.396   0.017  -0.026  -2.061   0.028   0.256  -0.011   0.018
  0.028   0.203  -0.080  -0.055   0.004  -0.291  -0.208   0.016  -0.095   0.864  -0.380   0.028  -6.836   0.067  -0.580   0.268
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.001  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.003  -0.001   0.001  -0.003  -0.001  -0.001   0.001
  0.000   0.003  -0.000  -0.000  -0.000  -0.001  -0.001  -0.000   0.003   0.004  -0.002   0.001  -0.005  -0.001  -0.002   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.001   0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.001   0.000   0.000  -0.001  -0.002   0.001  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.001  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.314   1.693  10.237
    2        2.253   6.322   1.785  10.360
    3        2.256   6.327   1.794  10.376
    4        2.229   6.318   1.614  10.161
    5        2.229   6.319   1.615  10.163
    6        2.233   6.319   1.701  10.253
    7        2.230   6.320   1.618  10.168
    8        2.229   6.318   1.614  10.161
    9        2.250   6.324   1.765  10.339
   10        2.235   6.315   1.676  10.226
   11        2.230   6.302   1.668  10.201
   12        2.230   6.319   1.624  10.173
   13        2.232   6.325   1.627  10.184
   14        2.229   6.318   1.619  10.166
   15        2.228   6.316   1.622  10.166
   16        2.229   6.316   1.614  10.158
   17        2.230   6.320   1.621  10.171
   18        2.235   6.336   1.660  10.231
   19        2.233   6.328   1.649  10.211
   20        2.233   6.325   1.631  10.188
   21        2.233   6.327   1.632  10.192
   22        2.229   6.317   1.623  10.169
   23        2.228   6.316   1.615  10.159
   24        2.234   6.329   1.650  10.213
   25        2.229   6.318   1.612  10.159
   26        2.228   6.316   1.621  10.165
   27        2.253   6.329   1.779  10.362
   28        2.229   6.318   1.625  10.172
   29        2.231   6.322   1.627  10.180
   30        2.231   6.302   1.678  10.211
   31        2.230   6.318   1.619  10.167
   32        2.229   6.317   1.618  10.164
   33        2.234   6.313   1.668  10.215
   34        2.230   6.319   1.619  10.167
   35        2.231   6.321   1.620  10.172
   36        1.587   3.532   0.000   5.120
   37        1.579   3.525   0.000   5.105
   38        1.575   3.528   0.000   5.103
   39        1.576   3.553   0.000   5.129
   40        1.576   3.548   0.000   5.124
   41        1.577   3.554   0.000   5.131
   42        1.575   3.550   0.000   5.125
   43        1.576   3.552   0.000   5.128
   44        1.577   3.551   0.000   5.127
   45        1.617   3.332   0.000   4.949
   46        1.596   3.496   0.000   5.092
   47        1.584   3.561   0.000   5.145
   48        1.574   3.547   0.000   5.121
   49        1.575   3.552   0.000   5.126
   50        1.576   3.550   0.000   5.126
   51        1.577   3.555   0.000   5.132
   52        1.575   3.551   0.000   5.127
   53        1.575   3.547   0.000   5.123
   54        1.588   3.532   0.000   5.120
   55        1.575   3.551   0.000   5.126
   56        1.576   3.552   0.000   5.127
   57        1.575   3.525   0.000   5.100
   58        1.577   3.551   0.000   5.128
   59        1.577   3.550   0.000   5.127
   60        1.580   3.531   0.000   5.111
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.317   0.000   4.936
   64        1.576   3.552   0.000   5.128
   65        1.575   3.549   0.000   5.124
   66        1.583   3.566   0.000   5.149
   67        1.575   3.546   0.000   5.121
   68        1.576   3.550   0.000   5.126
   69        1.596   3.496   0.000   5.092
   70        1.576   3.554   0.000   5.131
   71        1.574   3.548   0.000   5.122
   72        1.577   3.552   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.553   0.000   5.129
   75        1.575   3.545   0.000   5.120
   76        1.576   3.551   0.000   5.126
   77        1.577   3.551   0.000   5.128
   78        1.577   3.554   0.000   5.131
   79        1.576   3.553   0.000   5.129
   80        1.576   3.547   0.000   5.123
   81        1.580   3.549   0.000   5.130
   82        1.577   3.560   0.000   5.138
   83        1.579   3.567   0.000   5.146
   84        1.576   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.550   0.000   5.126
   87        1.577   3.549   0.000   5.127
   88        1.577   3.551   0.000   5.127
   89        1.577   3.548   0.000   5.125
   90        1.578   3.555   0.000   5.133
   91        1.577   3.556   0.000   5.132
   92        1.575   3.548   0.000   5.123
   93        1.575   3.550   0.000   5.125
   94        1.576   3.544   0.000   5.120
   95        1.576   3.551   0.000   5.127
   96        1.577   3.553   0.000   5.130
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.126
   99        1.580   3.546   0.000   5.125
  100        1.577   3.548   0.000   5.125
  101        1.576   3.552   0.000   5.128
  102        1.578   3.562   0.000   5.140
  103        1.577   3.553   0.000   5.131
  104        1.576   3.551   0.000   5.127
  105        1.578   3.566   0.000   5.144
  106        1.576   3.548   0.000   5.124
  107        1.576   3.553   0.000   5.130
--------------------------------------------------
tot        191.825 476.222  57.815 725.863



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.003
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24        0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.013   0.000   0.013
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.015   0.000   0.015
   46        0.001   0.010   0.000   0.011
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.003
   49        0.000  -0.000   0.000  -0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.017   0.000  -0.017
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.008
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.015   0.000  -0.015
   64        0.000   0.000   0.000   0.000
   65        0.000   0.008   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000  -0.000   0.000  -0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.003
 
    CHARGE:  cpu time    0.1445: real time    0.1449
    FORLOC:  cpu time    0.0344: real time    0.0345
    FORHF :  cpu time  114.2838: real time  115.5194
    FORNL :  cpu time    0.8419: real time    0.8426
    STRESS:  cpu time    2.4233: real time    2.4245
    FORCOR:  cpu time    0.4307: real time    0.4388
    FORHAR:  cpu time    0.0479: real time    0.0483
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21530.48909-21431.35286-14969.53205   184.69992   328.59361   391.58471
  Hartree  7253.48493  7304.36108 11513.20595    74.67307   197.49576   240.08806
  E(xc)   -3310.97346 -3310.81970 -3309.77325     0.34416     0.27555     0.31744
  Local      -9.77500  -153.90458-10771.78834  -237.44818  -515.57177  -622.34552
  n-local -1038.83532 -1039.04392 -1036.27100    -2.11333    -2.60102    -3.34441
  augment  2306.71526  2306.37928  2302.18655    -1.35628     0.14471     0.61598
  Kinetic 15838.03302 15832.64924 15787.36362   -18.78349    -6.70965    -4.06581
  Fock    -2681.27380 -2681.35866 -2681.17304    -0.49527    -1.11384    -1.44118
  -------------------------------------------------------------------------------------
  Total      -3.87022    -3.84689     3.46166    -0.47939     0.51336     1.40927
  in kB      -5.05020    -5.01976     4.51708    -0.62556     0.66987     1.83893
  external pressure =       -1.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.154E+02 0.898E+02 -.329E+01   0.153E+02 -.906E+02 0.364E+01   -.106E-01 -.266E+01 -.561E+00   -.138E-01 0.156E-01 0.521E-02
   0.171E+02 -.199E+03 0.911E+01   -.172E+02 0.197E+03 -.104E+02   -.567E-01 -.213E+01 -.167E+01   -.141E-01 -.247E-01 0.221E-02
   0.192E+03 -.374E+01 -.184E+02   -.189E+03 0.392E+01 0.200E+02   0.202E+01 0.282E+00 0.163E+01   0.763E-02 0.881E-02 0.257E-02
   0.266E+02 0.544E+02 0.719E+01   -.266E+02 -.544E+02 -.699E+01   0.320E-01 0.205E+00 0.199E+00   0.101E-02 0.621E-02 0.482E-02
   0.458E+02 -.546E+02 -.272E+01   -.455E+02 0.545E+02 0.266E+01   0.418E+00 -.176E+00 -.246E-02   0.354E-02 -.149E-01 -.303E-02
   -.832E+02 0.347E+01 0.326E+01   0.841E+02 -.341E+01 -.366E+01   0.264E+01 -.147E+00 0.488E+00   0.850E-02 0.731E-02 -.435E-03
   -.126E+02 0.198E+02 0.207E+00   0.128E+02 -.202E+02 -.450E+00   0.313E+00 -.291E+00 0.342E-01   0.118E-01 0.407E-02 0.124E-02
   -.542E+02 -.328E+02 -.442E+01   0.541E+02 0.327E+02 0.438E+01   0.135E+00 -.595E-01 -.138E+00   0.961E-02 -.113E-01 -.274E-04
   0.125E+02 0.585E+01 -.290E+03   -.130E+02 -.492E+01 0.287E+03   -.397E+00 0.142E+01 -.164E+01   -.110E-01 -.853E-02 0.133E-02
   -.142E+01 0.775E+02 -.146E+03   0.129E+01 -.794E+02 0.147E+03   -.152E+00 -.172E+01 0.120E+01   -.156E-01 0.195E-01 -.444E-02
   -.550E+01 -.960E+02 -.468E+02   0.536E+01 0.931E+02 0.457E+02   -.219E+00 -.221E+01 -.238E+00   -.953E-02 -.909E-02 0.536E-02
   0.465E+02 -.292E+02 -.436E+02   -.464E+02 0.293E+02 0.440E+02   -.150E+00 0.608E-01 0.167E+00   0.632E-02 -.114E-01 0.158E-02
   0.383E+02 0.248E+02 -.627E+02   -.385E+02 -.250E+02 0.625E+02   -.327E+00 -.145E+00 -.279E+00   0.490E-02 0.178E-01 -.347E-02
   0.206E+02 0.128E+01 -.191E+02   -.205E+02 -.138E+01 0.191E+02   0.719E-01 -.247E-01 0.510E-01   0.206E-02 -.539E-02 -.473E-02
   -.522E+02 -.254E+02 -.297E+02   0.519E+02 0.254E+02 0.301E+02   -.199E+00 -.113E-01 0.443E+00   0.550E-02 -.121E-02 0.287E-02
   -.157E+02 0.244E+02 -.420E+02   0.161E+02 -.245E+02 0.418E+02   0.155E+00 -.178E+00 -.309E+00   0.900E-02 0.126E-01 -.356E-02
   -.264E+02 -.459E+01 -.149E+02   0.263E+02 0.447E+01 0.151E+02   0.232E-01 -.170E+00 0.408E-01   0.106E-01 -.124E-01 -.978E-03
   0.224E+02 -.235E+02 -.172E+01   -.215E+02 0.229E+02 0.170E+01   0.619E+00 -.533E+00 -.170E+00   -.707E-02 -.565E-02 0.126E-02
   0.430E+01 0.201E+02 0.663E+01   -.480E+01 -.193E+02 -.613E+01   -.704E+00 0.654E+00 0.142E+00   -.146E-01 0.184E-01 -.549E-02
   0.287E+02 0.736E+01 -.290E+00   -.285E+02 -.723E+01 0.390E+00   0.206E+00 0.399E-01 0.155E+00   -.668E-02 -.128E-01 -.291E-02
   0.120E+02 -.209E+02 0.196E+01   -.122E+02 0.209E+02 -.191E+01   0.260E+00 -.553E-01 -.202E+00   0.120E-01 -.315E-02 -.825E-03
   0.265E+01 0.278E+02 0.189E+02   -.280E+01 -.277E+02 -.186E+02   -.620E-01 0.257E+00 0.264E+00   0.150E-01 0.115E-01 -.172E-02
   0.105E+01 -.267E+01 0.203E+01   -.105E+01 0.262E+01 -.205E+01   0.102E+00 -.459E-01 0.569E-01   0.859E-02 -.115E-01 0.244E-02
   -.196E+02 0.683E-01 -.598E+01   0.187E+02 0.362E+00 0.545E+01   -.574E+00 0.832E+00 -.219E+00   -.320E-02 0.405E-02 -.242E-02
   -.479E-01 0.207E+01 -.800E+00   0.371E+00 -.243E+01 0.974E+00   0.352E+00 -.319E+00 -.810E-01   -.665E-03 0.151E-01 -.426E-02
   -.234E+02 -.105E+02 -.129E+02   0.232E+02 0.107E+02 0.127E+02   -.826E-01 -.177E+00 -.111E+00   -.218E-02 -.193E-01 -.110E-02
   -.943E+01 -.926E+01 0.302E+03   0.873E+01 0.971E+01 -.300E+03   -.153E+01 0.325E+00 0.164E+01   -.109E-01 0.167E-01 0.128E-02
   0.217E+02 0.562E+02 0.287E+02   -.216E+02 -.561E+02 -.293E+02   0.350E-01 0.140E+00 -.426E+00   -.157E-01 0.717E-02 0.189E-02
   0.282E+02 -.493E+02 0.456E+02   -.282E+02 0.493E+02 -.459E+02   0.156E-01 -.352E-01 -.299E+00   -.981E-02 -.209E-01 -.164E-02
   0.122E+03 0.541E+01 0.474E+02   -.119E+03 -.511E+01 -.464E+02   0.247E+01 0.246E+00 0.152E+00   0.107E-01 0.144E-01 0.427E-02
   0.706E-01 0.241E+02 0.151E+02   -.275E+00 -.243E+02 -.153E+02   0.247E+00 -.429E-01 -.234E-01   0.105E-01 0.153E-02 0.939E-03
   0.742E+00 -.298E+02 0.220E+02   -.735E+00 0.297E+02 -.221E+02   0.216E+00 -.191E+00 0.882E-01   0.109E-01 -.125E-01 -.366E-03
   -.848E+02 -.685E+01 0.144E+03   0.868E+02 0.659E+01 -.146E+03   0.158E+01 0.307E-01 -.122E+01   -.188E-02 0.145E-01 0.530E-03
   -.257E+02 0.294E+02 0.325E+02   0.259E+02 -.294E+02 -.326E+02   0.276E+00 0.484E-01 0.825E-01   0.427E-02 0.221E-02 0.120E-02
   -.358E+02 -.423E+02 0.638E+02   0.358E+02 0.425E+02 -.634E+02   0.133E+00 0.137E+00 0.396E+00   -.675E-03 -.178E-01 -.912E-02
   0.165E+02 0.122E+02 -.133E+03   -.175E+02 -.117E+02 0.137E+03   0.864E+00 -.587E+00 -.395E+01   -.105E-01 0.393E-02 -.425E-02
   -.500E+01 0.890E+02 0.765E+02   0.554E+01 -.977E+02 -.838E+02   -.536E+00 0.773E+01 0.643E+01   -.441E-02 0.631E-02 0.482E-03
   0.120E+01 -.406E+02 0.665E+02   -.241E+00 0.387E+02 -.748E+02   -.936E+00 0.169E+01 0.731E+01   -.164E-02 -.135E-01 0.344E-03
   0.433E+02 0.620E-01 0.603E+02   -.439E+02 -.114E+00 -.678E+02   0.532E+00 -.469E-01 0.657E+01   0.404E-02 0.703E-02 0.245E-02
   0.183E+02 0.174E+02 0.828E+02   -.188E+02 -.179E+02 -.899E+02   0.459E+00 0.524E+00 0.626E+01   -.230E-02 0.202E-02 -.514E-02
   0.175E+02 -.160E+02 0.883E+02   -.176E+02 0.163E+02 -.956E+02   0.107E+00 -.268E+00 0.634E+01   -.117E-02 -.643E-02 -.601E-03
   -.310E+02 0.331E+01 0.734E+02   0.309E+02 -.335E+01 -.804E+02   0.419E-01 -.989E-02 0.616E+01   -.173E-02 0.644E-02 -.257E-02
   -.825E+01 0.191E+02 0.890E+02   0.805E+01 -.201E+02 -.959E+02   0.191E+00 0.775E+00 0.595E+01   0.333E-02 0.133E-02 0.115E-03
   -.112E+02 -.114E+02 0.941E+02   0.103E+02 0.112E+02 -.102E+03   0.804E+00 0.106E+00 0.687E+01   -.297E-03 -.892E-02 0.198E-02
   0.161E+03 0.832E+02 -.115E+02   -.197E+03 -.120E+03 0.407E+01   0.314E+02 0.330E+02 0.675E+01   -.561E-02 -.202E-02 -.777E-03
   -.219E+02 0.274E+03 -.178E+03   0.224E+02 -.293E+03 0.191E+03   -.425E+00 0.166E+02 -.109E+02   -.111E-01 0.853E-02 0.587E-02
   0.479E+01 0.567E+02 -.771E+02   -.538E+01 -.667E+02 0.824E+02   0.543E+00 0.875E+01 -.468E+01   -.927E-02 -.510E-02 0.988E-02
   0.657E+02 -.346E+02 -.125E+03   -.684E+02 0.343E+02 0.133E+03   0.233E+01 0.222E+00 -.679E+01   0.646E-02 -.221E-02 0.238E-03
   0.880E+02 0.336E+02 -.123E+03   -.916E+02 -.323E+02 0.130E+03   0.316E+01 -.111E+01 -.622E+01   0.266E-02 0.705E-02 0.231E-02
   0.548E+01 0.336E+00 -.999E+02   -.477E+01 -.220E+00 0.107E+03   -.740E+00 -.674E-01 -.664E+01   0.816E-02 -.283E-02 -.472E-04
   -.233E+02 -.198E+02 -.112E+03   0.214E+02 0.200E+02 0.120E+03   0.168E+01 -.240E+00 -.714E+01   0.347E-02 -.292E-02 0.161E-02
   -.322E+02 0.290E+02 -.979E+02   0.325E+02 -.296E+02 0.104E+03   -.356E+00 0.528E+00 -.562E+01   0.786E-02 0.779E-02 0.893E-03
   -.155E+02 0.371E+01 -.104E+03   0.158E+02 -.456E+01 0.112E+03   -.214E+00 0.840E+00 -.656E+01   0.687E-02 -.272E-02 -.397E-03
   -.781E+01 -.801E+01 0.142E+03   0.667E+01 0.812E+01 -.147E+03   0.959E+00 -.537E-01 0.455E+01   -.163E-01 0.134E-01 -.172E-02
   -.691E+01 0.395E+02 -.696E+02   0.723E+01 -.400E+02 0.762E+02   -.260E+00 0.505E+00 -.572E+01   -.538E-02 0.873E-02 0.428E-02
   0.383E+01 -.493E+02 -.596E+02   -.374E+01 0.502E+02 0.669E+02   -.877E-01 -.680E+00 -.649E+01   -.389E-02 -.100E-01 -.834E-02
   0.357E+02 -.228E+01 -.681E+02   -.334E+02 0.189E+01 0.764E+02   -.198E+01 0.346E+00 -.735E+01   0.474E-02 0.848E-02 0.242E-02
   0.103E+02 0.180E+02 -.924E+02   -.987E+01 -.176E+02 0.100E+03   -.387E+00 -.317E+00 -.663E+01   0.902E-03 0.105E-02 0.257E-02
   0.709E+01 -.124E+02 -.889E+02   -.662E+01 0.116E+02 0.964E+02   -.390E+00 0.785E+00 -.655E+01   0.171E-02 -.759E-02 0.261E-02
   -.908E+02 0.189E+01 -.715E+02   0.997E+02 -.222E+01 0.781E+02   -.773E+01 0.333E+00 -.578E+01   -.549E-03 0.735E-02 0.394E-03
   -.167E+02 0.305E+01 -.940E+02   0.178E+02 -.211E+01 0.102E+03   -.914E+00 -.899E+00 -.656E+01   0.725E-02 0.292E-02 0.256E-02
   -.186E+02 -.528E+01 -.819E+02   0.193E+02 0.439E+01 0.887E+02   -.659E+00 0.806E+00 -.603E+01   0.528E-02 -.797E-02 -.225E-02
   -.751E+02 -.182E+03 -.105E+02   0.107E+03 0.223E+03 0.181E+02   -.285E+02 -.366E+02 -.680E+01   -.856E-02 0.333E-02 0.386E-02
   0.255E+02 0.283E+02 0.111E+03   -.261E+02 -.268E+02 -.119E+03   0.435E+00 -.128E+01 0.689E+01   -.538E-02 0.908E-02 0.501E-02
   0.303E+02 -.598E+02 0.124E+03   -.295E+02 0.618E+02 -.132E+03   -.824E+00 -.174E+01 0.729E+01   -.561E-02 -.140E-01 -.167E-02
   -.496E+02 -.638E+01 0.711E+02   0.591E+02 0.710E+01 -.758E+02   -.827E+01 -.677E+00 0.407E+01   0.894E-02 0.867E-02 0.115E-02
   -.270E+01 0.266E+02 0.104E+03   0.330E+01 -.277E+02 -.112E+03   -.492E+00 0.104E+01 0.652E+01   0.736E-02 0.539E-03 0.266E-02
   -.117E+02 -.226E+02 0.961E+02   0.131E+02 0.235E+02 -.103E+03   -.112E+01 -.709E+00 0.623E+01   0.529E-02 -.331E-02 -.857E-03
   -.278E+03 0.341E+02 0.177E+03   0.297E+03 -.362E+02 -.189E+03   -.166E+02 0.186E+01 0.110E+02   -.247E-02 -.489E-03 -.406E-03
   -.290E+02 0.189E+02 0.102E+03   0.298E+02 -.177E+02 -.109E+03   -.634E+00 -.107E+01 0.598E+01   0.167E-02 0.787E-02 0.366E-02
   -.457E+02 -.949E+02 0.118E+03   0.457E+02 0.989E+02 -.124E+03   0.132E+00 -.354E+01 0.558E+01   0.346E-02 -.564E-02 -.155E-02
   0.387E+01 -.427E+02 0.179E+03   -.336E+01 0.438E+02 -.189E+03   -.380E+00 -.110E+01 0.880E+01   -.104E-01 -.223E-02 -.432E-02
   -.139E+02 0.294E+02 0.166E+03   0.158E+02 -.288E+02 -.174E+03   -.162E+01 -.302E+00 0.707E+01   -.105E-01 0.139E-02 -.520E-02
   0.142E+02 -.960E+00 0.996E+02   -.144E+02 0.137E+01 -.105E+03   0.162E+00 -.274E+00 0.507E+01   -.713E-02 -.812E-02 -.335E-04
   0.359E+02 -.222E+02 0.130E+03   -.382E+02 0.223E+02 -.138E+03   0.195E+01 -.168E+00 0.739E+01   0.874E-02 -.499E-02 0.325E-02
   0.343E+02 0.171E+02 0.105E+03   -.365E+02 -.167E+02 -.112E+03   0.194E+01 -.345E+00 0.544E+01   0.919E-02 0.640E-02 -.103E-02
   0.541E+01 0.515E+01 0.102E+03   -.618E+01 -.555E+01 -.109E+03   0.689E+00 0.257E+00 0.612E+01   0.593E-02 -.465E-02 0.120E-02
   -.169E+02 -.299E+02 0.156E+03   0.159E+02 0.311E+02 -.165E+03   0.909E+00 -.108E+01 0.737E+01   0.113E-02 -.112E-03 -.813E-03
   0.614E+01 0.284E+02 0.135E+03   -.879E+01 -.287E+02 -.142E+03   0.238E+01 0.317E+00 0.611E+01   -.119E-04 0.118E-01 0.659E-03
   -.156E+02 -.698E+01 0.111E+03   0.161E+02 0.768E+01 -.119E+03   -.421E+00 -.556E+00 0.663E+01   0.732E-02 -.441E-02 -.778E-03
   -.139E+02 -.788E+01 -.135E+03   0.145E+02 0.842E+01 0.150E+03   -.465E+00 -.469E+00 -.130E+02   -.583E-02 0.381E-02 -.623E-02
   0.264E+01 0.874E+00 -.751E+02   -.198E+01 0.124E+00 0.801E+02   -.627E+00 -.766E+00 -.437E+01   -.443E-02 -.276E-02 -.477E-03
   0.116E+02 -.149E+00 -.865E+02   -.117E+02 -.739E+00 0.926E+02   0.546E-01 0.876E+00 -.526E+01   -.393E-02 -.996E-02 -.369E-03
   0.271E+02 -.594E+01 -.918E+02   -.285E+02 0.617E+01 0.100E+03   0.127E+01 -.214E+00 -.715E+01   0.622E-02 0.424E-02 0.117E-02
   0.405E+01 0.499E+01 -.899E+02   -.445E+01 -.461E+01 0.967E+02   0.401E+00 -.199E+00 -.592E+01   0.352E-02 0.258E-02 0.167E-02
   -.124E+02 -.364E+01 -.100E+03   0.136E+02 0.342E+01 0.108E+03   -.108E+01 0.228E+00 -.674E+01   0.806E-02 -.432E-02 0.512E-02
   0.109E+01 -.137E+02 -.640E+02   -.163E+01 0.149E+02 0.688E+02   0.548E+00 -.100E+01 -.425E+01   -.341E-02 0.860E-02 0.241E-04
   -.774E+01 0.206E+02 -.102E+03   0.780E+01 -.218E+02 0.109E+03   -.533E-01 0.936E+00 -.679E+01   0.190E-02 0.256E-02 0.254E-02
   0.177E+01 -.137E+02 -.113E+03   -.269E+01 0.150E+02 0.122E+03   0.821E+00 -.110E+01 -.783E+01   -.482E-02 -.111E-01 0.575E-03
   0.447E+02 -.995E+01 -.166E+03   -.465E+02 0.982E+01 0.175E+03   0.152E+01 0.557E-01 -.785E+01   -.207E-02 -.242E-02 -.945E-03
   0.361E+02 0.209E+02 -.153E+03   -.377E+02 -.205E+02 0.161E+03   0.145E+01 -.311E+00 -.706E+01   -.697E-02 0.610E-02 -.563E-02
   0.232E+02 -.291E+02 -.125E+03   -.235E+02 0.311E+02 0.133E+03   0.784E-01 -.170E+01 -.688E+01   -.349E-02 -.764E-02 0.824E-03
   0.476E+01 -.732E+01 -.101E+03   -.550E+01 0.692E+01 0.107E+03   0.679E+00 0.373E+00 -.522E+01   0.486E-02 -.407E-02 0.279E-02
   0.489E+00 0.365E+01 -.122E+03   -.785E+00 -.302E+01 0.130E+03   0.305E+00 -.571E+00 -.738E+01   0.505E-02 0.919E-02 -.124E-02
   -.588E+00 0.124E+01 -.106E+03   0.824E+00 -.132E+01 0.113E+03   -.344E+00 0.123E+00 -.648E+01   0.575E-04 -.520E-02 -.122E-03
   -.274E+02 0.187E+02 -.169E+03   0.265E+02 -.213E+02 0.177E+03   0.733E+00 0.232E+01 -.714E+01   0.338E-03 -.394E-02 0.490E-02
   -.298E+02 -.764E+01 -.127E+03   0.303E+02 0.104E+02 0.134E+03   -.445E+00 -.252E+01 -.543E+01   0.168E-02 0.844E-02 -.413E-02
   -.144E+02 -.410E+02 -.108E+03   0.140E+02 0.441E+02 0.115E+03   0.338E+00 -.272E+01 -.586E+01   -.551E-03 -.819E-02 0.306E-02
   0.358E+01 0.228E+02 0.136E+03   -.377E+01 -.246E+02 -.151E+03   0.137E+00 0.159E+01 0.130E+02   -.451E-02 -.349E-02 -.255E-03
   0.115E+02 -.354E+01 0.638E+02   -.125E+02 0.384E+01 -.684E+02   0.822E+00 -.250E+00 0.400E+01   -.509E-02 0.710E-02 -.688E-02
   0.975E+00 -.226E+02 0.960E+02   -.738E+00 0.240E+02 -.104E+03   -.165E+00 -.124E+01 0.713E+01   -.159E-02 -.100E-01 0.835E-03
   -.666E+01 -.106E+02 0.872E+02   0.811E+01 0.107E+02 -.932E+02   -.132E+01 -.985E-01 0.527E+01   0.304E-02 -.318E-02 0.340E-03
   0.139E+02 0.181E+02 0.114E+03   -.151E+02 -.191E+02 -.123E+03   0.104E+01 0.893E+00 0.768E+01   -.192E-03 0.453E-02 -.456E-02
   0.271E+00 -.259E+01 0.965E+02   0.852E-01 0.292E+01 -.104E+03   -.221E+00 -.331E+00 0.651E+01   0.389E-02 -.230E-02 -.328E-02
   -.723E+01 -.165E+02 0.712E+02   0.689E+01 0.175E+02 -.758E+02   0.300E+00 -.951E+00 0.402E+01   0.215E-02 0.808E-02 0.174E-02
   -.153E+02 0.811E+01 0.106E+03   0.161E+02 -.842E+01 -.114E+03   -.662E+00 0.284E+00 0.690E+01   0.517E-02 0.616E-02 -.362E-02
   -.950E+01 0.126E+02 0.936E+02   0.952E+01 -.138E+02 -.101E+03   0.223E-01 0.115E+01 0.611E+01   0.624E-02 -.125E-01 -.195E-02
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.268E+02 -.503E+00   0.457E-12 0.568E-13 0.639E-12   -.976E+01 0.110E+02 0.313E-02   0.179E-01 -.355E-02 -.393E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02242      5.48832      2.37273         0.058863     -0.005166      0.034185
      0.01685      9.20223      2.41747        -0.004659      0.025280      0.180135
      4.02724      1.92311      2.34206        -0.120432     -0.096661      0.012881
      3.80158      5.67450      2.39282         0.051294     -0.116408      0.010690
      3.82218      9.45080      2.39386        -0.020762      0.046932     -0.000676
      7.71613      1.89575      2.39505         0.092452      0.092083      0.047219
      7.59413      5.65298      2.41114        -0.060778     -0.047153     -0.140377
      7.59212      9.44614      2.38562        -0.116027     -0.016224      0.002960
     11.28550      0.03942      9.29989        -0.018624      0.159724      0.145385
     11.28602      3.60186      0.05908         0.015541     -0.044104     -0.057986
      0.00742      7.47440     -0.01024         0.124422     -0.124239     -0.008824
      3.76367      0.01120     -0.01549         0.133803      0.029374      0.045450
      3.73502      3.78679      9.55590         0.069079     -0.002514     -0.019169
      3.80591      7.56450      0.01084        -0.027206     -0.098325     -0.009900
      7.51803      0.01379      0.01656        -0.001354     -0.014880     -0.070974
      7.55860      3.78468     -0.01466        -0.032040      0.008325      0.110946
      7.57643      7.55010      0.01262        -0.066939      0.007324      0.123498
      1.96471     11.24801      7.14752         0.050529      0.051957      0.099639
      1.84187      3.86049      7.22650        -0.045363     -0.097738      0.062408
      1.91797      7.55271      7.21086        -0.001588     -0.038490      0.001118
      5.67506      0.00736      7.14170        -0.187761      0.046860      0.071137
      5.64377      3.79877      7.21041        -0.012500     -0.098909     -0.013271
      5.68971      7.54750      7.19548        -0.021373      0.046439     -0.089688
      9.34444      0.06528      7.12542        -0.014851     -0.113422     -0.070675
      9.44462      3.78106      7.16659        -0.017306     -0.007914      0.217600
      9.44621      7.56380      7.18123        -0.014808      0.228351     -0.108642
      1.83119      1.92443      5.02297         0.032241     -0.072423     -0.203323
      1.91551      5.67624      4.76758         0.029462     -0.048895     -0.064025
      1.91780      9.41541      4.76692         0.023464      0.073244      0.053300
      5.75487      1.92350      4.79908        -0.061102     -0.027739     -0.040116
      5.69478      5.66944      4.78937        -0.112550     -0.017701     -0.183377
      5.69952      9.42966      4.78863        -0.064716      0.022754     -0.108280
      9.59641      1.92636      4.71266         0.143507     -0.110596     -0.115487
      9.47786      5.67906      4.79894         0.071691      0.029291     -0.120477
      9.46399      9.46776      4.80936        -0.005998     -0.024372      0.087603
     11.25859      1.80366      0.10029         0.011815     -0.128034     -0.176577
      0.02249      5.70682      0.35228        -0.081659      0.164579      0.075363
      0.03711      9.64607      0.63167        -0.117444     -0.026324      0.024350
      3.79414      1.89963      0.35354        -0.014132     -0.105787      0.058025
      3.75839      5.68015      0.40171         0.059540      0.079481      0.112773
      3.79464      9.44616      0.42839         0.063322      0.008482     -0.076105
      7.58658      1.90363      0.40400         0.018673     -0.050619     -0.034593
      7.56710      5.68477      0.43114         0.014143     -0.070127     -0.079208
      7.52406      9.44526      0.41665         0.051304     -0.047998      0.019751
      0.52353      0.52035      2.22703         0.708561      0.820459      0.326319
      0.04882      3.78028      1.89698         0.006148      0.096206      0.056200
     11.31680      7.49877      2.00571         0.024567      0.047756     -0.018085
      3.73823      0.03527      1.95404         0.029714     -0.013613      0.058973
      3.70526      3.77000      1.96442         0.020921     -0.014418      0.024883
      3.83383      7.55877      1.99894        -0.139863      0.035912     -0.114359
      7.52988      0.01383      1.96494         0.036820     -0.096920     -0.009917
      7.63190      3.78599      1.98914        -0.105933      0.017429     -0.040764
      7.60092      7.56226      1.99760        -0.014630      0.109387      0.023173
      0.08099      1.91948      4.63070        -0.062296      0.064147      0.142516
      0.02711      5.60272      4.37383         0.010734      0.012730      0.053994
      0.02481      9.41990      4.41304        -0.021627      0.040249     -0.111399
      3.54517      1.90326      4.11499         0.036268      0.013246     -0.015048
      3.80071      5.69152      4.36046        -0.056764     -0.006623      0.053103
      3.79895      9.39949      4.36699         0.024953      0.035784     -0.003745
      7.50485      1.90478      4.42838         0.100481      0.053121      0.010711
      7.56401      5.70397      4.38745         0.024606     -0.098586     -0.011591
      7.56911      9.41607      4.36717        -0.021439      0.032253     -0.028498
      1.30830      1.42368      2.44626        -0.620411     -0.888180     -0.229412
      1.91510      5.67755      2.81288        -0.095125     -0.014962     -0.045002
      1.90318      9.45899      2.81046        -0.179471      0.002304     -0.035715
      5.72329      1.94087      2.78257         0.064107     -0.055914      0.005061
      5.68315      5.61609      2.79838         0.033632      0.060445      0.023655
      5.68097      9.47716      2.79408         0.069448      0.013055      0.067585
      9.41929      1.79270      2.87690        -0.005612      0.109454      0.090826
      9.46315      5.65599      2.81337        -0.014638     -0.026687      0.013612
      9.47395      9.54333      2.80655         0.143554     -0.034576     -0.113679
      1.93218     -0.02034      5.21512         0.054601     -0.132961     -0.052150
      1.94570      3.80350      5.24304         0.004031      0.260261      0.072628
      1.90193      7.53543      5.20190        -0.036613      0.095489      0.038783
      5.61260      0.01391      5.17448        -0.001117     -0.036992      0.037073
      5.61074      3.78877      5.19170         0.006542     -0.011828     -0.015949
      5.66734      7.55778      5.20281         0.020553     -0.107510      0.092392
      9.42389      0.02714      5.18914         0.027621     -0.077568     -0.070760
      9.39929      3.79195      5.20085         0.085751      0.025598     -0.021508
      9.48656      7.55817      5.18683        -0.034057      0.054075      0.075608
      1.90945      1.88307      6.84437         0.093390      0.011314      0.124409
      1.91233      5.68935      6.80546        -0.068177      0.114531     -0.019747
      1.93216      9.40405      6.76803        -0.025763      0.114272      0.014671
      5.62703      1.90532      6.74622         0.069782     -0.015901      0.007686
      5.65946      5.66294      6.77659         0.063738      0.157192     -0.062539
      5.73340      9.43678      6.76607        -0.056789      0.030105     -0.050022
      9.41594      1.90427      6.81266         0.088563      0.068580     -0.026653
      9.45600      5.69876      6.77668         0.001812     -0.229641     -0.095778
      9.37902      9.44319      6.75377         0.022721     -0.025461     -0.091483
      1.91007     -0.01750      9.10301        -0.005478     -0.064618      0.057919
      1.86811      3.77102      9.17209        -0.012352      0.049025      0.039090
      1.91156      7.61723      9.17823        -0.143281      0.014142      0.048480
      5.65597     11.32143      9.15375         0.049845      0.031604     -0.064666
      5.65535      3.81060      9.18255         0.060182     -0.026475     -0.038968
      5.68841      7.55236      9.17628        -0.167804      0.057169     -0.077898
      9.39860     11.24797      9.10590        -0.041368      0.064352      0.003017
      9.43116      3.83400      9.15187         0.018655     -0.083436      0.015207
      9.46122      7.65039      9.18561        -0.048571     -0.079491     -0.014746
     -0.00139     11.25624      7.47547        -0.037063      0.026544      0.068091
     -0.00100      3.79217      7.54070        -0.116820      0.009072     -0.028355
      0.01394      7.59248      7.62458         0.044969     -0.075297     -0.094947
      3.80307     11.29749      7.55380        -0.064337     -0.031267      0.050873
      3.76841      3.78162      7.60421         0.002622      0.077257      0.064730
      3.79854      7.56934      7.60014         0.105232     -0.052387      0.106064
      7.51533      0.06584      7.56773         0.008746     -0.069354     -0.039114
      7.53051      3.78115      7.60349         0.112791      0.018333     -0.059364
      7.56767      7.50509      7.60827         0.047567      0.060099      0.029866
 -----------------------------------------------------------------------------------
    total drift:                               -0.013330      0.000413     -0.121567


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.16089494 eV

  energy  without entropy=    -1176.16089494  energy(sigma->0) =    -1176.16089494
 
 d Force = 0.2611364E-01[ 0.562E-04, 0.522E-01]  d Energy = 0.2577471E-01 0.339E-03
 d Force =-0.1114322E+02[-0.114E+02,-0.109E+02]  d Ewald  =-0.1114345E+02 0.229E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7650: real time    2.8107


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.1085
    FEWALD:  cpu time    0.0026: real time    0.0032

 real space projection operators:
  total allocation   :      26274.70 KBytes
  max/ min on nodes  :       2200.36       2181.17

    ORTHCH:  cpu time    0.3083: real time    0.3134
     LOOP+:  cpu time  618.7804: real time  657.6783


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3133: real time    0.3415
    SETDIJ:  cpu time    2.4532: real time    2.4918
     EDDAV:  cpu time   58.0226: real time   58.4728
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1238
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.9116: real time   61.4325

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.9370504E-01  (-0.6296862E+00)
 number of electron     852.0000026 magnetization      -0.0000001
 augmentation part      163.9981127 magnetization       0.0006391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26079.15922607
  -exchange      EXHF   =      2657.83257289
  -V(xc)+E(xc)   XCENC  =      3214.33201472
  PAW double counting   =    104419.14919623  -103458.98558956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13539.53578137
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.06719227 eV

  energy without entropy =    -1176.06719227  energy(sigma->0) =    -1176.06719227
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3240
    SETDIJ:  cpu time    2.4240: real time    2.4423
     EDDAV:  cpu time   57.5861: real time   57.9305
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1183: real time    0.1184
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4489: real time   60.8174

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.1135311E+00  (-0.5357882E-01)
 number of electron     852.0000025 magnetization      -0.0000001
 augmentation part      163.9935805 magnetization       0.0006486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26079.71891247
  -exchange      EXHF   =      2657.97729649
  -V(xc)+E(xc)   XCENC  =      3214.36260778
  PAW double counting   =    104431.57019988  -103471.38796302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13539.28357294
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18072339 eV

  energy without entropy =    -1176.18072339  energy(sigma->0) =    -1176.18072339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3181
    SETDIJ:  cpu time    2.4477: real time    2.4486
     EDDAV:  cpu time   57.9548: real time   59.1499
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1255: real time    0.1256
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8478: real time   62.0443

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.6879954E-02  (-0.4716756E-02)
 number of electron     852.0000024 magnetization      -0.0000001
 augmentation part      163.9888367 magnetization       0.0006673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26080.47007094
  -exchange      EXHF   =      2658.00891399
  -V(xc)+E(xc)   XCENC  =      3214.38795396
  PAW double counting   =    104442.57414346  -103482.35579485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.63236985
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18760334 eV

  energy without entropy =    -1176.18760334  energy(sigma->0) =    -1176.18760334
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3219: real time    0.3252
    SETDIJ:  cpu time    2.4339: real time    2.4407
     EDDAV:  cpu time   58.3944: real time   59.8715
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1221: real time    0.1238
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.2751: real time   62.7641

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.4072345E-03  (-0.2808842E-03)
 number of electron     852.0000023 magnetization      -0.0000001
 augmentation part      163.9870550 magnetization       0.0006663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26080.82032761
  -exchange      EXHF   =      2657.99297077
  -V(xc)+E(xc)   XCENC  =      3214.39775498
  PAW double counting   =    104449.38728127  -103489.12290661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.32158980
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18719611 eV

  energy without entropy =    -1176.18719611  energy(sigma->0) =    -1176.18719611
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3231
    SETDIJ:  cpu time    2.4225: real time    2.4391
     EDDAV:  cpu time   58.9217: real time   59.4060
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1208: real time    0.1220
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7863: real time   62.2926

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.1323756E-03  (-0.5862864E-04)
 number of electron     852.0000023 magnetization      -0.0000001
 augmentation part      163.9860715 magnetization       0.0006531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26080.95975648
  -exchange      EXHF   =      2657.98142395
  -V(xc)+E(xc)   XCENC  =      3214.40035690
  PAW double counting   =    104453.57804176  -103493.27777496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.20897579
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18706373 eV

  energy without entropy =    -1176.18706373  energy(sigma->0) =    -1176.18706373
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3236: real time    0.3283
    SETDIJ:  cpu time    2.4142: real time    2.4436
     EDDAV:  cpu time   57.2961: real time   57.9455
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1193
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.1553: real time   60.8389

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.1781469E-04  (-0.1626473E-04)
 number of electron     852.0000023 magnetization      -0.0000001
 augmentation part      163.9861360 magnetization       0.0006653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26081.01754273
  -exchange      EXHF   =      2657.97798230
  -V(xc)+E(xc)   XCENC  =      3214.40098418
  PAW double counting   =    104456.13903318  -103495.81253301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.17459072
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18704592 eV

  energy without entropy =    -1176.18704592  energy(sigma->0) =    -1176.18704592
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3178
    SETDIJ:  cpu time    2.4314: real time    2.4321
     EDDAV:  cpu time   58.2191: real time   58.7473
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.9687: real time   61.4980

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.1312466E-05  (-0.4816057E-05)
 number of electron     852.0000023 magnetization      -0.0000001
 augmentation part      163.9861360 magnetization       0.0006653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.51750199
  -Hartree energ DENC   =    -26081.05012506
  -exchange      EXHF   =      2657.97829740
  -V(xc)+E(xc)   XCENC  =      3214.40146113
  PAW double counting   =    104457.63101227  -103497.28961118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.15770007
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18704460 eV

  energy without entropy =    -1176.18704460  energy(sigma->0) =    -1176.18704460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1068       2 -72.1419       3 -72.0414       4 -72.4709       5 -72.5206
       6 -72.0602       7 -72.4263       8 -72.4851       9 -72.0363      10 -72.0368
      11 -72.4426      12 -72.4831      13 -72.4005      14 -72.5013      15 -72.4493
      16 -72.4213      17 -72.4577      18 -72.4372      19 -72.3695      20 -72.4882
      21 -72.4708      22 -72.4364      23 -72.5347      24 -72.3360      25 -72.3929
      26 -72.4773      27 -71.9767      28 -72.4536      29 -72.4807      30 -72.4174
      31 -72.4589      32 -72.5018      33 -72.0787      34 -72.4251      35 -72.4357
      36 -63.8310      37 -64.0881      38 -64.1682      39 -64.0989      40 -64.1287
      41 -64.1954      42 -64.0923      43 -64.1123      44 -64.0980      45 -68.9187
      46 -63.9011      47 -64.7098      48 -64.1734      49 -64.1423      50 -64.1882
      51 -64.1356      52 -64.0512      53 -64.1064      54 -63.8522      55 -64.0883
      56 -64.1378      57 -64.1044      58 -64.1059      59 -64.1534      60 -64.1253
      61 -64.1258      62 -64.1702      63 -68.9289      64 -64.1290      65 -64.2097
      66 -64.6656      67 -64.1003      68 -64.1801      69 -63.8798      70 -64.1041
      71 -64.1808      72 -64.1835      73 -64.1575      74 -64.1592      75 -64.1753
      76 -64.1485      77 -64.1561      78 -64.1151      79 -64.0482      80 -64.0841
      81 -64.4140      82 -64.2685      83 -64.3204      84 -64.1909      85 -64.1890
      86 -64.1989      87 -64.0032      88 -64.1012      89 -64.0445      90 -64.2056
      91 -64.1200      92 -64.1794      93 -64.1147      94 -64.0541      95 -64.1764
      96 -64.1119      97 -64.0335      98 -64.1974      99 -64.4154     100 -63.9919
     101 -64.2206     102 -64.2781     103 -64.0851     104 -64.2031     105 -64.2687
     106 -64.0696     107 -64.1950
 
 
 
 E-fermi :   2.4047     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.4047165066

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4990      1.00000
      2     -58.4871      1.00000
      3     -58.4699      1.00000
      4     -58.4625      1.00000
      5     -58.4569      1.00000
      6     -58.4523      1.00000
      7     -58.4481      1.00000
      8     -58.4447      1.00000
      9     -58.4410      1.00000
     10     -58.4369      1.00000
     11     -58.4366      1.00000
     12     -58.4211      1.00000
     13     -58.4204      1.00000
     14     -58.4194      1.00000
     15     -58.4163      1.00000
     16     -58.4117      1.00000
     17     -58.4088      1.00000
     18     -58.4061      1.00000
     19     -58.3972      1.00000
     20     -58.3955      1.00000
     21     -58.3933      1.00000
     22     -58.3804      1.00000
     23     -58.3734      1.00000
     24     -58.3673      1.00000
     25     -58.3468      1.00000
     26     -58.3430      1.00000
     27     -58.3159      1.00000
     28     -58.1867      1.00000
     29     -58.1052      1.00000
     30     -58.0921      1.00000
     31     -58.0717      1.00000
     32     -58.0710      1.00000
     33     -58.0502      1.00000
     34     -58.0207      1.00000
     35     -58.0193      1.00000
     36     -33.3122      1.00000
     37     -33.2911      1.00000
     38     -33.2795      1.00000
     39     -33.2707      1.00000
     40     -33.2618      1.00000
     41     -33.2478      1.00000
     42     -33.2355      1.00000
     43     -33.2285      1.00000
     44     -33.2213      1.00000
     45     -33.2128      1.00000
     46     -33.2042      1.00000
     47     -33.2005      1.00000
     48     -33.1957      1.00000
     49     -33.1910      1.00000
     50     -33.1865      1.00000
     51     -33.1682      1.00000
     52     -33.1647      1.00000
     53     -33.1567      1.00000
     54     -33.1493      1.00000
     55     -33.1394      1.00000
     56     -33.1327      1.00000
     57     -33.1222      1.00000
     58     -33.1214      1.00000
     59     -33.1156      1.00000
     60     -33.1144      1.00000
     61     -33.1078      1.00000
     62     -33.0995      1.00000
     63     -33.0948      1.00000
     64     -33.0919      1.00000
     65     -33.0900      1.00000
     66     -33.0820      1.00000
     67     -33.0769      1.00000
     68     -33.0740      1.00000
     69     -33.0702      1.00000
     70     -33.0690      1.00000
     71     -33.0634      1.00000
     72     -33.0566      1.00000
     73     -33.0540      1.00000
     74     -33.0526      1.00000
     75     -33.0463      1.00000
     76     -33.0420      1.00000
     77     -33.0402      1.00000
     78     -33.0357      1.00000
     79     -33.0303      1.00000
     80     -33.0275      1.00000
     81     -33.0242      1.00000
     82     -33.0189      1.00000
     83     -33.0145      1.00000
     84     -33.0117      1.00000
     85     -33.0084      1.00000
     86     -33.0054      1.00000
     87     -32.9973      1.00000
     88     -32.9925      1.00000
     89     -32.9876      1.00000
     90     -32.9838      1.00000
     91     -32.9793      1.00000
     92     -32.9730      1.00000
     93     -32.9657      1.00000
     94     -32.9609      1.00000
     95     -32.9569      1.00000
     96     -32.9548      1.00000
     97     -32.9506      1.00000
     98     -32.9461      1.00000
     99     -32.9428      1.00000
    100     -32.9384      1.00000
    101     -32.9328      1.00000
    102     -32.9309      1.00000
    103     -32.9233      1.00000
    104     -32.9189      1.00000
    105     -32.9162      1.00000
    106     -32.9083      1.00000
    107     -32.9062      1.00000
    108     -32.9007      1.00000
    109     -32.8981      1.00000
    110     -32.8910      1.00000
    111     -32.8817      1.00000
    112     -32.8803      1.00000
    113     -32.8749      1.00000
    114     -32.8706      1.00000
    115     -32.8621      1.00000
    116     -32.8596      1.00000
    117     -32.8521      1.00000
    118     -32.8470      1.00000
    119     -32.8380      1.00000
    120     -32.8270      1.00000
    121     -32.8008      1.00000
    122     -32.7773      1.00000
    123     -32.7495      1.00000
    124     -32.7449      1.00000
    125     -32.7271      1.00000
    126     -32.7208      1.00000
    127     -32.7050      1.00000
    128     -32.7022      1.00000
    129     -32.6850      1.00000
    130     -32.6824      1.00000
    131     -32.6721      1.00000
    132     -32.6529      1.00000
    133     -32.6507      1.00000
    134     -32.6381      1.00000
    135     -32.6309      1.00000
    136     -32.6252      1.00000
    137     -32.6186      1.00000
    138     -32.5988      1.00000
    139     -32.5689      1.00000
    140     -32.5635      1.00000
    141     -26.6418      1.00000
    142     -17.1681      1.00000
    143     -16.8132      1.00000
    144     -16.7973      1.00000
    145     -16.7649      1.00000
    146     -16.7047      1.00000
    147     -16.5879      1.00000
    148     -16.5713      1.00000
    149     -16.5195      1.00000
    150     -16.5000      1.00000
    151     -16.4754      1.00000
    152     -16.4296      1.00000
    153     -16.2822      1.00000
    154     -16.2326      1.00000
    155     -16.2217      1.00000
    156     -16.1224      1.00000
    157     -16.0991      1.00000
    158     -16.0530      1.00000
    159     -15.9863      1.00000
    160     -15.9716      1.00000
    161     -15.9624      1.00000
    162     -15.9516      1.00000
    163     -15.9487      1.00000
    164     -15.9437      1.00000
    165     -15.9186      1.00000
    166     -15.9078      1.00000
    167     -15.8957      1.00000
    168     -15.8831      1.00000
    169     -15.8704      1.00000
    170     -15.8651      1.00000
    171     -15.8609      1.00000
    172     -15.8454      1.00000
    173     -15.8371      1.00000
    174     -15.8341      1.00000
    175     -15.8076      1.00000
    176     -15.8036      1.00000
    177     -15.7781      1.00000
    178     -15.7531      1.00000
    179     -15.6969      1.00000
    180     -15.6732      1.00000
    181     -15.6566      1.00000
    182     -15.6530      1.00000
    183     -15.6389      1.00000
    184     -15.6370      1.00000
    185     -15.6277      1.00000
    186     -15.6049      1.00000
    187     -15.5746      1.00000
    188     -15.5667      1.00000
    189     -15.5596      1.00000
    190     -15.5463      1.00000
    191     -15.5389      1.00000
    192     -15.5284      1.00000
    193     -15.5200      1.00000
    194     -15.5020      1.00000
    195     -15.4860      1.00000
    196     -15.4742      1.00000
    197     -15.4661      1.00000
    198     -15.4544      1.00000
    199     -15.4405      1.00000
    200     -15.4337      1.00000
    201     -15.4297      1.00000
    202     -15.4097      1.00000
    203     -15.3969      1.00000
    204     -15.3753      1.00000
    205     -15.3450      1.00000
    206     -15.3357      1.00000
    207     -15.3033      1.00000
    208     -15.1646      1.00000
    209     -15.0930      1.00000
    210     -15.0633      1.00000
    211     -15.0361      1.00000
    212     -13.2722      1.00000
    213      -6.4919      1.00000
    214      -6.1259      1.00000
    215      -4.3354      1.00000
    216      -3.0451      1.00000
    217      -3.0247      1.00000
    218      -3.0152      1.00000
    219      -2.9868      1.00000
    220      -2.9740      1.00000
    221      -2.9713      1.00000
    222      -2.9633      1.00000
    223      -2.9619      1.00000
    224      -2.9205      1.00000
    225      -2.9066      1.00000
    226      -2.8973      1.00000
    227      -2.8806      1.00000
    228      -2.8485      1.00000
    229      -2.8446      1.00000
    230      -2.8325      1.00000
    231      -2.8011      1.00000
    232      -2.7721      1.00000
    233      -2.7495      1.00000
    234      -2.7303      1.00000
    235      -2.6336      1.00000
    236      -2.5156      1.00000
    237      -2.4967      1.00000
    238      -2.4337      1.00000
    239      -2.3771      1.00000
    240      -2.3639      1.00000
    241      -2.3288      1.00000
    242      -2.3209      1.00000
    243      -2.2660      1.00000
    244      -2.1753      1.00000
    245      -2.1447      1.00000
    246      -2.1391      1.00000
    247      -2.0881      1.00000
    248      -1.9890      1.00000
    249      -1.9863      1.00000
    250      -1.9779      1.00000
    251      -1.9373      1.00000
    252      -1.9271      1.00000
    253      -1.9191      1.00000
    254      -1.9110      1.00000
    255      -1.9062      1.00000
    256      -1.8945      1.00000
    257      -1.8880      1.00000
    258      -1.8768      1.00000
    259      -1.8693      1.00000
    260      -1.8587      1.00000
    261      -1.8298      1.00000
    262      -1.8116      1.00000
    263      -1.7845      1.00000
    264      -1.7774      1.00000
    265      -1.7598      1.00000
    266      -1.7476      1.00000
    267      -1.7197      1.00000
    268      -1.7076      1.00000
    269      -1.7025      1.00000
    270      -1.6664      1.00000
    271      -1.6554      1.00000
    272      -1.6517      1.00000
    273      -1.6238      1.00000
    274      -1.6074      1.00000
    275      -1.5855      1.00000
    276      -1.5711      1.00000
    277      -1.5630      1.00000
    278      -1.4599      1.00000
    279      -1.4283      1.00000
    280      -1.4200      1.00000
    281      -1.4084      1.00000
    282      -1.3629      1.00000
    283      -1.3558      1.00000
    284      -1.3297      1.00000
    285      -1.3020      1.00000
    286      -1.2864      1.00000
    287      -1.2753      1.00000
    288      -1.2522      1.00000
    289      -1.2375      1.00000
    290      -1.2304      1.00000
    291      -1.2207      1.00000
    292      -1.2029      1.00000
    293      -1.1958      1.00000
    294      -1.1846      1.00000
    295      -1.1607      1.00000
    296      -1.1574      1.00000
    297      -1.1290      1.00000
    298      -1.1156      1.00000
    299      -1.1137      1.00000
    300      -1.1084      1.00000
    301      -1.0848      1.00000
    302      -1.0735      1.00000
    303      -1.0643      1.00000
    304      -1.0537      1.00000
    305      -1.0279      1.00000
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    307      -1.0216      1.00000
    308      -0.9908      1.00000
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    400       1.4262      1.00000
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    409       1.6242      1.00000
    410       1.6534      1.00000
    411       1.6720      1.00000
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    426       2.1575      1.00000
    427       5.0315      0.00000
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    437       6.9681      0.00000
    438       6.9750      0.00000
    439       6.9938      0.00000
    440       7.0524      0.00000
    441       7.0845      0.00000
    442       7.0931      0.00000
    443       7.0956      0.00000
    444       7.1112      0.00000
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    465       7.4055      0.00000
    466       7.4274      0.00000
    467       7.4367      0.00000
    468       7.4427      0.00000
    469       7.4571      0.00000
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    471       7.4957      0.00000
    472       7.5080      0.00000
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    496       7.9390      0.00000
    497       7.9506      0.00000
    498       7.9708      0.00000
    499       7.9721      0.00000
    500       7.9962      0.00000
    501       8.0211      0.00000
    502       8.0434      0.00000
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    504       8.0997      0.00000
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    523       8.6013      0.00000
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    526       8.7332      0.00000
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    528       8.8392      0.00000
    529       8.8875      0.00000
    530       8.8981      0.00000
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    560      10.0155      0.00000
    561      10.0531      0.00000
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    566      10.1957      0.00000
    567      10.2197      0.00000
    568      10.2376      0.00000
 Fermi energy:         2.4047165066

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4990      1.00000
      2     -58.4873      1.00000
      3     -58.4699      1.00000
      4     -58.4626      1.00000
      5     -58.4570      1.00000
      6     -58.4520      1.00000
      7     -58.4480      1.00000
      8     -58.4449      1.00000
      9     -58.4410      1.00000
     10     -58.4368      1.00000
     11     -58.4366      1.00000
     12     -58.4211      1.00000
     13     -58.4209      1.00000
     14     -58.4194      1.00000
     15     -58.4164      1.00000
     16     -58.4117      1.00000
     17     -58.4087      1.00000
     18     -58.4059      1.00000
     19     -58.3972      1.00000
     20     -58.3953      1.00000
     21     -58.3932      1.00000
     22     -58.3804      1.00000
     23     -58.3734      1.00000
     24     -58.3674      1.00000
     25     -58.3468      1.00000
     26     -58.3431      1.00000
     27     -58.3158      1.00000
     28     -58.1863      1.00000
     29     -58.1032      1.00000
     30     -58.0931      1.00000
     31     -58.0729      1.00000
     32     -58.0713      1.00000
     33     -58.0497      1.00000
     34     -58.0220      1.00000
     35     -58.0186      1.00000
     36     -33.3122      1.00000
     37     -33.2912      1.00000
     38     -33.2795      1.00000
     39     -33.2707      1.00000
     40     -33.2617      1.00000
     41     -33.2478      1.00000
     42     -33.2355      1.00000
     43     -33.2285      1.00000
     44     -33.2213      1.00000
     45     -33.2128      1.00000
     46     -33.2041      1.00000
     47     -33.2005      1.00000
     48     -33.1957      1.00000
     49     -33.1910      1.00000
     50     -33.1865      1.00000
     51     -33.1682      1.00000
     52     -33.1648      1.00000
     53     -33.1566      1.00000
     54     -33.1493      1.00000
     55     -33.1394      1.00000
     56     -33.1327      1.00000
     57     -33.1222      1.00000
     58     -33.1214      1.00000
     59     -33.1157      1.00000
     60     -33.1145      1.00000
     61     -33.1078      1.00000
     62     -33.0994      1.00000
     63     -33.0948      1.00000
     64     -33.0919      1.00000
     65     -33.0900      1.00000
     66     -33.0820      1.00000
     67     -33.0769      1.00000
     68     -33.0739      1.00000
     69     -33.0702      1.00000
     70     -33.0690      1.00000
     71     -33.0635      1.00000
     72     -33.0567      1.00000
     73     -33.0539      1.00000
     74     -33.0525      1.00000
     75     -33.0463      1.00000
     76     -33.0420      1.00000
     77     -33.0401      1.00000
     78     -33.0357      1.00000
     79     -33.0302      1.00000
     80     -33.0276      1.00000
     81     -33.0242      1.00000
     82     -33.0189      1.00000
     83     -33.0145      1.00000
     84     -33.0117      1.00000
     85     -33.0084      1.00000
     86     -33.0054      1.00000
     87     -32.9973      1.00000
     88     -32.9925      1.00000
     89     -32.9877      1.00000
     90     -32.9840      1.00000
     91     -32.9792      1.00000
     92     -32.9730      1.00000
     93     -32.9657      1.00000
     94     -32.9610      1.00000
     95     -32.9570      1.00000
     96     -32.9548      1.00000
     97     -32.9506      1.00000
     98     -32.9461      1.00000
     99     -32.9428      1.00000
    100     -32.9383      1.00000
    101     -32.9328      1.00000
    102     -32.9308      1.00000
    103     -32.9233      1.00000
    104     -32.9189      1.00000
    105     -32.9161      1.00000
    106     -32.9083      1.00000
    107     -32.9062      1.00000
    108     -32.9008      1.00000
    109     -32.8980      1.00000
    110     -32.8910      1.00000
    111     -32.8817      1.00000
    112     -32.8803      1.00000
    113     -32.8735      1.00000
    114     -32.8710      1.00000
    115     -32.8621      1.00000
    116     -32.8599      1.00000
    117     -32.8523      1.00000
    118     -32.8470      1.00000
    119     -32.8381      1.00000
    120     -32.8270      1.00000
    121     -32.8010      1.00000
    122     -32.7785      1.00000
    123     -32.7482      1.00000
    124     -32.7445      1.00000
    125     -32.7274      1.00000
    126     -32.7213      1.00000
    127     -32.7040      1.00000
    128     -32.7014      1.00000
    129     -32.6854      1.00000
    130     -32.6823      1.00000
    131     -32.6726      1.00000
    132     -32.6528      1.00000
    133     -32.6510      1.00000
    134     -32.6382      1.00000
    135     -32.6306      1.00000
    136     -32.6264      1.00000
    137     -32.6171      1.00000
    138     -32.5997      1.00000
    139     -32.5690      1.00000
    140     -32.5643      1.00000
    141     -26.6423      1.00000
    142     -17.1679      1.00000
    143     -16.8130      1.00000
    144     -16.7972      1.00000
    145     -16.7649      1.00000
    146     -16.7046      1.00000
    147     -16.5869      1.00000
    148     -16.5717      1.00000
    149     -16.5194      1.00000
    150     -16.4999      1.00000
    151     -16.4750      1.00000
    152     -16.4297      1.00000
    153     -16.2820      1.00000
    154     -16.2320      1.00000
    155     -16.2222      1.00000
    156     -16.1226      1.00000
    157     -16.0994      1.00000
    158     -16.0530      1.00000
    159     -15.9853      1.00000
    160     -15.9713      1.00000
    161     -15.9627      1.00000
    162     -15.9517      1.00000
    163     -15.9484      1.00000
    164     -15.9435      1.00000
    165     -15.9185      1.00000
    166     -15.9078      1.00000
    167     -15.8959      1.00000
    168     -15.8822      1.00000
    169     -15.8712      1.00000
    170     -15.8656      1.00000
    171     -15.8611      1.00000
    172     -15.8451      1.00000
    173     -15.8372      1.00000
    174     -15.8340      1.00000
    175     -15.8073      1.00000
    176     -15.8038      1.00000
    177     -15.7779      1.00000
    178     -15.7529      1.00000
    179     -15.6970      1.00000
    180     -15.6729      1.00000
    181     -15.6565      1.00000
    182     -15.6524      1.00000
    183     -15.6393      1.00000
    184     -15.6365      1.00000
    185     -15.6281      1.00000
    186     -15.6045      1.00000
    187     -15.5749      1.00000
    188     -15.5674      1.00000
    189     -15.5581      1.00000
    190     -15.5460      1.00000
    191     -15.5381      1.00000
    192     -15.5288      1.00000
    193     -15.5201      1.00000
    194     -15.5015      1.00000
    195     -15.4861      1.00000
    196     -15.4741      1.00000
    197     -15.4662      1.00000
    198     -15.4541      1.00000
    199     -15.4409      1.00000
    200     -15.4336      1.00000
    201     -15.4296      1.00000
    202     -15.4100      1.00000
    203     -15.3961      1.00000
    204     -15.3755      1.00000
    205     -15.3450      1.00000
    206     -15.3349      1.00000
    207     -15.3032      1.00000
    208     -15.1632      1.00000
    209     -15.0966      1.00000
    210     -15.0547      1.00000
    211     -15.0426      1.00000
    212     -13.2730      1.00000
    213      -6.4938      1.00000
    214      -6.1342      1.00000
    215      -4.3292      1.00000
    216      -3.0439      1.00000
    217      -3.0244      1.00000
    218      -3.0155      1.00000
    219      -2.9869      1.00000
    220      -2.9738      1.00000
    221      -2.9713      1.00000
    222      -2.9641      1.00000
    223      -2.9621      1.00000
    224      -2.9217      1.00000
    225      -2.9065      1.00000
    226      -2.8974      1.00000
    227      -2.8807      1.00000
    228      -2.8484      1.00000
    229      -2.8445      1.00000
    230      -2.8326      1.00000
    231      -2.8011      1.00000
    232      -2.7722      1.00000
    233      -2.7495      1.00000
    234      -2.7310      1.00000
    235      -2.6337      1.00000
    236      -2.5146      1.00000
    237      -2.4983      1.00000
    238      -2.4321      1.00000
    239      -2.3770      1.00000
    240      -2.3642      1.00000
    241      -2.3286      1.00000
    242      -2.3208      1.00000
    243      -2.2651      1.00000
    244      -2.1757      1.00000
    245      -2.1433      1.00000
    246      -2.1391      1.00000
    247      -2.0893      1.00000
    248      -1.9891      1.00000
    249      -1.9842      1.00000
    250      -1.9781      1.00000
    251      -1.9362      1.00000
    252      -1.9272      1.00000
    253      -1.9183      1.00000
    254      -1.9114      1.00000
    255      -1.9043      1.00000
    256      -1.8951      1.00000
    257      -1.8878      1.00000
    258      -1.8772      1.00000
    259      -1.8693      1.00000
    260      -1.8585      1.00000
    261      -1.8295      1.00000
    262      -1.8116      1.00000
    263      -1.7844      1.00000
    264      -1.7772      1.00000
    265      -1.7595      1.00000
    266      -1.7470      1.00000
    267      -1.7196      1.00000
    268      -1.7073      1.00000
    269      -1.7030      1.00000
    270      -1.6658      1.00000
    271      -1.6551      1.00000
    272      -1.6503      1.00000
    273      -1.6245      1.00000
    274      -1.6080      1.00000
    275      -1.5855      1.00000
    276      -1.5732      1.00000
    277      -1.5631      1.00000
    278      -1.4600      1.00000
    279      -1.4277      1.00000
    280      -1.4189      1.00000
    281      -1.4080      1.00000
    282      -1.3621      1.00000
    283      -1.3569      1.00000
    284      -1.3297      1.00000
    285      -1.3031      1.00000
    286      -1.2858      1.00000
    287      -1.2745      1.00000
    288      -1.2522      1.00000
    289      -1.2373      1.00000
    290      -1.2299      1.00000
    291      -1.2206      1.00000
    292      -1.2047      1.00000
    293      -1.1961      1.00000
    294      -1.1852      1.00000
    295      -1.1611      1.00000
    296      -1.1577      1.00000
    297      -1.1291      1.00000
    298      -1.1162      1.00000
    299      -1.1138      1.00000
    300      -1.1066      1.00000
    301      -1.0841      1.00000
    302      -1.0737      1.00000
    303      -1.0647      1.00000
    304      -1.0535      1.00000
    305      -1.0290      1.00000
    306      -1.0225      1.00000
    307      -1.0213      1.00000
    308      -0.9909      1.00000
    309      -0.9757      1.00000
    310      -0.9568      1.00000
    311      -0.9524      1.00000
    312      -0.9508      1.00000
    313      -0.9458      1.00000
    314      -0.9146      1.00000
    315      -0.9060      1.00000
    316      -0.8899      1.00000
    317      -0.8463      1.00000
    318      -0.8154      1.00000
    319      -0.7901      1.00000
    320      -0.7640      1.00000
    321      -0.7156      1.00000
    322      -0.7111      1.00000
    323      -0.6255      1.00000
    324      -0.5867      1.00000
    325      -0.5459      1.00000
    326      -0.5291      1.00000
    327      -0.4875      1.00000
    328      -0.3480      1.00000
    329      -0.2745      1.00000
    330      -0.2253      1.00000
    331      -0.2147      1.00000
    332      -0.2096      1.00000
    333      -0.1622      1.00000
    334      -0.1430      1.00000
    335      -0.1290      1.00000
    336      -0.1094      1.00000
    337      -0.1026      1.00000
    338      -0.0832      1.00000
    339      -0.0684      1.00000
    340      -0.0489      1.00000
    341      -0.0434      1.00000
    342      -0.0316      1.00000
    343      -0.0308      1.00000
    344      -0.0161      1.00000
    345       0.0568      1.00000
    346       0.0627      1.00000
    347       0.1182      1.00000
    348       0.1610      1.00000
    349       0.1707      1.00000
    350       0.2905      1.00000
    351       0.3484      1.00000
    352       0.3523      1.00000
    353       0.3804      1.00000
    354       0.4027      1.00000
    355       0.4180      1.00000
    356       0.4449      1.00000
    357       0.4650      1.00000
    358       0.4916      1.00000
    359       0.4950      1.00000
    360       0.5335      1.00000
    361       0.5548      1.00000
    362       0.5682      1.00000
    363       0.6051      1.00000
    364       0.6165      1.00000
    365       0.6521      1.00000
    366       0.6694      1.00000
    367       0.6890      1.00000
    368       0.7156      1.00000
    369       0.7281      1.00000
    370       0.7496      1.00000
    371       0.7753      1.00000
    372       0.7978      1.00000
    373       0.8287      1.00000
    374       0.8445      1.00000
    375       0.9182      1.00000
    376       0.9391      1.00000
    377       0.9871      1.00000
    378       1.0351      1.00000
    379       1.0716      1.00000
    380       1.0771      1.00000
    381       1.0893      1.00000
    382       1.1223      1.00000
    383       1.1635      1.00000
    384       1.1832      1.00000
    385       1.1981      1.00000
    386       1.2172      1.00000
    387       1.2405      1.00000
    388       1.2566      1.00000
    389       1.2884      1.00000
    390       1.2999      1.00000
    391       1.3161      1.00000
    392       1.3192      1.00000
    393       1.3641      1.00000
    394       1.3733      1.00000
    395       1.3768      1.00000
    396       1.3851      1.00000
    397       1.3938      1.00000
    398       1.4017      1.00000
    399       1.4133      1.00000
    400       1.4261      1.00000
    401       1.4406      1.00000
    402       1.4457      1.00000
    403       1.4558      1.00000
    404       1.4853      1.00000
    405       1.5104      1.00000
    406       1.5368      1.00000
    407       1.5639      1.00000
    408       1.5970      1.00000
    409       1.6280      1.00000
    410       1.6588      1.00000
    411       1.6669      1.00000
    412       1.6921      1.00000
    413       1.7824      1.00000
    414       1.8571      1.00000
    415       1.9140      1.00000
    416       1.9479      1.00000
    417       1.9568      1.00000
    418       1.9766      1.00000
    419       1.9822      1.00000
    420       1.9945      1.00000
    421       2.0044      1.00000
    422       2.0295      1.00000
    423       2.0823      1.00000
    424       2.1206      1.00000
    425       2.1385      1.00000
    426       2.1605      1.00000
    427       5.0495      0.00000
    428       6.0180      0.00000
    429       6.3589      0.00000
    430       6.4620      0.00000
    431       6.7518      0.00000
    432       6.8904      0.00000
    433       6.9088      0.00000
    434       6.9203      0.00000
    435       6.9489      0.00000
    436       6.9546      0.00000
    437       6.9683      0.00000
    438       6.9750      0.00000
    439       6.9943      0.00000
    440       7.0525      0.00000
    441       7.0837      0.00000
    442       7.0917      0.00000
    443       7.0969      0.00000
    444       7.1110      0.00000
    445       7.1192      0.00000
    446       7.1298      0.00000
    447       7.1402      0.00000
    448       7.1495      0.00000
    449       7.1516      0.00000
    450       7.1740      0.00000
    451       7.1921      0.00000
    452       7.1934      0.00000
    453       7.2066      0.00000
    454       7.2277      0.00000
    455       7.2553      0.00000
    456       7.2645      0.00000
    457       7.2698      0.00000
    458       7.2875      0.00000
    459       7.2948      0.00000
    460       7.3043      0.00000
    461       7.3333      0.00000
    462       7.3523      0.00000
    463       7.3608      0.00000
    464       7.3800      0.00000
    465       7.4052      0.00000
    466       7.4272      0.00000
    467       7.4370      0.00000
    468       7.4428      0.00000
    469       7.4571      0.00000
    470       7.4787      0.00000
    471       7.4950      0.00000
    472       7.5078      0.00000
    473       7.5172      0.00000
    474       7.5393      0.00000
    475       7.5590      0.00000
    476       7.5627      0.00000
    477       7.5840      0.00000
    478       7.5994      0.00000
    479       7.6046      0.00000
    480       7.6111      0.00000
    481       7.6208      0.00000
    482       7.6333      0.00000
    483       7.6606      0.00000
    484       7.6861      0.00000
    485       7.7004      0.00000
    486       7.7184      0.00000
    487       7.7369      0.00000
    488       7.7672      0.00000
    489       7.7810      0.00000
    490       7.8668      0.00000
    491       7.8736      0.00000
    492       7.8779      0.00000
    493       7.8879      0.00000
    494       7.9020      0.00000
    495       7.9146      0.00000
    496       7.9373      0.00000
    497       7.9508      0.00000
    498       7.9706      0.00000
    499       7.9728      0.00000
    500       7.9958      0.00000
    501       8.0196      0.00000
    502       8.0436      0.00000
    503       8.0531      0.00000
    504       8.0977      0.00000
    505       8.1612      0.00000
    506       8.2336      0.00000
    507       8.2733      0.00000
    508       8.2931      0.00000
    509       8.3001      0.00000
    510       8.3349      0.00000
    511       8.3406      0.00000
    512       8.3709      0.00000
    513       8.3796      0.00000
    514       8.3980      0.00000
    515       8.4065      0.00000
    516       8.4229      0.00000
    517       8.4519      0.00000
    518       8.4595      0.00000
    519       8.4811      0.00000
    520       8.4994      0.00000
    521       8.5745      0.00000
    522       8.5993      0.00000
    523       8.6015      0.00000
    524       8.6395      0.00000
    525       8.6524      0.00000
    526       8.7325      0.00000
    527       8.8335      0.00000
    528       8.8392      0.00000
    529       8.8886      0.00000
    530       8.8971      0.00000
    531       8.9474      0.00000
    532       8.9914      0.00000
    533       9.0165      0.00000
    534       9.0283      0.00000
    535       9.0501      0.00000
    536       9.1173      0.00000
    537       9.1532      0.00000
    538       9.1942      0.00000
    539       9.1947      0.00000
    540       9.2303      0.00000
    541       9.2337      0.00000
    542       9.2668      0.00000
    543       9.2915      0.00000
    544       9.3644      0.00000
    545       9.3702      0.00000
    546       9.4951      0.00000
    547       9.5285      0.00000
    548       9.6935      0.00000
    549       9.7099      0.00000
    550       9.7845      0.00000
    551       9.8155      0.00000
    552       9.8320      0.00000
    553       9.8487      0.00000
    554       9.8938      0.00000
    555       9.9032      0.00000
    556       9.9145      0.00000
    557       9.9340      0.00000
    558       9.9684      0.00000
    559       9.9758      0.00000
    560      10.0176      0.00000
    561      10.0531      0.00000
    562      10.0720      0.00000
    563      10.0975      0.00000
    564      10.1493      0.00000
    565      10.1734      0.00000
    566      10.1945      0.00000
    567      10.2220      0.00000
    568      10.2384      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.829 -19.149   0.021   0.009  -0.000  -0.027  -0.010  -0.000
-19.149   7.120   0.013   0.003   0.000   0.002   0.001  -0.000
  0.021   0.013 -23.117   0.042  -0.003   7.517  -0.030   0.002
  0.009   0.003   0.042 -23.164  -0.003  -0.030   7.551   0.002
 -0.000   0.000  -0.003  -0.003 -23.167   0.002   0.002   7.553
 -0.027   0.002   7.517  -0.030   0.002   6.409   0.013  -0.001
 -0.010   0.001  -0.030   7.551   0.002   0.013   6.392  -0.001
 -0.000  -0.000   0.002   0.002   7.553  -0.001  -0.001   6.388
 -0.002  -0.001  -0.001  -0.000   0.012   0.000   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.004  -0.007  -0.020   0.003  -0.000   0.011  -0.003   0.000
 -0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.001   0.023   0.004  -0.001
 -0.002  -0.001  -0.001  -0.000   0.016   0.000   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003  -0.000   0.014  -0.004   0.000
 -0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.004
 -0.016  -0.010  -0.049  -0.017   0.001   0.028   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.830 -19.148   0.021   0.009   0.000  -0.027  -0.010  -0.000
-19.148   7.119   0.013   0.003   0.000   0.002   0.001   0.000
  0.021   0.013 -23.115   0.042  -0.003   7.516  -0.031   0.002
  0.009   0.003   0.042 -23.163  -0.003  -0.031   7.550   0.002
  0.000   0.000  -0.003  -0.003 -23.166   0.002   0.002   7.553
 -0.027   0.002   7.516  -0.031   0.002   6.409   0.013  -0.001
 -0.010   0.001  -0.031   7.550   0.002   0.013   6.392  -0.001
 -0.000   0.000   0.002   0.002   7.553  -0.001  -0.001   6.388
 -0.002  -0.001  -0.001  -0.000   0.013   0.000  -0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014  -0.000
 -0.004  -0.007  -0.020   0.002  -0.000   0.012  -0.003   0.000
 -0.002  -0.001  -0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.001   0.023   0.004  -0.000
 -0.002  -0.001  -0.001  -0.000   0.016   0.000  -0.000  -0.015
  0.026   0.022   0.033   0.023  -0.000  -0.015  -0.018  -0.000
 -0.006  -0.009  -0.025   0.003  -0.000   0.014  -0.004   0.000
 -0.002  -0.001  -0.000   0.000  -0.002  -0.000  -0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.001   0.029   0.006  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.002   0.038  -0.015  -0.001  -0.032   0.002  -0.034   0.013
 -0.135   1.560  -0.005  -0.002  -0.000  -0.119  -0.012  -0.002  -0.034   0.519  -0.285  -0.014  -0.315   0.023  -0.323   0.187
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.003  -0.081   0.042   0.001   0.094  -0.003   0.071  -0.036
  0.000  -0.002   0.000   1.963   0.000   0.003  -0.081  -0.000   0.001   0.000   0.017  -0.000   0.062  -0.001  -0.002  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.001   0.000   0.048  -0.004  -0.020  -0.001  -0.000
 -0.001  -0.119  -0.075   0.003  -0.000   0.232   0.024  -0.002   0.014  -0.452   0.208   0.007   0.460  -0.009   0.288  -0.129
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192  -0.001   0.006  -0.042   0.054  -0.001   0.302  -0.004   0.024  -0.033
 -0.000  -0.002  -0.000  -0.000  -0.082  -0.002  -0.001   0.206   0.054   0.008   0.003   0.316  -0.020  -0.041  -0.004  -0.002
 -0.002  -0.034   0.003   0.001   0.022   0.014   0.006   0.054   3.158  -0.045   0.069   0.614   0.148  -1.884   0.026  -0.048
  0.038   0.519  -0.081   0.000   0.001  -0.452  -0.042   0.008  -0.045   4.278  -0.661  -0.030  -1.340   0.026  -2.659   0.414
 -0.015  -0.285   0.042   0.017   0.000   0.208   0.054   0.003   0.069  -0.661   8.482   0.039   0.528  -0.048   0.410  -5.520
 -0.001  -0.014   0.001  -0.000   0.048   0.007  -0.001   0.316   0.614  -0.030   0.039   3.259  -0.025  -0.392   0.018  -0.026
 -0.032  -0.315   0.094   0.062  -0.004   0.460   0.302  -0.020   0.148  -1.340   0.528  -0.025  10.347  -0.101   0.871  -0.365
  0.002   0.023  -0.003  -0.001  -0.020  -0.009  -0.004  -0.041  -1.884   0.026  -0.048  -0.392  -0.101   1.129  -0.016   0.034
 -0.034  -0.323   0.071  -0.002  -0.001   0.288   0.024  -0.004   0.026  -2.659   0.410   0.018   0.871  -0.016   1.680  -0.270
  0.013   0.187  -0.036  -0.015  -0.000  -0.129  -0.033  -0.002  -0.048   0.414  -5.520  -0.026  -0.365   0.034  -0.270   3.635
  0.001   0.009  -0.001   0.000  -0.045  -0.004   0.001  -0.210  -0.393   0.018  -0.026  -2.069   0.018   0.254  -0.011   0.017
  0.027   0.198  -0.080  -0.055   0.004  -0.291  -0.208   0.013  -0.101   0.868  -0.367   0.018  -6.853   0.071  -0.583   0.259
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.003  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.005  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.315   1.694  10.240
    2        2.253   6.321   1.785  10.359
    3        2.256   6.326   1.794  10.376
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.233   6.319   1.702  10.254
    7        2.230   6.319   1.618  10.167
    8        2.229   6.318   1.615  10.162
    9        2.251   6.325   1.767  10.343
   10        2.235   6.315   1.675  10.225
   11        2.230   6.303   1.670  10.203
   12        2.230   6.320   1.625  10.175
   13        2.232   6.325   1.625  10.182
   14        2.229   6.319   1.619  10.167
   15        2.229   6.316   1.624  10.169
   16        2.229   6.316   1.614  10.159
   17        2.230   6.320   1.621  10.171
   18        2.236   6.337   1.662  10.235
   19        2.233   6.328   1.648  10.209
   20        2.233   6.325   1.632  10.190
   21        2.233   6.326   1.631  10.190
   22        2.229   6.317   1.623  10.169
   23        2.228   6.316   1.615  10.159
   24        2.234   6.330   1.652  10.216
   25        2.229   6.318   1.612  10.159
   26        2.228   6.315   1.619  10.161
   27        2.253   6.329   1.779  10.361
   28        2.229   6.318   1.626  10.173
   29        2.231   6.323   1.628  10.181
   30        2.231   6.302   1.678  10.211
   31        2.230   6.319   1.619  10.167
   32        2.229   6.317   1.618  10.164
   33        2.234   6.313   1.668  10.215
   34        2.229   6.318   1.618  10.165
   35        2.231   6.322   1.621  10.174
   36        1.588   3.533   0.000   5.121
   37        1.580   3.526   0.000   5.106
   38        1.575   3.528   0.000   5.103
   39        1.576   3.552   0.000   5.128
   40        1.576   3.549   0.000   5.125
   41        1.577   3.555   0.000   5.132
   42        1.575   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.577   3.550   0.000   5.127
   45        1.618   3.356   0.000   4.973
   46        1.596   3.496   0.000   5.092
   47        1.584   3.562   0.000   5.146
   48        1.574   3.548   0.000   5.122
   49        1.575   3.552   0.000   5.127
   50        1.576   3.550   0.000   5.126
   51        1.577   3.555   0.000   5.132
   52        1.575   3.552   0.000   5.127
   53        1.575   3.547   0.000   5.123
   54        1.588   3.533   0.000   5.121
   55        1.575   3.551   0.000   5.127
   56        1.576   3.552   0.000   5.128
   57        1.576   3.526   0.000   5.102
   58        1.577   3.552   0.000   5.129
   59        1.577   3.551   0.000   5.127
   60        1.580   3.530   0.000   5.110
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.620   3.341   0.000   4.962
   64        1.576   3.552   0.000   5.128
   65        1.575   3.548   0.000   5.123
   66        1.583   3.565   0.000   5.148
   67        1.575   3.547   0.000   5.122
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.094
   70        1.576   3.554   0.000   5.130
   71        1.574   3.548   0.000   5.122
   72        1.577   3.552   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.554   0.000   5.129
   75        1.575   3.545   0.000   5.120
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.128
   78        1.577   3.554   0.000   5.131
   79        1.576   3.552   0.000   5.128
   80        1.576   3.547   0.000   5.123
   81        1.580   3.548   0.000   5.129
   82        1.578   3.561   0.000   5.139
   83        1.579   3.568   0.000   5.147
   84        1.576   3.551   0.000   5.128
   85        1.576   3.553   0.000   5.129
   86        1.576   3.550   0.000   5.126
   87        1.578   3.550   0.000   5.127
   88        1.576   3.550   0.000   5.126
   89        1.577   3.548   0.000   5.125
   90        1.578   3.556   0.000   5.133
   91        1.577   3.555   0.000   5.132
   92        1.575   3.548   0.000   5.123
   93        1.575   3.550   0.000   5.126
   94        1.576   3.545   0.000   5.121
   95        1.576   3.551   0.000   5.127
   96        1.577   3.553   0.000   5.130
   97        1.576   3.554   0.000   5.131
   98        1.576   3.550   0.000   5.126
   99        1.580   3.545   0.000   5.125
  100        1.577   3.550   0.000   5.127
  101        1.576   3.551   0.000   5.127
  102        1.578   3.562   0.000   5.140
  103        1.577   3.553   0.000   5.130
  104        1.576   3.551   0.000   5.128
  105        1.578   3.566   0.000   5.144
  106        1.576   3.548   0.000   5.125
  107        1.577   3.553   0.000   5.130
--------------------------------------------------
tot        191.831 476.287  57.827 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.003  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.011   0.000   0.012
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42        0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.013   0.000   0.013
   46        0.001   0.009   0.000   0.010
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.001  -0.015   0.000  -0.015
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.013   0.000  -0.013
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1361: real time    0.1362
    FORLOC:  cpu time    0.0340: real time    0.0341
    FORHF :  cpu time  113.1115: real time  114.4641
    FORNL :  cpu time    0.7935: real time    0.8068
    STRESS:  cpu time    2.4287: real time    2.4962
    FORCOR:  cpu time    0.3473: real time    0.3487
    FORHAR:  cpu time    0.0459: real time    0.0459
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21520.45728-21444.79435-14955.78601   190.87822   324.80689   387.27917
  Hartree  7260.07797  7297.91249 11523.15530    76.72380   195.63209   237.27817
  E(xc)   -3311.12443 -3310.99109 -3309.90544     0.35007     0.26788     0.31281
  Local     -25.09217  -133.52952-10795.79967  -244.79294  -509.85349  -615.12558
  n-local -1039.25035 -1039.50885 -1036.75329    -2.29615    -2.60471    -3.37930
  augment  2306.48240  2306.20805  2302.26014    -1.35835     0.11605     0.60599
  Kinetic 15838.85078 15833.90345 15789.15501   -18.63768    -6.60215    -4.04628
  Fock    -2681.43381 -2681.49965 -2681.49268    -0.56893    -1.08561    -1.45145
  -------------------------------------------------------------------------------------
  Total      -2.70367    -3.05624     4.07659     0.29804     0.67695     1.47353
  in kB      -3.52798    -3.98806     5.31949     0.38891     0.88335     1.92280
  external pressure =       -0.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.140E+02 0.894E+02 -.439E+01   0.140E+02 -.903E+02 0.469E+01   0.111E-01 -.267E+01 -.559E+00   -.117E-02 -.664E-02 0.470E-02
   0.171E+02 -.200E+03 0.855E+01   -.172E+02 0.197E+03 -.988E+01   -.524E-01 -.216E+01 -.166E+01   0.336E-02 0.316E-03 0.469E-02
   0.192E+03 -.547E+01 -.170E+02   -.189E+03 0.564E+01 0.186E+02   0.200E+01 0.244E+00 0.168E+01   -.286E-02 0.790E-02 0.205E-02
   0.270E+02 0.547E+02 0.557E+01   -.270E+02 -.547E+02 -.540E+01   0.507E-01 0.181E+00 0.181E+00   0.201E-02 -.100E-01 0.311E-02
   0.458E+02 -.534E+02 -.284E+01   -.456E+02 0.533E+02 0.282E+01   0.420E+00 -.146E+00 -.113E-01   0.149E-02 0.347E-02 -.192E-02
   -.819E+02 0.430E+01 0.294E+01   0.828E+02 -.428E+01 -.336E+01   0.269E+01 -.119E+00 0.494E+00   -.500E-03 0.827E-02 0.109E-02
   -.131E+02 0.196E+02 -.763E+00   0.134E+02 -.199E+02 0.576E+00   0.292E+00 -.296E+00 0.319E-02   -.158E-02 -.871E-02 -.156E-02
   -.542E+02 -.333E+02 -.322E+01   0.541E+02 0.333E+02 0.314E+01   0.130E+00 -.680E-01 -.100E+00   -.424E-02 0.648E-04 -.928E-04
   0.135E+02 0.666E+01 -.291E+03   -.140E+02 -.583E+01 0.288E+03   -.381E+00 0.145E+01 -.162E+01   0.708E-02 0.123E-01 0.112E-01
   -.141E+01 0.786E+02 -.148E+03   0.130E+01 -.805E+02 0.149E+03   -.142E+00 -.171E+01 0.117E+01   0.584E-03 -.228E-02 0.531E-02
   -.494E+01 -.971E+02 -.451E+02   0.478E+01 0.942E+02 0.440E+02   -.209E+00 -.223E+01 -.214E+00   0.342E-02 -.726E-02 0.564E-02
   0.454E+02 -.304E+02 -.440E+02   -.453E+02 0.306E+02 0.443E+02   -.143E+00 0.380E-01 0.158E+00   0.208E-02 0.908E-02 0.869E-02
   0.382E+02 0.258E+02 -.627E+02   -.384E+02 -.260E+02 0.625E+02   -.287E+00 -.144E+00 -.304E+00   -.377E-03 -.525E-03 0.332E-02
   0.200E+02 0.142E+01 -.184E+02   -.200E+02 -.153E+01 0.184E+02   0.790E-01 -.437E-01 0.554E-01   0.926E-03 -.556E-02 0.106E-02
   -.512E+02 -.249E+02 -.298E+02   0.510E+02 0.248E+02 0.302E+02   -.215E+00 0.214E-02 0.446E+00   -.765E-02 0.102E-01 0.562E-02
   -.148E+02 0.253E+02 -.419E+02   0.151E+02 -.254E+02 0.418E+02   0.149E+00 -.154E+00 -.310E+00   -.145E-02 0.106E-02 0.347E-02
   -.266E+02 -.468E+01 -.154E+02   0.265E+02 0.464E+01 0.156E+02   0.231E-03 -.174E+00 0.300E-01   -.309E-02 -.137E-01 0.485E-02
   0.237E+02 -.250E+02 -.109E+01   -.229E+02 0.243E+02 0.105E+01   0.623E+00 -.567E+00 -.155E+00   0.443E-02 0.124E-01 -.270E-02
   0.293E+01 0.200E+02 0.687E+01   -.337E+01 -.192E+02 -.639E+01   -.737E+00 0.646E+00 0.176E+00   0.815E-03 -.279E-02 -.444E-02
   0.289E+02 0.577E+01 0.234E+00   -.288E+02 -.563E+01 -.117E+00   0.219E+00 -.956E-02 0.182E+00   0.557E-02 -.944E-02 -.382E-02
   0.111E+02 -.204E+02 0.251E+01   -.112E+02 0.204E+02 -.245E+01   0.222E+00 -.224E-01 -.191E+00   -.229E-02 0.955E-02 -.518E-03
   0.288E+01 0.272E+02 0.188E+02   -.303E+01 -.270E+02 -.185E+02   -.706E-01 0.239E+00 0.253E+00   -.274E-02 -.449E-02 0.149E-02
   0.948E+00 -.128E+01 0.153E+01   -.917E+00 0.121E+01 -.157E+01   0.981E-01 -.141E-01 0.282E-01   -.321E-02 -.855E-02 0.222E-02
   -.195E+02 0.653E+00 -.515E+01   0.186E+02 -.298E+00 0.467E+01   -.598E+00 0.841E+00 -.208E+00   -.638E-03 0.107E-01 -.293E-02
   0.105E+01 0.178E+01 0.169E+01   -.807E+00 -.206E+01 -.164E+01   0.357E+00 -.316E+00 -.430E-01   0.342E-02 0.468E-03 -.130E-03
   -.227E+02 -.939E+01 -.117E+02   0.225E+02 0.964E+01 0.114E+02   -.960E-01 -.165E+00 -.974E-01   -.587E-03 -.127E-01 -.318E-02
   -.104E+02 -.111E+02 0.301E+03   0.971E+01 0.115E+02 -.298E+03   -.156E+01 0.311E+00 0.160E+01   -.296E-02 0.105E-01 -.115E-01
   0.220E+02 0.550E+02 0.295E+02   -.220E+02 -.548E+02 -.301E+02   0.341E-01 0.114E+00 -.417E+00   -.781E-03 -.943E-02 -.207E-02
   0.286E+02 -.497E+02 0.470E+02   -.285E+02 0.497E+02 -.473E+02   -.706E-02 -.537E-01 -.257E+00   0.295E-04 0.284E-03 -.691E-02
   0.120E+03 0.389E+01 0.481E+02   -.117E+03 -.361E+01 -.471E+02   0.247E+01 0.240E+00 0.157E+00   -.750E-02 0.107E-01 -.177E-02
   -.378E+00 0.245E+02 0.139E+02   0.234E+00 -.246E+02 -.141E+02   0.247E+00 -.430E-01 -.471E-01   -.441E-02 -.968E-02 -.622E-02
   -.357E+00 -.302E+02 0.202E+02   0.381E+00 0.300E+02 -.202E+02   0.192E+00 -.191E+00 0.471E-01   -.125E-02 0.136E-02 -.329E-02
   -.864E+02 -.624E+01 0.145E+03   0.883E+02 0.603E+01 -.147E+03   0.157E+01 0.404E-01 -.122E+01   0.725E-02 0.646E-02 -.114E-01
   -.250E+02 0.296E+02 0.313E+02   0.251E+02 -.296E+02 -.313E+02   0.293E+00 0.732E-01 0.586E-01   0.470E-02 -.543E-02 -.439E-02
   -.349E+02 -.420E+02 0.641E+02   0.350E+02 0.422E+02 -.636E+02   0.164E+00 0.136E+00 0.407E+00   0.265E-02 -.933E-03 -.888E-02
   0.160E+02 0.106E+02 -.134E+03   -.169E+02 -.992E+01 0.138E+03   0.814E+00 -.631E+00 -.392E+01   -.902E-03 0.257E-02 0.759E-02
   -.431E+01 0.894E+02 0.765E+02   0.479E+01 -.981E+02 -.837E+02   -.488E+00 0.777E+01 0.636E+01   0.380E-02 -.331E-02 0.125E-02
   0.217E+01 -.398E+02 0.656E+02   -.131E+01 0.378E+02 -.739E+02   -.844E+00 0.173E+01 0.735E+01   0.858E-02 -.135E-02 0.373E-02
   0.433E+02 -.104E+01 0.600E+02   -.440E+02 0.991E+00 -.675E+02   0.545E+00 -.169E-02 0.657E+01   0.368E-03 0.759E-02 0.368E-02
   0.176E+02 0.189E+02 0.840E+02   -.181E+02 -.196E+02 -.911E+02   0.432E+00 0.584E+00 0.626E+01   -.301E-02 -.585E-02 -.485E-02
   0.165E+02 -.146E+02 0.883E+02   -.165E+02 0.148E+02 -.956E+02   0.663E-01 -.163E+00 0.635E+01   -.256E-02 0.149E-02 0.337E-02
   -.316E+02 0.188E+01 0.729E+02   0.317E+02 -.182E+01 -.799E+02   -.702E-01 -.395E-01 0.612E+01   -.760E-02 0.667E-02 0.489E-03
   -.878E+01 0.186E+02 0.894E+02   0.866E+01 -.194E+02 -.964E+02   0.112E+00 0.717E+00 0.603E+01   -.410E-02 -.345E-02 0.443E-02
   -.123E+02 -.112E+02 0.936E+02   0.115E+02 0.110E+02 -.101E+03   0.662E+00 0.501E-01 0.684E+01   -.859E-02 -.203E-02 0.344E-02
   0.168E+03 0.886E+02 -.103E+02   -.205E+03 -.128E+03 0.252E+01   0.324E+02 0.339E+02 0.681E+01   -.374E-02 -.698E-03 -.300E-02
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 -----------------------------------------------------------------------------------------------
   0.275E+02 -.272E+02 -.467E+00   0.387E-12 0.142E-13 0.853E-13   -.100E+02 0.113E+02 -.730E-02   -.198E-02 -.737E-02 -.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02327      5.48917      2.37226         0.056851     -0.055164      0.006584
      0.01610      9.20071      2.41840         0.018822      0.079560      0.137940
      4.02469      1.92092      2.34389        -0.098633     -0.095561     -0.058063
      3.80185      5.67325      2.39255         0.006353     -0.095457      0.007295
      3.82210      9.45243      2.39247        -0.067031      0.011571      0.018889
      7.71920      1.89648      2.39606         0.024439      0.050252      0.035010
      7.59237      5.65214      2.40841        -0.036895     -0.023291     -0.108220
      7.59167      9.44594      2.38776        -0.093851      0.001705     -0.032174
     11.28433      0.04085      9.30196        -0.042199      0.088624      0.071352
     11.28604      3.60190      0.05605         0.040874     -0.052799      0.023841
      0.00685      7.47263     -0.01038         0.116982     -0.078242     -0.058974
      3.76386      0.00767     -0.01632         0.127242      0.071943      0.025080
      3.73813      3.78576      9.55691         0.064003     -0.026569     -0.031265
      3.80608      7.56329      0.01167        -0.024158     -0.091785     -0.015267
      7.51639      0.01502      0.01584         0.045073     -0.058113     -0.073722
      7.55735      3.78469     -0.01426        -0.038183     -0.019573      0.101112
      7.57516      7.55099      0.01289        -0.060942      0.056882      0.118588
      1.96374     11.24757      7.15057         0.007925      0.046328      0.079323
      1.83948      3.86410      7.22934         0.027827     -0.090995      0.078591
      1.91805      7.55283      7.21232        -0.026727      0.016513      0.011522
      5.67304      0.00901      7.14052        -0.163711      0.015280      0.072070
      5.64420      3.79849      7.20831        -0.027108     -0.051043     -0.010621
      5.68846      7.55027      7.19345        -0.020170      0.009986     -0.092624
      9.34328      0.06664      7.12463         0.006637     -0.175797     -0.051455
      9.44466      3.77974      7.17057        -0.075365      0.019671      0.113205
      9.44421      7.56349      7.18188        -0.004906      0.231699     -0.137969
      1.83605      1.92635      5.02717         0.024810     -0.079006     -0.161680
      1.91505      5.67810      4.76695         0.035908     -0.029791     -0.069713
      1.91665      9.41511      4.76875         0.031653      0.105422      0.055691
      5.75746      1.92288      4.79786        -0.003552     -0.018622     -0.057504
      5.69358      5.66858      4.78654        -0.085340      0.007434     -0.114358
      5.69679      9.42968      4.78452        -0.049331      0.011923     -0.051330
      9.60277      1.92561      4.71335         0.103507     -0.101793     -0.074276
      9.47884      5.67845      4.79522         0.027653     -0.003746     -0.060371
      9.46474      9.46602      4.80866        -0.028492      0.006626      0.128839
     11.26080      1.80251      0.09930         0.012086     -0.041282     -0.148563
      0.02023      5.70663      0.35247        -0.077477      0.153754      0.044852
      0.03287      9.64867      0.63188        -0.104248     -0.051487      0.088097
      3.79356      1.89647      0.35276        -0.014272     -0.047766      0.073043
      3.76137      5.68170      0.40541         0.059951      0.037167      0.067220
      3.79714      9.44627      0.42760         0.066188     -0.002368     -0.075305
      7.59030      1.90113      0.40467         0.005640      0.019800     -0.039146
      7.56848      5.68464      0.42900         0.005870     -0.083639     -0.059376
      7.52729      9.44683      0.41680         0.033229     -0.093746      0.028807
      0.52886      0.52598      2.23253        -0.161769     -0.181653      0.076960
      0.05112      3.78200      1.89457        -0.003288      0.078839      0.050536
     11.31890      7.49937      2.00173         0.016859      0.010389      0.021054
      3.73691      0.03389      1.95361         0.034453     -0.011437      0.077542
      3.70567      3.76997      1.96414         0.028241     -0.044711      0.036861
      3.82698      7.55875      1.99744        -0.116677      0.055315     -0.086684
      7.53144      0.01331      1.96365         0.030010     -0.078469      0.033670
      7.62852      3.78505      1.98863        -0.109858      0.032313     -0.042573
      7.60046      7.56235      1.99836        -0.021858      0.086789      0.014773
      0.08798      1.91752      4.63548        -0.099493      0.069319      0.109908
      0.02742      5.59998      4.37288         0.000953      0.038408      0.056329
      0.02402      9.41914      4.41598        -0.012076      0.034262     -0.150484
      3.54363      1.90262      4.11424         0.035873      0.025575      0.015905
      3.79964      5.69234      4.36005        -0.059671     -0.005497      0.049546
      3.79856      9.39904      4.36477         0.029401      0.036220     -0.000401
      7.50870      1.90487      4.42932         0.032123      0.054380      0.004537
      7.56268      5.70099      4.38648         0.036095     -0.097522     -0.040612
      7.56797      9.41703      4.36723        -0.027176      0.031276     -0.032011
      1.30811      1.41415      2.44430         0.243146      0.114946      0.012876
      1.91355      5.67488      2.81053        -0.068741      0.002510     -0.015456
      1.90223      9.46115      2.81109        -0.194506     -0.003382     -0.041466
      5.72149      1.93735      2.78242         0.088817     -0.047776      0.016312
      5.68178      5.61818      2.79756         0.050776      0.053107      0.004933
      5.68102      9.47514      2.79440         0.048227      0.018894      0.038464
      9.41956      1.79736      2.87870         0.070649      0.096253      0.063232
      9.46276      5.65347      2.81146        -0.031265     -0.012494      0.016535
      9.47292      9.54129      2.80611         0.174695     -0.042206     -0.103567
      1.93650     -0.02204      5.21890         0.039980     -0.052873     -0.085703
      1.94813      3.81019      5.24776        -0.001630      0.152870      0.057147
      1.90181      7.53808      5.20173        -0.034975      0.060546      0.033925
      5.61076      0.01585      5.17311        -0.000122     -0.057462      0.036121
      5.60876      3.78835      5.19241         0.005513     -0.016486     -0.038487
      5.66675      7.55694      5.20317         0.018332     -0.094896      0.056603
      9.42280      0.02576      5.18794         0.042836     -0.031311     -0.093500
      9.40083      3.78937      5.20055         0.098701      0.039665     -0.010072
      9.48234      7.55727      5.18613        -0.022256      0.033457      0.072562
      1.91118      1.88449      6.84892         0.095351      0.054850      0.096033
      1.91015      5.69402      6.80507        -0.070190      0.056775      0.004203
      1.93265      9.40638      6.76832        -0.025870      0.046331      0.032477
      5.62856      1.90568      6.74509         0.063349     -0.031808      0.026110
      5.66212      5.66363      6.77504         0.057390      0.140061     -0.057501
      5.72965      9.43545      6.76236        -0.059099      0.080638     -0.030794
      9.41751      1.90310      6.81270         0.088475      0.119892     -0.027977
      9.45474      5.69575      6.77427         0.006448     -0.183187     -0.072085
      9.38191      9.44541      6.75151         0.019060     -0.103842     -0.072639
      1.90957     -0.02094      9.10342         0.006076     -0.057959      0.094519
      1.86921      3.77458      9.17410        -0.026778      0.046483      0.021926
      1.91013      7.61946      9.17825        -0.131859      0.004276      0.059788
      5.65662      0.00104      9.15162         0.028012      0.029988     -0.064877
      5.65631      3.80875      9.18161         0.061743     -0.025874     -0.009846
      5.68944      7.55379      9.17540        -0.197183      0.055441     -0.053681
      9.39705     11.25038      9.10341        -0.020354      0.067827      0.021745
      9.42986      3.83307      9.15395         0.042387     -0.087382      0.001729
      9.46104      7.65020      9.18493        -0.054640     -0.087267     -0.018786
     -0.00144     11.25843      7.47686        -0.032366      0.022195      0.065615
     -0.00216      3.79403      7.54262        -0.088120      0.005219     -0.020680
      0.01300      7.59246      7.62253         0.039022     -0.080454     -0.078219
      3.80168     11.29713      7.55500        -0.006334     -0.028441      0.046754
      3.76974      3.78531      7.60729        -0.017387      0.072914      0.035657
      3.79700      7.56665      7.60297         0.130019     -0.044997      0.082191
      7.51577      0.06071      7.56622        -0.057534     -0.051559     -0.056764
      7.53073      3.78133      7.60372         0.114999      0.008816     -0.052130
      7.56634      7.50933      7.60963         0.068134      0.049403      0.006941
 -----------------------------------------------------------------------------------
    total drift:                               -0.029738     -0.018215     -0.147329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.18704460 eV

  energy  without entropy=    -1176.18704460  energy(sigma->0) =    -1176.18704460
 
 d Force = 0.2596774E-01[ 0.101E-01, 0.419E-01]  d Energy = 0.2614967E-01-0.182E-03
 d Force =-0.1033678E+02[-0.104E+02,-0.102E+02]  d Ewald  =-0.1033644E+02-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8011: real time    2.8156


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.026150  1 .order   -0.025968   -0.041870   -0.010066
  (g-gl).g = 0.780E-01      g.g   = 0.824E-01  gl.gl    = 0.711E-01
 g(Force)  = 0.824E-01   g(Stress)= 0.000E+00 ortho     = 0.485E-04
 gamma     =   1.09727
 trial     =   0.50750
 opt step  =   0.66125  (harmonic =   0.66812) maximal distance =0.00911682
 next E    = -1176.188574   (d E  =  -0.02768)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0383: real time    0.0604
    FEWALD:  cpu time    0.0035: real time    0.0036

 real space projection operators:
  total allocation   :      26272.73 KBytes
  max/ min on nodes  :       2199.22       2181.66

    ORTHCH:  cpu time    0.3402: real time    0.3456
     LOOP+:  cpu time  548.9457: real time  555.7634


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3262
    SETDIJ:  cpu time    2.4825: real time    2.5133
     EDDAV:  cpu time   58.3942: real time   59.0102
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1208
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.3177: real time   61.9730

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.9473168E-02  (-0.5780071E-01)
 number of electron     852.0000022 magnetization      -0.0000001
 augmentation part      163.9917351 magnetization       0.0006484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57917.34181681
  -Hartree energ DENC   =    -26083.55773448
  -exchange      EXHF   =      2657.99408030
  -V(xc)+E(xc)   XCENC  =      3214.42783413
  PAW double counting   =    104458.48514579  -103498.13548596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.86671859
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.17757275 eV

  energy without entropy =    -1176.17757275  energy(sigma->0) =    -1176.17757275
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3222: real time    0.3237
    SETDIJ:  cpu time    2.4445: real time    2.4521
     EDDAV:  cpu time   58.3866: real time   58.7987
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1184
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.2740: real time   61.6954

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.1037933E-01  (-0.4902186E-02)
 number of electron     852.0000022 magnetization      -0.0000001
 augmentation part      163.9906817 magnetization       0.0006380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57917.34181681
  -Hartree energ DENC   =    -26083.77380772
  -exchange      EXHF   =      2658.03920627
  -V(xc)+E(xc)   XCENC  =      3214.43928771
  PAW double counting   =    104462.59517013  -103502.23563313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.72748141
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18795208 eV

  energy without entropy =    -1176.18795208  energy(sigma->0) =    -1176.18795208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3184
    SETDIJ:  cpu time    2.4879: real time    2.4890
     EDDAV:  cpu time   58.5829: real time   59.1303
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.5122: real time   62.0614

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.6210409E-03  (-0.4314350E-03)
 number of electron     852.0000021 magnetization      -0.0000001
 augmentation part      163.9889798 magnetization       0.0006519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57917.34181681
  -Hartree energ DENC   =    -26083.99540944
  -exchange      EXHF   =      2658.04023094
  -V(xc)+E(xc)   XCENC  =      3214.44608612
  PAW double counting   =    104466.25258935  -103505.88083437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.52654178
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18857312 eV

  energy without entropy =    -1176.18857312  energy(sigma->0) =    -1176.18857312
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3194
    SETDIJ:  cpu time    2.4361: real time    2.4504
     EDDAV:  cpu time   58.5515: real time   58.9050
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1176: real time    0.1177
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4266: real time   61.7948

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) : 0.3822983E-04  (-0.2574474E-04)
 number of electron     852.0000021 magnetization      -0.0000001
 augmentation part      163.9885979 magnetization       0.0006520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57917.34181681
  -Hartree energ DENC   =    -26084.09385971
  -exchange      EXHF   =      2658.03641893
  -V(xc)+E(xc)   XCENC  =      3214.44855958
  PAW double counting   =    104468.61254264  -103508.22480983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.44269257
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18853489 eV

  energy without entropy =    -1176.18853489  energy(sigma->0) =    -1176.18853489
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3230
    SETDIJ:  cpu time    2.4476: real time    2.4482
     EDDAV:  cpu time   57.6078: real time   58.2809
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1209
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   60.5005: real time   61.1760

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1137648E-04  (-0.5390108E-05)
 number of electron     852.0000021 magnetization      -0.0000001
 augmentation part      163.9884609 magnetization       0.0006473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57917.34181681
  -Hartree energ DENC   =    -26084.13258016
  -exchange      EXHF   =      2658.03399239
  -V(xc)+E(xc)   XCENC  =      3214.44923831
  PAW double counting   =    104470.04097541  -103509.64273443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.41272111
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18852351 eV

  energy without entropy =    -1176.18852351  energy(sigma->0) =    -1176.18852351
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3228
    SETDIJ:  cpu time    2.4358: real time    2.4587
     EDDAV:  cpu time   56.7165: real time   57.1847
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.4705: real time   59.9671

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3570603E-06  (-0.1567601E-05)
 number of electron     852.0000021 magnetization      -0.0000001
 augmentation part      163.9884609 magnetization       0.0006473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57917.34181681
  -Hartree energ DENC   =    -26084.14994705
  -exchange      EXHF   =      2658.03284169
  -V(xc)+E(xc)   XCENC  =      3214.44940572
  PAW double counting   =    104470.87821695  -103510.47289786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.40144868
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.18852316 eV

  energy without entropy =    -1176.18852316  energy(sigma->0) =    -1176.18852316
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.1052       2 -72.1429       3 -72.0437       4 -72.4704       5 -72.5211
       6 -72.0609       7 -72.4297       8 -72.4827       9 -72.0302      10 -72.0404
      11 -72.4403      12 -72.4817      13 -72.4029      14 -72.5008      15 -72.4429
      16 -72.4237      17 -72.4565      18 -72.4310      19 -72.3740      20 -72.4854
      21 -72.4732      22 -72.4369      23 -72.5323      24 -72.3285      25 -72.3943
      26 -72.4780      27 -71.9783      28 -72.4540      29 -72.4776      30 -72.4180
      31 -72.4580      32 -72.5009      33 -72.0799      34 -72.4254      35 -72.4315
      36 -63.8327      37 -64.0896      38 -64.1633      39 -64.0960      40 -64.1312
      41 -64.1980      42 -64.0915      43 -64.1156      44 -64.0918      45 -68.9321
      46 -63.8990      47 -64.7140      48 -64.1765      49 -64.1442      50 -64.1859
      51 -64.1316      52 -64.0561      53 -64.1062      54 -63.8563      55 -64.0917
      56 -64.1390      57 -64.1110      58 -64.1073      59 -64.1530      60 -64.1244
      61 -64.1232      62 -64.1673      63 -68.9410      64 -64.1286      65 -64.2060
      66 -64.6657      67 -64.1059      68 -64.1845      69 -63.8852      70 -64.1052
      71 -64.1806      72 -64.1789      73 -64.1597      74 -64.1591      75 -64.1759
      76 -64.1504      77 -64.1541      78 -64.1098      79 -64.0427      80 -64.0833
      81 -64.4125      82 -64.2708      83 -64.3173      84 -64.1946      85 -64.1832
      86 -64.1971      87 -64.0042      88 -64.0970      89 -64.0391      90 -64.2033
      91 -64.1214      92 -64.1789      93 -64.1155      94 -64.0577      95 -64.1751
      96 -64.1052      97 -64.0385      98 -64.1958      99 -64.4080     100 -64.0018
     101 -64.2159     102 -64.2785     103 -64.0848     104 -64.2034     105 -64.2647
     106 -64.0710     107 -64.1945
 
 
 
 E-fermi :   2.4037     XC(G=0):  -8.7405     alpha+bet :-12.3988

 Fermi energy:         2.4036660405

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4972      1.00000
      2     -58.4869      1.00000
      3     -58.4687      1.00000
      4     -58.4614      1.00000
      5     -58.4552      1.00000
      6     -58.4518      1.00000
      7     -58.4467      1.00000
      8     -58.4425      1.00000
      9     -58.4397      1.00000
     10     -58.4371      1.00000
     11     -58.4365      1.00000
     12     -58.4209      1.00000
     13     -58.4186      1.00000
     14     -58.4151      1.00000
     15     -58.4145      1.00000
     16     -58.4119      1.00000
     17     -58.4074      1.00000
     18     -58.4027      1.00000
     19     -58.3966      1.00000
     20     -58.3945      1.00000
     21     -58.3935      1.00000
     22     -58.3816      1.00000
     23     -58.3757      1.00000
     24     -58.3696      1.00000
     25     -58.3485      1.00000
     26     -58.3467      1.00000
     27     -58.3090      1.00000
     28     -58.1875      1.00000
     29     -58.1041      1.00000
     30     -58.0944      1.00000
     31     -58.0725      1.00000
     32     -58.0655      1.00000
     33     -58.0512      1.00000
     34     -58.0229      1.00000
     35     -58.0221      1.00000
     36     -33.3116      1.00000
     37     -33.2893      1.00000
     38     -33.2790      1.00000
     39     -33.2693      1.00000
     40     -33.2604      1.00000
     41     -33.2483      1.00000
     42     -33.2337      1.00000
     43     -33.2281      1.00000
     44     -33.2205      1.00000
     45     -33.2112      1.00000
     46     -33.2044      1.00000
     47     -33.2002      1.00000
     48     -33.1952      1.00000
     49     -33.1899      1.00000
     50     -33.1857      1.00000
     51     -33.1670      1.00000
     52     -33.1628      1.00000
     53     -33.1573      1.00000
     54     -33.1482      1.00000
     55     -33.1382      1.00000
     56     -33.1314      1.00000
     57     -33.1212      1.00000
     58     -33.1205      1.00000
     59     -33.1153      1.00000
     60     -33.1136      1.00000
     61     -33.1071      1.00000
     62     -33.0985      1.00000
     63     -33.0939      1.00000
     64     -33.0914      1.00000
     65     -33.0894      1.00000
     66     -33.0810      1.00000
     67     -33.0764      1.00000
     68     -33.0735      1.00000
     69     -33.0691      1.00000
     70     -33.0681      1.00000
     71     -33.0620      1.00000
     72     -33.0553      1.00000
     73     -33.0534      1.00000
     74     -33.0522      1.00000
     75     -33.0457      1.00000
     76     -33.0409      1.00000
     77     -33.0397      1.00000
     78     -33.0349      1.00000
     79     -33.0292      1.00000
     80     -33.0273      1.00000
     81     -33.0238      1.00000
     82     -33.0192      1.00000
     83     -33.0145      1.00000
     84     -33.0120      1.00000
     85     -33.0077      1.00000
     86     -33.0048      1.00000
     87     -32.9970      1.00000
     88     -32.9919      1.00000
     89     -32.9867      1.00000
     90     -32.9825      1.00000
     91     -32.9786      1.00000
     92     -32.9713      1.00000
     93     -32.9655      1.00000
     94     -32.9597      1.00000
     95     -32.9576      1.00000
     96     -32.9549      1.00000
     97     -32.9510      1.00000
     98     -32.9453      1.00000
     99     -32.9424      1.00000
    100     -32.9376      1.00000
    101     -32.9314      1.00000
    102     -32.9304      1.00000
    103     -32.9228      1.00000
    104     -32.9186      1.00000
    105     -32.9160      1.00000
    106     -32.9077      1.00000
    107     -32.9046      1.00000
    108     -32.9006      1.00000
    109     -32.8975      1.00000
    110     -32.8899      1.00000
    111     -32.8826      1.00000
    112     -32.8802      1.00000
    113     -32.8750      1.00000
    114     -32.8717      1.00000
    115     -32.8625      1.00000
    116     -32.8601      1.00000
    117     -32.8537      1.00000
    118     -32.8432      1.00000
    119     -32.8391      1.00000
    120     -32.8284      1.00000
    121     -32.7991      1.00000
    122     -32.7748      1.00000
    123     -32.7498      1.00000
    124     -32.7472      1.00000
    125     -32.7270      1.00000
    126     -32.7195      1.00000
    127     -32.7047      1.00000
    128     -32.7026      1.00000
    129     -32.6827      1.00000
    130     -32.6800      1.00000
    131     -32.6712      1.00000
    132     -32.6538      1.00000
    133     -32.6521      1.00000
    134     -32.6386      1.00000
    135     -32.6314      1.00000
    136     -32.6258      1.00000
    137     -32.6206      1.00000
    138     -32.6014      1.00000
    139     -32.5704      1.00000
    140     -32.5653      1.00000
    141     -26.7624      1.00000
    142     -17.1679      1.00000
    143     -16.8131      1.00000
    144     -16.7968      1.00000
    145     -16.7648      1.00000
    146     -16.7048      1.00000
    147     -16.5873      1.00000
    148     -16.5714      1.00000
    149     -16.5196      1.00000
    150     -16.5006      1.00000
    151     -16.4760      1.00000
    152     -16.4299      1.00000
    153     -16.2819      1.00000
    154     -16.2321      1.00000
    155     -16.2214      1.00000
    156     -16.1218      1.00000
    157     -16.0979      1.00000
    158     -16.0530      1.00000
    159     -15.9849      1.00000
    160     -15.9700      1.00000
    161     -15.9622      1.00000
    162     -15.9515      1.00000
    163     -15.9469      1.00000
    164     -15.9433      1.00000
    165     -15.9176      1.00000
    166     -15.9080      1.00000
    167     -15.8948      1.00000
    168     -15.8834      1.00000
    169     -15.8698      1.00000
    170     -15.8638      1.00000
    171     -15.8618      1.00000
    172     -15.8459      1.00000
    173     -15.8369      1.00000
    174     -15.8344      1.00000
    175     -15.8081      1.00000
    176     -15.8028      1.00000
    177     -15.7780      1.00000
    178     -15.7535      1.00000
    179     -15.6971      1.00000
    180     -15.6720      1.00000
    181     -15.6569      1.00000
    182     -15.6524      1.00000
    183     -15.6383      1.00000
    184     -15.6368      1.00000
    185     -15.6282      1.00000
    186     -15.6057      1.00000
    187     -15.5741      1.00000
    188     -15.5660      1.00000
    189     -15.5587      1.00000
    190     -15.5469      1.00000
    191     -15.5396      1.00000
    192     -15.5276      1.00000
    193     -15.5202      1.00000
    194     -15.5013      1.00000
    195     -15.4851      1.00000
    196     -15.4743      1.00000
    197     -15.4662      1.00000
    198     -15.4537      1.00000
    199     -15.4406      1.00000
    200     -15.4326      1.00000
    201     -15.4298      1.00000
    202     -15.4108      1.00000
    203     -15.3969      1.00000
    204     -15.3764      1.00000
    205     -15.3449      1.00000
    206     -15.3366      1.00000
    207     -15.3031      1.00000
    208     -15.1660      1.00000
    209     -15.0952      1.00000
    210     -15.0645      1.00000
    211     -15.0405      1.00000
    212     -13.2378      1.00000
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    566      10.1964      0.00000
    567      10.2201      0.00000
    568      10.2370      0.00000
 Fermi energy:         2.4036660405

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4972      1.00000
      2     -58.4870      1.00000
      3     -58.4688      1.00000
      4     -58.4614      1.00000
      5     -58.4553      1.00000
      6     -58.4515      1.00000
      7     -58.4467      1.00000
      8     -58.4426      1.00000
      9     -58.4398      1.00000
     10     -58.4370      1.00000
     11     -58.4365      1.00000
     12     -58.4209      1.00000
     13     -58.4191      1.00000
     14     -58.4152      1.00000
     15     -58.4145      1.00000
     16     -58.4119      1.00000
     17     -58.4072      1.00000
     18     -58.4026      1.00000
     19     -58.3965      1.00000
     20     -58.3944      1.00000
     21     -58.3934      1.00000
     22     -58.3816      1.00000
     23     -58.3757      1.00000
     24     -58.3696      1.00000
     25     -58.3485      1.00000
     26     -58.3467      1.00000
     27     -58.3089      1.00000
     28     -58.1870      1.00000
     29     -58.1020      1.00000
     30     -58.0954      1.00000
     31     -58.0723      1.00000
     32     -58.0671      1.00000
     33     -58.0507      1.00000
     34     -58.0254      1.00000
     35     -58.0203      1.00000
     36     -33.3116      1.00000
     37     -33.2894      1.00000
     38     -33.2790      1.00000
     39     -33.2693      1.00000
     40     -33.2604      1.00000
     41     -33.2482      1.00000
     42     -33.2337      1.00000
     43     -33.2280      1.00000
     44     -33.2205      1.00000
     45     -33.2112      1.00000
     46     -33.2044      1.00000
     47     -33.2002      1.00000
     48     -33.1952      1.00000
     49     -33.1899      1.00000
     50     -33.1857      1.00000
     51     -33.1670      1.00000
     52     -33.1629      1.00000
     53     -33.1572      1.00000
     54     -33.1482      1.00000
     55     -33.1382      1.00000
     56     -33.1314      1.00000
     57     -33.1212      1.00000
     58     -33.1206      1.00000
     59     -33.1153      1.00000
     60     -33.1137      1.00000
     61     -33.1070      1.00000
     62     -33.0984      1.00000
     63     -33.0939      1.00000
     64     -33.0914      1.00000
     65     -33.0894      1.00000
     66     -33.0810      1.00000
     67     -33.0763      1.00000
     68     -33.0734      1.00000
     69     -33.0691      1.00000
     70     -33.0681      1.00000
     71     -33.0621      1.00000
     72     -33.0554      1.00000
     73     -33.0533      1.00000
     74     -33.0522      1.00000
     75     -33.0456      1.00000
     76     -33.0409      1.00000
     77     -33.0397      1.00000
     78     -33.0348      1.00000
     79     -33.0291      1.00000
     80     -33.0273      1.00000
     81     -33.0238      1.00000
     82     -33.0192      1.00000
     83     -33.0145      1.00000
     84     -33.0120      1.00000
     85     -33.0076      1.00000
     86     -33.0047      1.00000
     87     -32.9970      1.00000
     88     -32.9919      1.00000
     89     -32.9869      1.00000
     90     -32.9825      1.00000
     91     -32.9787      1.00000
     92     -32.9713      1.00000
     93     -32.9655      1.00000
     94     -32.9597      1.00000
     95     -32.9576      1.00000
     96     -32.9548      1.00000
     97     -32.9510      1.00000
     98     -32.9453      1.00000
     99     -32.9424      1.00000
    100     -32.9376      1.00000
    101     -32.9313      1.00000
    102     -32.9302      1.00000
    103     -32.9228      1.00000
    104     -32.9186      1.00000
    105     -32.9160      1.00000
    106     -32.9077      1.00000
    107     -32.9046      1.00000
    108     -32.9007      1.00000
    109     -32.8975      1.00000
    110     -32.8899      1.00000
    111     -32.8828      1.00000
    112     -32.8801      1.00000
    113     -32.8736      1.00000
    114     -32.8721      1.00000
    115     -32.8627      1.00000
    116     -32.8603      1.00000
    117     -32.8540      1.00000
    118     -32.8432      1.00000
    119     -32.8392      1.00000
    120     -32.8284      1.00000
    121     -32.7992      1.00000
    122     -32.7758      1.00000
    123     -32.7488      1.00000
    124     -32.7468      1.00000
    125     -32.7273      1.00000
    126     -32.7200      1.00000
    127     -32.7038      1.00000
    128     -32.7017      1.00000
    129     -32.6829      1.00000
    130     -32.6801      1.00000
    131     -32.6717      1.00000
    132     -32.6539      1.00000
    133     -32.6523      1.00000
    134     -32.6387      1.00000
    135     -32.6313      1.00000
    136     -32.6268      1.00000
    137     -32.6192      1.00000
    138     -32.6022      1.00000
    139     -32.5706      1.00000
    140     -32.5659      1.00000
    141     -26.7629      1.00000
    142     -17.1678      1.00000
    143     -16.8130      1.00000
    144     -16.7966      1.00000
    145     -16.7647      1.00000
    146     -16.7046      1.00000
    147     -16.5864      1.00000
    148     -16.5717      1.00000
    149     -16.5194      1.00000
    150     -16.5005      1.00000
    151     -16.4756      1.00000
    152     -16.4301      1.00000
    153     -16.2817      1.00000
    154     -16.2315      1.00000
    155     -16.2219      1.00000
    156     -16.1220      1.00000
    157     -16.0982      1.00000
    158     -16.0530      1.00000
    159     -15.9839      1.00000
    160     -15.9697      1.00000
    161     -15.9624      1.00000
    162     -15.9517      1.00000
    163     -15.9468      1.00000
    164     -15.9427      1.00000
    165     -15.9175      1.00000
    166     -15.9080      1.00000
    167     -15.8950      1.00000
    168     -15.8825      1.00000
    169     -15.8705      1.00000
    170     -15.8642      1.00000
    171     -15.8620      1.00000
    172     -15.8457      1.00000
    173     -15.8369      1.00000
    174     -15.8342      1.00000
    175     -15.8078      1.00000
    176     -15.8032      1.00000
    177     -15.7777      1.00000
    178     -15.7534      1.00000
    179     -15.6972      1.00000
    180     -15.6717      1.00000
    181     -15.6567      1.00000
    182     -15.6518      1.00000
    183     -15.6388      1.00000
    184     -15.6363      1.00000
    185     -15.6285      1.00000
    186     -15.6054      1.00000
    187     -15.5744      1.00000
    188     -15.5668      1.00000
    189     -15.5573      1.00000
    190     -15.5464      1.00000
    191     -15.5390      1.00000
    192     -15.5278      1.00000
    193     -15.5203      1.00000
    194     -15.5008      1.00000
    195     -15.4852      1.00000
    196     -15.4742      1.00000
    197     -15.4664      1.00000
    198     -15.4534      1.00000
    199     -15.4411      1.00000
    200     -15.4326      1.00000
    201     -15.4295      1.00000
    202     -15.4113      1.00000
    203     -15.3963      1.00000
    204     -15.3766      1.00000
    205     -15.3448      1.00000
    206     -15.3360      1.00000
    207     -15.3030      1.00000
    208     -15.1651      1.00000
    209     -15.0991      1.00000
    210     -15.0581      1.00000
    211     -15.0436      1.00000
    212     -13.2387      1.00000
    213      -6.5444      1.00000
    214      -6.1585      1.00000
    215      -4.3798      1.00000
    216      -3.0427      1.00000
    217      -3.0237      1.00000
    218      -3.0142      1.00000
    219      -2.9858      1.00000
    220      -2.9739      1.00000
    221      -2.9712      1.00000
    222      -2.9634      1.00000
    223      -2.9626      1.00000
    224      -2.9211      1.00000
    225      -2.9058      1.00000
    226      -2.8975      1.00000
    227      -2.8814      1.00000
    228      -2.8482      1.00000
    229      -2.8448      1.00000
    230      -2.8330      1.00000
    231      -2.8017      1.00000
    232      -2.7720      1.00000
    233      -2.7497      1.00000
    234      -2.7312      1.00000
    235      -2.6343      1.00000
    236      -2.5166      1.00000
    237      -2.4973      1.00000
    238      -2.4332      1.00000
    239      -2.3771      1.00000
    240      -2.3648      1.00000
    241      -2.3289      1.00000
    242      -2.3206      1.00000
    243      -2.2661      1.00000
    244      -2.1760      1.00000
    245      -2.1435      1.00000
    246      -2.1398      1.00000
    247      -2.0899      1.00000
    248      -1.9887      1.00000
    249      -1.9844      1.00000
    250      -1.9792      1.00000
    251      -1.9361      1.00000
    252      -1.9276      1.00000
    253      -1.9189      1.00000
    254      -1.9116      1.00000
    255      -1.9046      1.00000
    256      -1.8952      1.00000
    257      -1.8879      1.00000
    258      -1.8776      1.00000
    259      -1.8693      1.00000
    260      -1.8591      1.00000
    261      -1.8296      1.00000
    262      -1.8120      1.00000
    263      -1.7850      1.00000
    264      -1.7772      1.00000
    265      -1.7597      1.00000
    266      -1.7472      1.00000
    267      -1.7198      1.00000
    268      -1.7070      1.00000
    269      -1.7024      1.00000
    270      -1.6659      1.00000
    271      -1.6554      1.00000
    272      -1.6499      1.00000
    273      -1.6236      1.00000
    274      -1.6078      1.00000
    275      -1.5863      1.00000
    276      -1.5723      1.00000
    277      -1.5632      1.00000
    278      -1.4599      1.00000
    279      -1.4266      1.00000
    280      -1.4177      1.00000
    281      -1.4061      1.00000
    282      -1.3623      1.00000
    283      -1.3564      1.00000
    284      -1.3292      1.00000
    285      -1.3027      1.00000
    286      -1.2860      1.00000
    287      -1.2744      1.00000
    288      -1.2519      1.00000
    289      -1.2374      1.00000
    290      -1.2298      1.00000
    291      -1.2210      1.00000
    292      -1.2043      1.00000
    293      -1.1957      1.00000
    294      -1.1854      1.00000
    295      -1.1601      1.00000
    296      -1.1584      1.00000
    297      -1.1296      1.00000
    298      -1.1172      1.00000
    299      -1.1135      1.00000
    300      -1.1068      1.00000
    301      -1.0838      1.00000
    302      -1.0734      1.00000
    303      -1.0640      1.00000
    304      -1.0535      1.00000
    305      -1.0292      1.00000
    306      -1.0225      1.00000
    307      -1.0209      1.00000
    308      -0.9908      1.00000
    309      -0.9748      1.00000
    310      -0.9563      1.00000
    311      -0.9531      1.00000
    312      -0.9493      1.00000
    313      -0.9454      1.00000
    314      -0.9136      1.00000
    315      -0.9067      1.00000
    316      -0.8900      1.00000
    317      -0.8468      1.00000
    318      -0.8158      1.00000
    319      -0.7896      1.00000
    320      -0.7644      1.00000
    321      -0.7153      1.00000
    322      -0.7106      1.00000
    323      -0.6251      1.00000
    324      -0.5869      1.00000
    325      -0.5479      1.00000
    326      -0.5294      1.00000
    327      -0.4875      1.00000
    328      -0.3469      1.00000
    329      -0.2743      1.00000
    330      -0.2255      1.00000
    331      -0.2149      1.00000
    332      -0.2098      1.00000
    333      -0.1615      1.00000
    334      -0.1431      1.00000
    335      -0.1289      1.00000
    336      -0.1090      1.00000
    337      -0.1025      1.00000
    338      -0.0832      1.00000
    339      -0.0688      1.00000
    340      -0.0485      1.00000
    341      -0.0430      1.00000
    342      -0.0315      1.00000
    343      -0.0293      1.00000
    344      -0.0165      1.00000
    345       0.0557      1.00000
    346       0.0629      1.00000
    347       0.1181      1.00000
    348       0.1603      1.00000
    349       0.1700      1.00000
    350       0.2903      1.00000
    351       0.3480      1.00000
    352       0.3525      1.00000
    353       0.3803      1.00000
    354       0.4026      1.00000
    355       0.4179      1.00000
    356       0.4453      1.00000
    357       0.4646      1.00000
    358       0.4910      1.00000
    359       0.4958      1.00000
    360       0.5342      1.00000
    361       0.5554      1.00000
    362       0.5677      1.00000
    363       0.6060      1.00000
    364       0.6173      1.00000
    365       0.6531      1.00000
    366       0.6694      1.00000
    367       0.6886      1.00000
    368       0.7154      1.00000
    369       0.7291      1.00000
    370       0.7506      1.00000
    371       0.7763      1.00000
    372       0.7985      1.00000
    373       0.8304      1.00000
    374       0.8452      1.00000
    375       0.9188      1.00000
    376       0.9384      1.00000
    377       0.9962      1.00000
    378       1.0358      1.00000
    379       1.0716      1.00000
    380       1.0770      1.00000
    381       1.0897      1.00000
    382       1.1241      1.00000
    383       1.1632      1.00000
    384       1.1829      1.00000
    385       1.1995      1.00000
    386       1.2182      1.00000
    387       1.2419      1.00000
    388       1.2564      1.00000
    389       1.2894      1.00000
    390       1.3001      1.00000
    391       1.3160      1.00000
    392       1.3192      1.00000
    393       1.3643      1.00000
    394       1.3729      1.00000
    395       1.3773      1.00000
    396       1.3848      1.00000
    397       1.3943      1.00000
    398       1.4014      1.00000
    399       1.4130      1.00000
    400       1.4262      1.00000
    401       1.4416      1.00000
    402       1.4467      1.00000
    403       1.4558      1.00000
    404       1.4852      1.00000
    405       1.5106      1.00000
    406       1.5369      1.00000
    407       1.5636      1.00000
    408       1.5960      1.00000
    409       1.6268      1.00000
    410       1.6587      1.00000
    411       1.6666      1.00000
    412       1.6929      1.00000
    413       1.7829      1.00000
    414       1.8569      1.00000
    415       1.9132      1.00000
    416       1.9478      1.00000
    417       1.9569      1.00000
    418       1.9769      1.00000
    419       1.9822      1.00000
    420       1.9941      1.00000
    421       2.0036      1.00000
    422       2.0298      1.00000
    423       2.0820      1.00000
    424       2.1197      1.00000
    425       2.1373      1.00000
    426       2.1598      1.00000
    427       5.0865      0.00000
    428       6.0193      0.00000
    429       6.3598      0.00000
    430       6.4622      0.00000
    431       6.7521      0.00000
    432       6.8915      0.00000
    433       6.9095      0.00000
    434       6.9202      0.00000
    435       6.9494      0.00000
    436       6.9549      0.00000
    437       6.9692      0.00000
    438       6.9754      0.00000
    439       6.9952      0.00000
    440       7.0531      0.00000
    441       7.0843      0.00000
    442       7.0924      0.00000
    443       7.0972      0.00000
    444       7.1112      0.00000
    445       7.1199      0.00000
    446       7.1301      0.00000
    447       7.1407      0.00000
    448       7.1510      0.00000
    449       7.1528      0.00000
    450       7.1747      0.00000
    451       7.1927      0.00000
    452       7.1939      0.00000
    453       7.2062      0.00000
    454       7.2283      0.00000
    455       7.2556      0.00000
    456       7.2648      0.00000
    457       7.2703      0.00000
    458       7.2888      0.00000
    459       7.2951      0.00000
    460       7.3046      0.00000
    461       7.3344      0.00000
    462       7.3526      0.00000
    463       7.3615      0.00000
    464       7.3808      0.00000
    465       7.4057      0.00000
    466       7.4277      0.00000
    467       7.4374      0.00000
    468       7.4432      0.00000
    469       7.4579      0.00000
    470       7.4781      0.00000
    471       7.4961      0.00000
    472       7.5082      0.00000
    473       7.5172      0.00000
    474       7.5398      0.00000
    475       7.5598      0.00000
    476       7.5632      0.00000
    477       7.5841      0.00000
    478       7.5999      0.00000
    479       7.6057      0.00000
    480       7.6115      0.00000
    481       7.6216      0.00000
    482       7.6336      0.00000
    483       7.6611      0.00000
    484       7.6860      0.00000
    485       7.7002      0.00000
    486       7.7187      0.00000
    487       7.7375      0.00000
    488       7.7674      0.00000
    489       7.7812      0.00000
    490       7.8679      0.00000
    491       7.8740      0.00000
    492       7.8789      0.00000
    493       7.8885      0.00000
    494       7.9028      0.00000
    495       7.9153      0.00000
    496       7.9379      0.00000
    497       7.9515      0.00000
    498       7.9718      0.00000
    499       7.9729      0.00000
    500       7.9965      0.00000
    501       8.0215      0.00000
    502       8.0456      0.00000
    503       8.0533      0.00000
    504       8.0986      0.00000
    505       8.1614      0.00000
    506       8.2344      0.00000
    507       8.2743      0.00000
    508       8.2942      0.00000
    509       8.2997      0.00000
    510       8.3349      0.00000
    511       8.3423      0.00000
    512       8.3721      0.00000
    513       8.3804      0.00000
    514       8.3989      0.00000
    515       8.4071      0.00000
    516       8.4231      0.00000
    517       8.4532      0.00000
    518       8.4602      0.00000
    519       8.4817      0.00000
    520       8.5002      0.00000
    521       8.5751      0.00000
    522       8.6001      0.00000
    523       8.6022      0.00000
    524       8.6405      0.00000
    525       8.6530      0.00000
    526       8.7330      0.00000
    527       8.8347      0.00000
    528       8.8410      0.00000
    529       8.8890      0.00000
    530       8.8990      0.00000
    531       8.9492      0.00000
    532       8.9925      0.00000
    533       9.0172      0.00000
    534       9.0298      0.00000
    535       9.0500      0.00000
    536       9.1187      0.00000
    537       9.1541      0.00000
    538       9.1953      0.00000
    539       9.1960      0.00000
    540       9.2309      0.00000
    541       9.2349      0.00000
    542       9.2680      0.00000
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    546       9.4948      0.00000
    547       9.5288      0.00000
    548       9.6951      0.00000
    549       9.7107      0.00000
    550       9.7865      0.00000
    551       9.8178      0.00000
    552       9.8328      0.00000
    553       9.8496      0.00000
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    555       9.9058      0.00000
    556       9.9159      0.00000
    557       9.9349      0.00000
    558       9.9692      0.00000
    559       9.9773      0.00000
    560      10.0188      0.00000
    561      10.0542      0.00000
    562      10.0718      0.00000
    563      10.0978      0.00000
    564      10.1508      0.00000
    565      10.1741      0.00000
    566      10.1953      0.00000
    567      10.2229      0.00000
    568      10.2376      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.831 -19.148   0.021   0.009  -0.000  -0.027  -0.010  -0.000
-19.148   7.118   0.013   0.003   0.000   0.002   0.001  -0.000
  0.021   0.013 -23.116   0.042  -0.003   7.516  -0.030   0.002
  0.009   0.003   0.042 -23.163  -0.003  -0.030   7.550   0.002
 -0.000   0.000  -0.003  -0.003 -23.166   0.002   0.002   7.553
 -0.027   0.002   7.516  -0.030   0.002   6.409   0.013  -0.001
 -0.010   0.001  -0.030   7.550   0.002   0.013   6.392  -0.001
 -0.000  -0.000   0.002   0.002   7.553  -0.001  -0.001   6.388
 -0.002  -0.001  -0.001  -0.000   0.012   0.000   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.004  -0.007  -0.020   0.002  -0.000   0.011  -0.003   0.000
 -0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.001   0.023   0.004  -0.001
 -0.002  -0.001  -0.001  -0.000   0.016   0.000   0.000  -0.014
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003  -0.000   0.014  -0.004   0.000
 -0.002  -0.001  -0.000   0.000  -0.002   0.000  -0.000  -0.004
 -0.016  -0.010  -0.049  -0.017   0.001   0.028   0.005  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.831 -19.146   0.021   0.009   0.000  -0.027  -0.010  -0.000
-19.146   7.117   0.013   0.003   0.000   0.002   0.001   0.000
  0.021   0.013 -23.115   0.042  -0.003   7.515  -0.031   0.002
  0.009   0.003   0.042 -23.162  -0.003  -0.031   7.549   0.002
  0.000   0.000  -0.003  -0.003 -23.165   0.002   0.002   7.552
 -0.027   0.002   7.515  -0.031   0.002   6.410   0.013  -0.001
 -0.010   0.001  -0.031   7.549   0.002   0.013   6.393  -0.001
 -0.000   0.000   0.002   0.002   7.552  -0.001  -0.001   6.388
 -0.002  -0.001  -0.001  -0.000   0.012   0.000  -0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014  -0.000
 -0.004  -0.007  -0.020   0.002  -0.000   0.012  -0.003   0.000
 -0.002  -0.001  -0.000   0.000  -0.002  -0.000  -0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.001   0.023   0.004  -0.000
 -0.002  -0.001  -0.001  -0.000   0.016   0.000  -0.000  -0.014
  0.026   0.022   0.033   0.023  -0.000  -0.015  -0.018  -0.000
 -0.006  -0.009  -0.025   0.003  -0.000   0.014  -0.004   0.000
 -0.002  -0.001  -0.000   0.000  -0.002  -0.000  -0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.001   0.028   0.006  -0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.002   0.038  -0.015  -0.001  -0.032   0.002  -0.034   0.013
 -0.134   1.560  -0.005  -0.001  -0.000  -0.119  -0.012  -0.001  -0.034   0.519  -0.285  -0.012  -0.313   0.023  -0.323   0.187
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.003  -0.081   0.042   0.001   0.094  -0.003   0.071  -0.036
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081  -0.000   0.001   0.000   0.017  -0.000   0.063  -0.001  -0.002  -0.015
  0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.001   0.000   0.048  -0.004  -0.020  -0.001  -0.000
 -0.001  -0.119  -0.075   0.003  -0.000   0.232   0.024  -0.002   0.015  -0.452   0.208   0.007   0.460  -0.009   0.289  -0.129
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192  -0.001   0.006  -0.042   0.054  -0.001   0.303  -0.004   0.025  -0.033
 -0.000  -0.001  -0.000  -0.000  -0.082  -0.002  -0.001   0.207   0.054   0.008   0.002   0.316  -0.019  -0.041  -0.005  -0.001
 -0.002  -0.034   0.003   0.001   0.022   0.015   0.006   0.054   3.159  -0.045   0.068   0.612   0.150  -1.884   0.026  -0.047
  0.038   0.519  -0.081   0.000   0.001  -0.452  -0.042   0.008  -0.045   4.282  -0.662  -0.030  -1.342   0.026  -2.662   0.415
 -0.015  -0.285   0.042   0.017   0.000   0.208   0.054   0.002   0.068  -0.662   8.489   0.039   0.522  -0.048   0.411  -5.525
 -0.001  -0.012   0.001  -0.000   0.048   0.007  -0.001   0.316   0.612  -0.030   0.039   3.263  -0.021  -0.391   0.018  -0.026
 -0.032  -0.313   0.094   0.063  -0.004   0.460   0.303  -0.019   0.150  -1.342   0.522  -0.021  10.354  -0.103   0.872  -0.362
  0.002   0.023  -0.003  -0.001  -0.020  -0.009  -0.004  -0.041  -1.884   0.026  -0.048  -0.391  -0.103   1.129  -0.016   0.033
 -0.034  -0.323   0.071  -0.002  -0.001   0.289   0.025  -0.005   0.026  -2.662   0.411   0.018   0.872  -0.016   1.682  -0.271
  0.013   0.187  -0.036  -0.015  -0.000  -0.129  -0.033  -0.001  -0.047   0.415  -5.525  -0.026  -0.362   0.033  -0.271   3.639
  0.001   0.008  -0.001   0.000  -0.045  -0.005   0.001  -0.210  -0.392   0.018  -0.026  -2.072   0.015   0.254  -0.011   0.017
  0.027   0.197  -0.080  -0.055   0.003  -0.291  -0.208   0.012  -0.103   0.869  -0.363   0.015  -6.858   0.072  -0.583   0.257
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.001   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.231   6.315   1.695  10.241
    2        2.253   6.321   1.785  10.358
    3        2.256   6.326   1.794  10.376
    4        2.229   6.319   1.616  10.164
    5        2.229   6.319   1.616  10.164
    6        2.233   6.319   1.702  10.254
    7        2.230   6.319   1.618  10.167
    8        2.229   6.318   1.615  10.163
    9        2.251   6.325   1.767  10.343
   10        2.235   6.315   1.675  10.225
   11        2.230   6.303   1.670  10.204
   12        2.230   6.320   1.626  10.175
   13        2.232   6.325   1.625  10.182
   14        2.229   6.319   1.619  10.167
   15        2.229   6.317   1.624  10.170
   16        2.229   6.316   1.614  10.159
   17        2.230   6.320   1.621  10.171
   18        2.236   6.338   1.663  10.236
   19        2.233   6.328   1.648  10.208
   20        2.233   6.326   1.632  10.191
   21        2.233   6.326   1.630  10.189
   22        2.229   6.317   1.623  10.169
   23        2.228   6.316   1.615  10.160
   24        2.235   6.331   1.652  10.217
   25        2.229   6.318   1.612  10.159
   26        2.227   6.314   1.618  10.160
   27        2.253   6.329   1.779  10.361
   28        2.230   6.318   1.626  10.173
   29        2.231   6.323   1.628  10.182
   30        2.231   6.302   1.678  10.211
   31        2.230   6.319   1.619  10.167
   32        2.229   6.318   1.618  10.165
   33        2.234   6.313   1.668  10.215
   34        2.229   6.318   1.617  10.165
   35        2.231   6.322   1.621  10.174
   36        1.588   3.534   0.000   5.121
   37        1.580   3.526   0.000   5.106
   38        1.575   3.527   0.000   5.103
   39        1.576   3.552   0.000   5.127
   40        1.576   3.549   0.000   5.125
   41        1.577   3.555   0.000   5.132
   42        1.575   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.577   3.550   0.000   5.127
   45        1.618   3.363   0.000   4.981
   46        1.596   3.496   0.000   5.092
   47        1.584   3.563   0.000   5.147
   48        1.574   3.548   0.000   5.123
   49        1.575   3.552   0.000   5.127
   50        1.576   3.550   0.000   5.126
   51        1.577   3.555   0.000   5.132
   52        1.576   3.552   0.000   5.127
   53        1.575   3.547   0.000   5.122
   54        1.588   3.533   0.000   5.121
   55        1.575   3.551   0.000   5.127
   56        1.576   3.552   0.000   5.128
   57        1.576   3.527   0.000   5.102
   58        1.577   3.552   0.000   5.129
   59        1.577   3.551   0.000   5.128
   60        1.580   3.530   0.000   5.110
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.621   3.349   0.000   4.970
   64        1.576   3.552   0.000   5.128
   65        1.575   3.548   0.000   5.123
   66        1.583   3.565   0.000   5.148
   67        1.575   3.547   0.000   5.123
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.554   0.000   5.130
   71        1.574   3.548   0.000   5.122
   72        1.577   3.552   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.554   0.000   5.130
   75        1.575   3.545   0.000   5.120
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.128
   78        1.577   3.554   0.000   5.131
   79        1.576   3.552   0.000   5.127
   80        1.576   3.547   0.000   5.123
   81        1.580   3.548   0.000   5.128
   82        1.578   3.561   0.000   5.139
   83        1.579   3.568   0.000   5.147
   84        1.576   3.552   0.000   5.128
   85        1.576   3.553   0.000   5.129
   86        1.576   3.550   0.000   5.126
   87        1.578   3.550   0.000   5.128
   88        1.576   3.550   0.000   5.126
   89        1.577   3.548   0.000   5.125
   90        1.578   3.556   0.000   5.133
   91        1.577   3.555   0.000   5.132
   92        1.575   3.548   0.000   5.123
   93        1.575   3.550   0.000   5.126
   94        1.576   3.545   0.000   5.121
   95        1.576   3.551   0.000   5.128
   96        1.577   3.553   0.000   5.130
   97        1.576   3.555   0.000   5.131
   98        1.576   3.550   0.000   5.126
   99        1.580   3.545   0.000   5.125
  100        1.577   3.550   0.000   5.127
  101        1.576   3.551   0.000   5.127
  102        1.578   3.563   0.000   5.141
  103        1.577   3.553   0.000   5.130
  104        1.576   3.552   0.000   5.128
  105        1.578   3.566   0.000   5.144
  106        1.576   3.549   0.000   5.125
  107        1.577   3.553   0.000   5.130
--------------------------------------------------
tot        191.833 476.307  57.831 725.970



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.002  -0.002
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000   0.000   0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.011   0.000   0.011
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.006   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.012   0.000   0.012
   46        0.001   0.009   0.000   0.010
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.002
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.014   0.000  -0.015
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.012   0.000  -0.012
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000  -0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103       -0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1169: real time    0.1169
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORHF :  cpu time  112.6245: real time  114.2237
    FORNL :  cpu time    0.8601: real time    0.8812
    STRESS:  cpu time    2.4628: real time    2.5139
    FORCOR:  cpu time    0.3444: real time    0.3448
    FORHAR:  cpu time    0.0440: real time    0.0440
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21517.35939-21448.88039-14951.62247   192.76732   323.65055   385.97274
  Hartree  7262.08437  7295.95065 11526.16774    77.34118   195.06870   236.42349
  E(xc)   -3311.17154 -3311.04446 -3309.94665     0.35187     0.26551     0.31134
  Local     -29.79160  -127.32552-10803.07204  -247.01748  -508.11876  -612.92563
  n-local -1039.29892 -1039.55750 -1036.89935    -2.35217    -2.58043    -3.40060
  augment  2306.41142  2306.15445  2302.28410    -1.36005     0.10738     0.60165
  Kinetic 15839.10196 15834.28327 15789.69405   -18.58701    -6.56055    -4.04598
  Fock    -2681.49885 -2681.56346 -2681.58489    -0.59053    -1.08282    -1.45098
  -------------------------------------------------------------------------------------
  Total      -2.27933    -2.73973     4.26371     0.55312     0.74958     1.48603
  in kB      -2.97427    -3.57504     5.56367     0.72176     0.97812     1.93910
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.136E+02 0.892E+02 -.471E+01   0.136E+02 -.902E+02 0.501E+01   0.251E-01 -.267E+01 -.556E+00   -.597E-03 -.434E-02 0.261E-02
   0.172E+02 -.200E+03 0.838E+01   -.173E+02 0.197E+03 -.974E+01   -.504E-01 -.216E+01 -.166E+01   0.311E-02 0.239E-02 0.246E-02
   0.192E+03 -.599E+01 -.166E+02   -.189E+03 0.616E+01 0.181E+02   0.200E+01 0.235E+00 0.169E+01   -.338E-03 0.455E-02 0.449E-03
   0.271E+02 0.548E+02 0.508E+01   -.272E+02 -.547E+02 -.492E+01   0.567E-01 0.181E+00 0.174E+00   0.904E-03 -.455E-02 0.198E-02
   0.458E+02 -.531E+02 -.288E+01   -.456E+02 0.529E+02 0.287E+01   0.421E+00 -.137E+00 -.486E-02   0.232E-03 0.110E-02 -.507E-03
   -.816E+02 0.455E+01 0.285E+01   0.825E+02 -.454E+01 -.327E+01   0.270E+01 -.116E+00 0.498E+00   -.184E-02 0.380E-02 0.529E-03
   -.133E+02 0.195E+02 -.106E+01   0.135E+02 -.198E+02 0.886E+00   0.287E+00 -.294E+00 -.263E-02   -.828E-03 -.451E-02 0.924E-06
   -.541E+02 -.335E+02 -.286E+01   0.541E+02 0.335E+02 0.277E+01   0.133E+00 -.678E-01 -.915E-01   -.253E-02 0.416E-03 -.756E-03
   0.138E+02 0.691E+01 -.291E+03   -.143E+02 -.611E+01 0.289E+03   -.382E+00 0.147E+01 -.161E+01   0.480E-02 0.706E-02 0.532E-02
   -.141E+01 0.789E+02 -.148E+03   0.131E+01 -.808E+02 0.150E+03   -.143E+00 -.170E+01 0.116E+01   0.595E-03 -.216E-02 0.339E-02
   -.477E+01 -.974E+02 -.446E+02   0.460E+01 0.945E+02 0.435E+02   -.206E+00 -.223E+01 -.204E+00   0.282E-02 -.331E-02 0.235E-02
   0.451E+02 -.308E+02 -.441E+02   -.450E+02 0.310E+02 0.444E+02   -.142E+00 0.345E-01 0.155E+00   0.383E-03 0.655E-02 0.469E-02
   0.381E+02 0.261E+02 -.627E+02   -.383E+02 -.263E+02 0.625E+02   -.268E+00 -.147E+00 -.312E+00   -.171E-02 -.221E-03 0.149E-02
   0.198E+02 0.145E+01 -.182E+02   -.198E+02 -.157E+01 0.182E+02   0.797E-01 -.517E-01 0.654E-01   0.371E-04 -.270E-02 0.994E-03
   -.509E+02 -.247E+02 -.298E+02   0.508E+02 0.246E+02 0.302E+02   -.224E+00 0.119E-01 0.445E+00   -.353E-02 0.526E-02 0.340E-02
   -.146E+02 0.255E+02 -.419E+02   0.149E+02 -.256E+02 0.418E+02   0.150E+00 -.149E+00 -.311E+00   -.153E-03 0.875E-04 0.215E-02
   -.267E+02 -.471E+01 -.156E+02   0.266E+02 0.469E+01 0.157E+02   -.111E-01 -.175E+00 0.276E-01   -.166E-02 -.762E-02 0.348E-02
   0.241E+02 -.255E+02 -.905E+00   -.233E+02 0.248E+02 0.853E+00   0.628E+00 -.581E+00 -.154E+00   0.296E-02 0.766E-02 -.254E-02
   0.253E+01 0.200E+02 0.694E+01   -.293E+01 -.192E+02 -.647E+01   -.749E+00 0.642E+00 0.178E+00   0.139E-02 -.327E-02 -.276E-02
   0.290E+02 0.529E+01 0.391E+00   -.288E+02 -.514E+01 -.270E+00   0.222E+00 -.285E-01 0.191E+00   0.292E-02 -.456E-02 -.198E-02
   0.108E+02 -.202E+02 0.267E+01   -.109E+02 0.202E+02 -.262E+01   0.220E+00 -.172E-01 -.183E+00   -.125E-02 0.444E-02 -.745E-04
   0.294E+01 0.270E+02 0.187E+02   -.309E+01 -.268E+02 -.185E+02   -.710E-01 0.237E+00 0.250E+00   -.239E-02 -.222E-02 0.139E-02
   0.914E+00 -.856E+00 0.137E+01   -.876E+00 0.780E+00 -.142E+01   0.971E-01 -.262E-02 0.252E-01   -.222E-02 -.537E-02 0.152E-02
   -.195E+02 0.835E+00 -.490E+01   0.186E+02 -.497E+00 0.443E+01   -.602E+00 0.845E+00 -.203E+00   0.437E-03 0.562E-02 -.164E-02
   0.139E+01 0.169E+01 0.245E+01   -.116E+01 -.195E+01 -.243E+01   0.355E+00 -.312E+00 -.338E-01   0.231E-02 -.240E-03 -.675E-03
   -.225E+02 -.908E+01 -.113E+02   0.224E+02 0.932E+01 0.110E+02   -.918E-01 -.162E+00 -.942E-01   0.105E-02 -.624E-02 -.179E-02
   -.107E+02 -.117E+02 0.300E+03   0.100E+02 0.121E+02 -.298E+03   -.158E+01 0.312E+00 0.159E+01   -.249E-02 0.455E-02 -.706E-02
   0.221E+02 0.546E+02 0.297E+02   -.221E+02 -.544E+02 -.303E+02   0.345E-01 0.106E+00 -.416E+00   0.426E-03 -.583E-02 -.134E-02
   0.287E+02 -.499E+02 0.474E+02   -.287E+02 0.499E+02 -.477E+02   -.842E-02 -.615E-01 -.253E+00   0.100E-02 0.174E-02 -.489E-02
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 -----------------------------------------------------------------------------------------------
   0.276E+02 -.274E+02 -.454E+00   -.613E-12 -.639E-13 -.246E-11   -.101E+02 0.114E+02 0.344E-02   -.288E-02 -.224E-02 -.205E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02353      5.48942      2.37212         0.061840     -0.065681      0.000701
      0.01587      9.20025      2.41868         0.026137      0.105544      0.121577
      4.02391      1.92025      2.34445        -0.090726     -0.094188     -0.079477
      3.80193      5.67287      2.39246        -0.007135     -0.082963      0.006326
      3.82207      9.45292      2.39205        -0.080812     -0.001655      0.032081
      7.72013      1.89670      2.39637         0.000066      0.032626      0.032645
      7.59183      5.65189      2.40758        -0.027783     -0.012713     -0.095059
      7.59153      9.44588      2.38841        -0.083242      0.009265     -0.046068
     11.28398      0.04128      9.30259        -0.054065      0.073594      0.055993
     11.28604      3.60192      0.05513         0.046063     -0.053398      0.049314
      0.00668      7.47209     -0.01042         0.115013     -0.061610     -0.073108
      3.76392      0.00660     -0.01657         0.124391      0.088125      0.018550
      3.73907      3.78544      9.55722         0.066169     -0.035970     -0.035360
      3.80614      7.56293      0.01192        -0.024792     -0.091888     -0.011224
      7.51590      0.01539      0.01562         0.057163     -0.069855     -0.075998
      7.55697      3.78470     -0.01414        -0.038576     -0.029788      0.097726
      7.57478      7.55126      0.01297        -0.061005      0.071909      0.118070
      1.96345     11.24743      7.15149        -0.002492      0.041937      0.069321
      1.83876      3.86519      7.23020         0.050759     -0.091804      0.076098
      1.91808      7.55287      7.21276        -0.035296      0.031042      0.014104
      5.67243      0.00951      7.14016        -0.149527      0.000525      0.076287
      5.64434      3.79841      7.20767        -0.029687     -0.033670     -0.009434
      5.68808      7.55112      7.19283        -0.018914     -0.000817     -0.089682
      9.34293      0.06705      7.12439         0.015690     -0.196498     -0.044446
      9.44468      3.77934      7.17177        -0.096874      0.031036      0.078845
      9.44360      7.56339      7.18208         0.005008      0.233941     -0.148541
      1.83753      1.92693      5.02845         0.019251     -0.078559     -0.142687
      1.91491      5.67867      4.76676         0.039084     -0.023116     -0.073531
      1.91631      9.41502      4.76930         0.039107      0.113585      0.049288
      5.75824      1.92269      4.79749         0.008026     -0.016996     -0.057243
      5.69322      5.66831      4.78568        -0.085881      0.011475     -0.100130
      5.69596      9.42969      4.78328        -0.041739      0.010034     -0.032625
      9.60470      1.92538      4.71356         0.074205     -0.097476     -0.063638
      9.47914      5.67827      4.79409         0.014394     -0.020845     -0.040426
      9.46497      9.46550      4.80845        -0.038644      0.015249      0.140304
     11.26147      1.80217      0.09900         0.012447     -0.014445     -0.139576
      0.01954      5.70657      0.35253        -0.076286      0.149471      0.036483
      0.03158      9.64945      0.63194        -0.099904     -0.059519      0.107790
      3.79338      1.89551      0.35253        -0.014166     -0.030541      0.077948
      3.76228      5.68217      0.40653         0.060288      0.022510      0.053008
      3.79790      9.44631      0.42736         0.067383     -0.005570     -0.075472
      7.59143      1.90038      0.40487         0.002103      0.040836     -0.040362
      7.56889      5.68461      0.42835         0.003511     -0.088744     -0.053186
      7.52827      9.44730      0.41685         0.028100     -0.106519      0.031768
      0.53048      0.52768      2.23420        -0.449484     -0.508939     -0.000816
      0.05182      3.78252      1.89384        -0.006091      0.072801      0.048447
     11.31954      7.49955      2.00052         0.014171     -0.001554      0.032650
      3.73651      0.03347      1.95347         0.035842     -0.010550      0.083421
      3.70579      3.76996      1.96406         0.030604     -0.054699      0.040553
      3.82491      7.55874      1.99699        -0.110620      0.061069     -0.078337
      7.53191      0.01316      1.96326         0.027951     -0.072861      0.046662
      7.62750      3.78476      1.98848        -0.110716      0.035789     -0.042929
      7.60032      7.56237      1.99859        -0.024085      0.079143      0.011837
      0.09010      1.91693      4.63693        -0.109473      0.070183      0.099759
      0.02751      5.59915      4.37259        -0.000984      0.045999      0.056174
      0.02378      9.41892      4.41687        -0.008858      0.031680     -0.161146
      3.54317      1.90242      4.11402         0.036057      0.029372      0.025250
      3.79932      5.69259      4.35993        -0.060320     -0.005887      0.047512
      3.79844      9.39891      4.36409         0.029883      0.035717     -0.000137
      7.50986      1.90490      4.42961         0.011827      0.054666      0.003185
      7.56228      5.70009      4.38618         0.039946     -0.098401     -0.049856
      7.56763      9.41732      4.36725        -0.029095      0.030794     -0.033452
      1.30805      1.41127      2.44370         0.531450      0.442999      0.090577
      1.91308      5.67407      2.80981        -0.059542      0.007638     -0.006136
      1.90194      9.46180      2.81128        -0.198756     -0.004620     -0.043518
      5.72095      1.93628      2.78237         0.095535     -0.044741      0.019850
      5.68136      5.61882      2.79731         0.055776      0.050203     -0.001104
      5.68103      9.47453      2.79450         0.041027      0.021233      0.028579
      9.41964      1.79877      2.87925         0.094749      0.092315      0.055473
      9.46264      5.65270      2.81088        -0.035936     -0.008875      0.016162
      9.47261      9.54067      2.80598         0.184441     -0.043893     -0.101115
      1.93781     -0.02256      5.22005         0.035745     -0.027860     -0.096613
      1.94887      3.81222      5.24919        -0.003279      0.122049      0.053112
      1.90178      7.53888      5.20167        -0.034074      0.048852      0.032261
      5.61020      0.01644      5.17269        -0.000012     -0.063833      0.035440
      5.60816      3.78822      5.19263         0.004814     -0.018575     -0.046106
      5.66658      7.55668      5.20328         0.017655     -0.091275      0.045233
      9.42248      0.02535      5.18758         0.047517     -0.016914     -0.101399
      9.40129      3.78859      5.20045         0.102541      0.042847     -0.006989
      9.48106      7.55699      5.18592        -0.018339      0.025754      0.071144
      1.91170      1.88492      6.85029         0.095748      0.069645      0.086966
      1.90949      5.69544      6.80495        -0.070449      0.037851      0.010883
      1.93279      9.40709      6.76841        -0.025903      0.025629      0.037920
      5.62902      1.90579      6.74475         0.061876     -0.036242      0.030900
      5.66292      5.66384      6.77457         0.055814      0.135042     -0.057087
      5.72852      9.43504      6.76124        -0.060084      0.096176     -0.025448
      9.41798      1.90274      6.81272         0.088457      0.135482     -0.029196
      9.45436      5.69484      6.77354         0.006858     -0.171045     -0.065317
      9.38278      9.44608      6.75083         0.018465     -0.127617     -0.067312
      1.90941     -0.02198      9.10354         0.010121     -0.056166      0.105538
      1.86954      3.77566      9.17471        -0.031145      0.046134      0.016363
      1.90969      7.62013      9.17825        -0.128156      0.000618      0.062600
      5.65682      0.00135      9.15097         0.020792      0.029839     -0.064905
      5.65660      3.80818      9.18133         0.061821     -0.026054     -0.001018
      5.68975      7.55422      9.17513        -0.206510      0.054413     -0.046053
      9.39658     11.25111      9.10265        -0.013893      0.069222      0.026589
      9.42947      3.83279      9.15458         0.049904     -0.089324     -0.001851
      9.46098      7.65014      9.18473        -0.056288     -0.090172     -0.020131
     -0.00145     11.25909      7.47728        -0.030547      0.021758      0.065093
     -0.00251      3.79459      7.54320        -0.078566      0.003347     -0.019078
      0.01271      7.59246      7.62190         0.037439     -0.082578     -0.072673
      3.80125     11.29702      7.55537         0.011455     -0.026878      0.045407
      3.77014      3.78643      7.60822        -0.023693      0.071847      0.026492
      3.79654      7.56583      7.60383         0.137681     -0.043175      0.075894
      7.51590      0.05915      7.56576        -0.077503     -0.045372     -0.062034
      7.53080      3.78138      7.60379         0.115236      0.005500     -0.049990
      7.56593      7.51061      7.61004         0.074555      0.046621      0.000869
 -----------------------------------------------------------------------------------
    total drift:                               -0.045164      0.001504     -0.136365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.18852316 eV

  energy  without entropy=    -1176.18852316  energy(sigma->0) =    -1176.18852316
 
 d Force = 0.1477416E-02[-0.945E-04, 0.305E-02]  d Energy = 0.1478553E-02-0.114E-05
 d Force =-0.3175704E+01[-0.319E+01,-0.317E+01]  d Ewald  =-0.3175685E+01-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8014: real time    2.8021


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0688
    FEWALD:  cpu time    0.0025: real time    0.0030

 real space projection operators:
  total allocation   :      26269.42 KBytes
  max/ min on nodes  :       2197.52       2183.16

    ORTHCH:  cpu time    0.3076: real time    0.3120
     LOOP+:  cpu time  487.5860: real time  492.4752


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3148: real time    0.3167
    SETDIJ:  cpu time    2.4210: real time    2.4404
     EDDAV:  cpu time   57.8516: real time   58.5853
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1244
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7126: real time   61.4692

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.4876997E-01  (-0.3408928E+00)
 number of electron     852.0000019 magnetization      -0.0000001
 augmentation part      163.9884012 magnetization       0.0006479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.24658703
  -exchange      EXHF   =      2658.02374794
  -V(xc)+E(xc)   XCENC  =      3214.45404528
  PAW double counting   =    104471.37118459  -103510.96142387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.33212224
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.13975354 eV

  energy without entropy =    -1176.13975354  energy(sigma->0) =    -1176.13975354
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3226
    SETDIJ:  cpu time    2.4099: real time    2.4335
     EDDAV:  cpu time   57.6969: real time   58.9706
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1214
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.5491: real time   61.8503

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.6454113E-01  (-0.3148376E-01)
 number of electron     852.0000018 magnetization      -0.0000001
 augmentation part      163.9860389 magnetization       0.0006369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.24758889
  -exchange      EXHF   =      2658.01990884
  -V(xc)+E(xc)   XCENC  =      3214.45059551
  PAW double counting   =    104473.70587128  -103513.28595400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.39852918
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20429467 eV

  energy without entropy =    -1176.20429467  energy(sigma->0) =    -1176.20429467
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3253: real time    0.3262
    SETDIJ:  cpu time    2.4116: real time    2.4333
     EDDAV:  cpu time   58.0706: real time   59.3361
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1251
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.9320: real time   62.2231

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.4196055E-02  (-0.2932077E-02)
 number of electron     852.0000018 magnetization      -0.0000001
 augmentation part      163.9842620 magnetization       0.0006682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.43887881
  -exchange      EXHF   =      2658.03725801
  -V(xc)+E(xc)   XCENC  =      3214.45303100
  PAW double counting   =    104476.39966403  -103515.95873056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.25223617
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20849072 eV

  energy without entropy =    -1176.20849072  energy(sigma->0) =    -1176.20849072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3249
    SETDIJ:  cpu time    2.4209: real time    2.4537
     EDDAV:  cpu time   58.5629: real time   58.8983
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1196
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4248: real time   61.7988

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.2397287E-03  (-0.1843986E-03)
 number of electron     852.0000017 magnetization      -0.0000001
 augmentation part      163.9837787 magnetization       0.0006611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.55644761
  -exchange      EXHF   =      2658.04172699
  -V(xc)+E(xc)   XCENC  =      3214.45558684
  PAW double counting   =    104478.05789047  -103517.59503964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.16336982
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20825100 eV

  energy without entropy =    -1176.20825100  energy(sigma->0) =    -1176.20825100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3184
    SETDIJ:  cpu time    2.4433: real time    2.4438
     EDDAV:  cpu time   58.3257: real time   59.7838
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1217
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2098: real time   62.6700

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.7295146E-04  (-0.3861905E-04)
 number of electron     852.0000017 magnetization      -0.0000001
 augmentation part      163.9837586 magnetization       0.0006556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.61349033
  -exchange      EXHF   =      2658.04005645
  -V(xc)+E(xc)   XCENC  =      3214.45685053
  PAW double counting   =    104479.01261786  -103518.53424380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.12137052
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20817804 eV

  energy without entropy =    -1176.20817804  energy(sigma->0) =    -1176.20817804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3236: real time    0.3256
    SETDIJ:  cpu time    2.4615: real time    2.4747
     EDDAV:  cpu time   58.8143: real time   59.4703
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1194
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7196: real time   62.3923

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.9273455E-05  (-0.1080547E-04)
 number of electron     852.0000017 magnetization      -0.0000001
 augmentation part      163.9835185 magnetization       0.0006277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.64417268
  -exchange      EXHF   =      2658.03955048
  -V(xc)+E(xc)   XCENC  =      3214.45755069
  PAW double counting   =    104479.53922807  -103519.05168301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.10004409
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20816877 eV

  energy without entropy =    -1176.20816877  energy(sigma->0) =    -1176.20816877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3181
    SETDIJ:  cpu time    2.4159: real time    2.4422
     EDDAV:  cpu time   57.0164: real time   57.2980
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.7498: real time   60.0591

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.6741029E-06  (-0.3002319E-05)
 number of electron     852.0000017 magnetization      -0.0000001
 augmentation part      163.9835185 magnetization       0.0006277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57915.26572111
  -Hartree energ DENC   =    -26086.66340436
  -exchange      EXHF   =      2658.03960945
  -V(xc)+E(xc)   XCENC  =      3214.45801894
  PAW double counting   =    104479.83681820  -103519.34252351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.08808859
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20816810 eV

  energy without entropy =    -1176.20816810  energy(sigma->0) =    -1176.20816810
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0954       2 -72.1217       3 -72.0643       4 -72.4807       5 -72.5293
       6 -72.0711       7 -72.4339       8 -72.4762       9 -72.0212      10 -72.0507
      11 -72.4190      12 -72.4873      13 -72.4223      14 -72.4936      15 -72.4414
      16 -72.4259      17 -72.4526      18 -72.4313      19 -72.3818      20 -72.4777
      21 -72.4764      22 -72.4470      23 -72.5200      24 -72.3294      25 -72.3720
      26 -72.4736      27 -72.0005      28 -72.4492      29 -72.4746      30 -72.4214
      31 -72.4557      32 -72.4999      33 -72.0724      34 -72.4105      35 -72.4261
      36 -63.8479      37 -64.0885      38 -64.1361      39 -64.1109      40 -64.1449
      41 -64.1969      42 -64.0918      43 -64.1202      44 -64.0888      45 -68.9351
      46 -63.9024      47 -64.6916      48 -64.1955      49 -64.1595      50 -64.1823
      51 -64.1254      52 -64.0727      53 -64.1081      54 -63.8740      55 -64.0877
      56 -64.1367      57 -64.1347      58 -64.1181      59 -64.1619      60 -64.1239
      61 -64.1062      62 -64.1609      63 -68.9441      64 -64.1321      65 -64.1992
      66 -64.6680      67 -64.1242      68 -64.1971      69 -63.8992      70 -64.0966
      71 -64.1627      72 -64.1832      73 -64.1615      74 -64.1515      75 -64.1759
      76 -64.1544      77 -64.1506      78 -64.1087      79 -64.0082      80 -64.0800
      81 -64.4146      82 -64.2626      83 -64.3159      84 -64.2042      85 -64.1674
      86 -64.1906      87 -63.9886      88 -64.0636      89 -64.0576      90 -64.2002
      91 -64.1318      92 -64.1770      93 -64.1287      94 -64.0746      95 -64.1654
      96 -64.1025      97 -64.0396      98 -64.1728      99 -64.4017     100 -64.0054
     101 -64.2019     102 -64.2928     103 -64.0979     104 -64.1988     105 -64.2592
     106 -64.0648     107 -64.1813
 
 
 
 E-fermi :   2.4024     XC(G=0):  -8.7404     alpha+bet :-12.3988

 Fermi energy:         2.4024338405

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4962      1.00000
      2     -58.4833      1.00000
      3     -58.4654      1.00000
      4     -58.4588      1.00000
      5     -58.4562      1.00000
      6     -58.4508      1.00000
      7     -58.4426      1.00000
      8     -58.4420      1.00000
      9     -58.4402      1.00000
     10     -58.4375      1.00000
     11     -58.4342      1.00000
     12     -58.4224      1.00000
     13     -58.4151      1.00000
     14     -58.4130      1.00000
     15     -58.4116      1.00000
     16     -58.4096      1.00000
     17     -58.4024      1.00000
     18     -58.4001      1.00000
     19     -58.3987      1.00000
     20     -58.3951      1.00000
     21     -58.3885      1.00000
     22     -58.3869      1.00000
     23     -58.3786      1.00000
     24     -58.3681      1.00000
     25     -58.3556      1.00000
     26     -58.3279      1.00000
     27     -58.3092      1.00000
     28     -58.1669      1.00000
     29     -58.1140      1.00000
     30     -58.0957      1.00000
     31     -58.0766      1.00000
     32     -58.0574      1.00000
     33     -58.0503      1.00000
     34     -58.0424      1.00000
     35     -58.0323      1.00000
     36     -33.3124      1.00000
     37     -33.2868      1.00000
     38     -33.2788      1.00000
     39     -33.2599      1.00000
     40     -33.2577      1.00000
     41     -33.2544      1.00000
     42     -33.2317      1.00000
     43     -33.2286      1.00000
     44     -33.2132      1.00000
     45     -33.2080      1.00000
     46     -33.2051      1.00000
     47     -33.2026      1.00000
     48     -33.1954      1.00000
     49     -33.1897      1.00000
     50     -33.1847      1.00000
     51     -33.1655      1.00000
     52     -33.1632      1.00000
     53     -33.1578      1.00000
     54     -33.1474      1.00000
     55     -33.1362      1.00000
     56     -33.1295      1.00000
     57     -33.1215      1.00000
     58     -33.1180      1.00000
     59     -33.1141      1.00000
     60     -33.1117      1.00000
     61     -33.1075      1.00000
     62     -33.0971      1.00000
     63     -33.0921      1.00000
     64     -33.0901      1.00000
     65     -33.0877      1.00000
     66     -33.0798      1.00000
     67     -33.0734      1.00000
     68     -33.0709      1.00000
     69     -33.0673      1.00000
     70     -33.0643      1.00000
     71     -33.0608      1.00000
     72     -33.0513      1.00000
     73     -33.0508      1.00000
     74     -33.0491      1.00000
     75     -33.0449      1.00000
     76     -33.0400      1.00000
     77     -33.0370      1.00000
     78     -33.0324      1.00000
     79     -33.0273      1.00000
     80     -33.0259      1.00000
     81     -33.0237      1.00000
     82     -33.0208      1.00000
     83     -33.0147      1.00000
     84     -33.0127      1.00000
     85     -33.0057      1.00000
     86     -33.0011      1.00000
     87     -32.9949      1.00000
     88     -32.9914      1.00000
     89     -32.9895      1.00000
     90     -32.9837      1.00000
     91     -32.9766      1.00000
     92     -32.9683      1.00000
     93     -32.9655      1.00000
     94     -32.9586      1.00000
     95     -32.9562      1.00000
     96     -32.9516      1.00000
     97     -32.9497      1.00000
     98     -32.9435      1.00000
     99     -32.9379      1.00000
    100     -32.9358      1.00000
    101     -32.9294      1.00000
    102     -32.9229      1.00000
    103     -32.9193      1.00000
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    568      10.2351      0.00000
 Fermi energy:         2.4024338405

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4963      1.00000
      2     -58.4833      1.00000
      3     -58.4654      1.00000
      4     -58.4588      1.00000
      5     -58.4559      1.00000
      6     -58.4509      1.00000
      7     -58.4426      1.00000
      8     -58.4419      1.00000
      9     -58.4401      1.00000
     10     -58.4376      1.00000
     11     -58.4342      1.00000
     12     -58.4224      1.00000
     13     -58.4151      1.00000
     14     -58.4130      1.00000
     15     -58.4116      1.00000
     16     -58.4096      1.00000
     17     -58.4022      1.00000
     18     -58.3999      1.00000
     19     -58.3994      1.00000
     20     -58.3951      1.00000
     21     -58.3885      1.00000
     22     -58.3869      1.00000
     23     -58.3786      1.00000
     24     -58.3681      1.00000
     25     -58.3556      1.00000
     26     -58.3279      1.00000
     27     -58.3091      1.00000
     28     -58.1665      1.00000
     29     -58.1151      1.00000
     30     -58.0938      1.00000
     31     -58.0774      1.00000
     32     -58.0591      1.00000
     33     -58.0489      1.00000
     34     -58.0405      1.00000
     35     -58.0348      1.00000
     36     -33.3124      1.00000
     37     -33.2868      1.00000
     38     -33.2788      1.00000
     39     -33.2599      1.00000
     40     -33.2576      1.00000
     41     -33.2543      1.00000
     42     -33.2317      1.00000
     43     -33.2286      1.00000
     44     -33.2133      1.00000
     45     -33.2080      1.00000
     46     -33.2051      1.00000
     47     -33.2026      1.00000
     48     -33.1953      1.00000
     49     -33.1897      1.00000
     50     -33.1847      1.00000
     51     -33.1655      1.00000
     52     -33.1631      1.00000
     53     -33.1579      1.00000
     54     -33.1474      1.00000
     55     -33.1361      1.00000
     56     -33.1296      1.00000
     57     -33.1215      1.00000
     58     -33.1181      1.00000
     59     -33.1141      1.00000
     60     -33.1116      1.00000
     61     -33.1075      1.00000
     62     -33.0970      1.00000
     63     -33.0921      1.00000
     64     -33.0902      1.00000
     65     -33.0877      1.00000
     66     -33.0798      1.00000
     67     -33.0733      1.00000
     68     -33.0709      1.00000
     69     -33.0673      1.00000
     70     -33.0643      1.00000
     71     -33.0608      1.00000
     72     -33.0514      1.00000
     73     -33.0508      1.00000
     74     -33.0492      1.00000
     75     -33.0448      1.00000
     76     -33.0400      1.00000
     77     -33.0370      1.00000
     78     -33.0323      1.00000
     79     -33.0274      1.00000
     80     -33.0259      1.00000
     81     -33.0238      1.00000
     82     -33.0208      1.00000
     83     -33.0147      1.00000
     84     -33.0127      1.00000
     85     -33.0057      1.00000
     86     -33.0010      1.00000
     87     -32.9950      1.00000
     88     -32.9914      1.00000
     89     -32.9896      1.00000
     90     -32.9837      1.00000
     91     -32.9767      1.00000
     92     -32.9683      1.00000
     93     -32.9656      1.00000
     94     -32.9586      1.00000
     95     -32.9562      1.00000
     96     -32.9516      1.00000
     97     -32.9497      1.00000
     98     -32.9436      1.00000
     99     -32.9379      1.00000
    100     -32.9358      1.00000
    101     -32.9293      1.00000
    102     -32.9227      1.00000
    103     -32.9193      1.00000
    104     -32.9157      1.00000
    105     -32.9114      1.00000
    106     -32.9074      1.00000
    107     -32.9044      1.00000
    108     -32.8976      1.00000
    109     -32.8928      1.00000
    110     -32.8887      1.00000
    111     -32.8855      1.00000
    112     -32.8793      1.00000
    113     -32.8775      1.00000
    114     -32.8710      1.00000
    115     -32.8648      1.00000
    116     -32.8597      1.00000
    117     -32.8554      1.00000
    118     -32.8461      1.00000
    119     -32.8390      1.00000
    120     -32.8231      1.00000
    121     -32.7861      1.00000
    122     -32.7771      1.00000
    123     -32.7632      1.00000
    124     -32.7557      1.00000
    125     -32.7162      1.00000
    126     -32.7131      1.00000
    127     -32.7089      1.00000
    128     -32.6950      1.00000
    129     -32.6826      1.00000
    130     -32.6782      1.00000
    131     -32.6719      1.00000
    132     -32.6691      1.00000
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    134     -32.6481      1.00000
    135     -32.6376      1.00000
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    210     -15.0702      1.00000
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    212     -13.2824      1.00000
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    214      -6.1508      1.00000
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    237      -2.4995      1.00000
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    239      -2.3746      1.00000
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    286      -1.2874      1.00000
    287      -1.2723      1.00000
    288      -1.2539      1.00000
    289      -1.2383      1.00000
    290      -1.2255      1.00000
    291      -1.2201      1.00000
    292      -1.2074      1.00000
    293      -1.1944      1.00000
    294      -1.1813      1.00000
    295      -1.1569      1.00000
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    298      -1.1220      1.00000
    299      -1.1143      1.00000
    300      -1.1048      1.00000
    301      -1.0827      1.00000
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    303      -1.0620      1.00000
    304      -1.0533      1.00000
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    308      -0.9898      1.00000
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    310      -0.9577      1.00000
    311      -0.9537      1.00000
    312      -0.9461      1.00000
    313      -0.9443      1.00000
    314      -0.9129      1.00000
    315      -0.9073      1.00000
    316      -0.8910      1.00000
    317      -0.8476      1.00000
    318      -0.8145      1.00000
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    329      -0.2765      1.00000
    330      -0.2273      1.00000
    331      -0.2157      1.00000
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    333      -0.1617      1.00000
    334      -0.1440      1.00000
    335      -0.1282      1.00000
    336      -0.1086      1.00000
    337      -0.1035      1.00000
    338      -0.0824      1.00000
    339      -0.0714      1.00000
    340      -0.0473      1.00000
    341      -0.0417      1.00000
    342      -0.0323      1.00000
    343      -0.0270      1.00000
    344      -0.0166      1.00000
    345       0.0594      1.00000
    346       0.0636      1.00000
    347       0.1171      1.00000
    348       0.1548      1.00000
    349       0.1676      1.00000
    350       0.2905      1.00000
    351       0.3464      1.00000
    352       0.3540      1.00000
    353       0.3810      1.00000
    354       0.4020      1.00000
    355       0.4157      1.00000
    356       0.4449      1.00000
    357       0.4650      1.00000
    358       0.4905      1.00000
    359       0.4955      1.00000
    360       0.5335      1.00000
    361       0.5542      1.00000
    362       0.5653      1.00000
    363       0.6050      1.00000
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    365       0.6525      1.00000
    366       0.6693      1.00000
    367       0.6879      1.00000
    368       0.7150      1.00000
    369       0.7271      1.00000
    370       0.7495      1.00000
    371       0.7764      1.00000
    372       0.7996      1.00000
    373       0.8271      1.00000
    374       0.8459      1.00000
    375       0.9182      1.00000
    376       0.9375      1.00000
    377       0.9842      1.00000
    378       1.0352      1.00000
    379       1.0702      1.00000
    380       1.0773      1.00000
    381       1.0874      1.00000
    382       1.1247      1.00000
    383       1.1620      1.00000
    384       1.1827      1.00000
    385       1.2008      1.00000
    386       1.2193      1.00000
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    388       1.2584      1.00000
    389       1.2928      1.00000
    390       1.2984      1.00000
    391       1.3146      1.00000
    392       1.3184      1.00000
    393       1.3639      1.00000
    394       1.3700      1.00000
    395       1.3779      1.00000
    396       1.3862      1.00000
    397       1.3953      1.00000
    398       1.4007      1.00000
    399       1.4130      1.00000
    400       1.4236      1.00000
    401       1.4439      1.00000
    402       1.4473      1.00000
    403       1.4528      1.00000
    404       1.4865      1.00000
    405       1.5096      1.00000
    406       1.5391      1.00000
    407       1.5625      1.00000
    408       1.5938      1.00000
    409       1.6220      1.00000
    410       1.6551      1.00000
    411       1.6622      1.00000
    412       1.6857      1.00000
    413       1.7811      1.00000
    414       1.8577      1.00000
    415       1.9104      1.00000
    416       1.9442      1.00000
    417       1.9579      1.00000
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    419       1.9810      1.00000
    420       1.9930      1.00000
    421       2.0045      1.00000
    422       2.0286      1.00000
    423       2.0817      1.00000
    424       2.1199      1.00000
    425       2.1390      1.00000
    426       2.1575      1.00000
    427       5.0414      0.00000
    428       6.0219      0.00000
    429       6.3613      0.00000
    430       6.4615      0.00000
    431       6.7525      0.00000
    432       6.8925      0.00000
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    434       6.9203      0.00000
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    440       7.0564      0.00000
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    442       7.0935      0.00000
    443       7.0980      0.00000
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    480       7.6135      0.00000
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    512       8.3755      0.00000
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    520       8.5033      0.00000
    521       8.5755      0.00000
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    529       8.8914      0.00000
    530       8.8988      0.00000
    531       8.9521      0.00000
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    536       9.1177      0.00000
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    538       9.1939      0.00000
    539       9.1998      0.00000
    540       9.2294      0.00000
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    555       9.9084      0.00000
    556       9.9186      0.00000
    557       9.9371      0.00000
    558       9.9726      0.00000
    559       9.9782      0.00000
    560      10.0197      0.00000
    561      10.0599      0.00000
    562      10.0717      0.00000
    563      10.0986      0.00000
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    565      10.1745      0.00000
    566      10.1975      0.00000
    567      10.2240      0.00000
    568      10.2354      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.836 -19.139   0.021   0.009  -0.000  -0.028  -0.010   0.000
-19.139   7.111   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.111   0.042  -0.003   7.512  -0.030   0.002
  0.009   0.003   0.042 -23.158  -0.003  -0.030   7.546   0.002
 -0.000  -0.000  -0.003  -0.003 -23.160   0.002   0.002   7.548
 -0.028   0.002   7.512  -0.030   0.002   6.411   0.013  -0.001
 -0.010   0.001  -0.030   7.546   0.002   0.013   6.394  -0.001
  0.000  -0.000   0.002   0.002   7.548  -0.001  -0.001   6.390
 -0.002  -0.001  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.004  -0.008  -0.020   0.002   0.000   0.012  -0.003  -0.000
 -0.002  -0.001  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.001   0.023   0.004  -0.000
 -0.002  -0.001  -0.001  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.000   0.015  -0.004  -0.000
 -0.002  -0.001  -0.000  -0.000  -0.002   0.000   0.000  -0.004
 -0.016  -0.010  -0.050  -0.017   0.001   0.029   0.005  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.836 -19.138   0.022   0.009  -0.000  -0.028  -0.010   0.000
-19.138   7.110   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.109   0.042  -0.003   7.511  -0.031   0.002
  0.009   0.003   0.042 -23.156  -0.003  -0.031   7.545   0.002
 -0.000  -0.000  -0.003  -0.003 -23.159   0.002   0.002   7.548
 -0.028   0.002   7.511  -0.031   0.002   6.412   0.013  -0.001
 -0.010   0.001  -0.031   7.545   0.002   0.013   6.395  -0.001
  0.000  -0.000   0.002   0.002   7.548  -0.001  -0.001   6.390
 -0.002  -0.001  -0.001  -0.000   0.013   0.000  -0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015  -0.000
 -0.004  -0.007  -0.020   0.002   0.000   0.012  -0.003  -0.000
 -0.002  -0.001  -0.000  -0.000  -0.002  -0.000   0.000  -0.003
 -0.013  -0.008  -0.041  -0.014   0.000   0.023   0.005  -0.000
 -0.002  -0.001  -0.001  -0.000   0.016   0.000  -0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018  -0.000
 -0.006  -0.009  -0.025   0.003   0.000   0.015  -0.004  -0.000
 -0.002  -0.001  -0.000  -0.000  -0.002  -0.000   0.000  -0.004
 -0.016  -0.010  -0.051  -0.017   0.001   0.029   0.006  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.015  -0.001  -0.032   0.002  -0.034   0.014
 -0.134   1.563  -0.005  -0.001  -0.000  -0.120  -0.013   0.001  -0.033   0.522  -0.289  -0.007  -0.314   0.022  -0.326   0.189
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.003  -0.082   0.043   0.001   0.095  -0.003   0.072  -0.036
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081  -0.000   0.001   0.000   0.017  -0.000   0.063  -0.001  -0.002  -0.015
 -0.000  -0.000   0.000   0.000   1.962  -0.000  -0.000  -0.082   0.022   0.001  -0.001   0.048  -0.003  -0.020  -0.001   0.000
 -0.001  -0.120  -0.075   0.003  -0.000   0.232   0.024  -0.002   0.016  -0.455   0.211   0.008   0.465  -0.010   0.291  -0.130
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192  -0.000   0.007  -0.043   0.054  -0.001   0.304  -0.004   0.026  -0.033
  0.000   0.001  -0.000  -0.000  -0.082  -0.002  -0.000   0.207   0.052   0.008  -0.002   0.316  -0.013  -0.040  -0.005   0.001
 -0.002  -0.033   0.003   0.001   0.022   0.016   0.007   0.052   3.171  -0.043   0.064   0.614   0.158  -1.892   0.024  -0.044
  0.038   0.522  -0.082   0.000   0.001  -0.455  -0.043   0.008  -0.043   4.303  -0.672  -0.030  -1.359   0.025  -2.677   0.422
 -0.015  -0.289   0.043   0.017  -0.001   0.211   0.054  -0.002   0.064  -0.672   8.504   0.035   0.522  -0.045   0.418  -5.536
 -0.001  -0.007   0.001  -0.000   0.048   0.008  -0.001   0.316   0.614  -0.030   0.035   3.270  -0.003  -0.391   0.018  -0.024
 -0.032  -0.314   0.095   0.063  -0.003   0.465   0.304  -0.013   0.158  -1.359   0.522  -0.003  10.392  -0.109   0.884  -0.361
  0.002   0.022  -0.003  -0.001  -0.020  -0.010  -0.004  -0.040  -1.892   0.025  -0.045  -0.391  -0.109   1.134  -0.015   0.031
 -0.034  -0.326   0.072  -0.002  -0.001   0.291   0.026  -0.005   0.024  -2.677   0.418   0.018   0.884  -0.015   1.692  -0.276
  0.014   0.189  -0.036  -0.015   0.000  -0.130  -0.033   0.001  -0.044   0.422  -5.536  -0.024  -0.361   0.031  -0.276   3.647
  0.001   0.004  -0.001   0.000  -0.045  -0.005   0.001  -0.211  -0.393   0.018  -0.023  -2.077   0.003   0.254  -0.011   0.016
  0.027   0.198  -0.081  -0.055   0.002  -0.295  -0.209   0.008  -0.108   0.881  -0.363   0.003  -6.885   0.076  -0.592   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.315   1.697  10.243
    2        2.253   6.322   1.785  10.360
    3        2.255   6.326   1.793  10.374
    4        2.229   6.319   1.616  10.164
    5        2.229   6.318   1.615  10.163
    6        2.233   6.318   1.702  10.253
    7        2.230   6.319   1.617  10.166
    8        2.229   6.319   1.615  10.164
    9        2.251   6.326   1.769  10.346
   10        2.235   6.315   1.674  10.224
   11        2.231   6.304   1.672  10.207
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.624  10.180
   14        2.230   6.319   1.620  10.169
   15        2.229   6.317   1.625  10.170
   16        2.229   6.317   1.615  10.160
   17        2.230   6.320   1.620  10.170
   18        2.236   6.338   1.663  10.237
   19        2.233   6.327   1.646  10.207
   20        2.233   6.326   1.633  10.192
   21        2.233   6.326   1.630  10.189
   22        2.229   6.317   1.622  10.167
   23        2.229   6.316   1.616  10.160
   24        2.234   6.330   1.652  10.216
   25        2.230   6.319   1.614  10.162
   26        2.227   6.314   1.617  10.158
   27        2.252   6.328   1.776  10.356
   28        2.230   6.318   1.627  10.175
   29        2.231   6.323   1.629  10.183
   30        2.231   6.302   1.678  10.211
   31        2.230   6.319   1.619  10.168
   32        2.229   6.318   1.618  10.165
   33        2.234   6.313   1.669  10.217
   34        2.229   6.318   1.617  10.164
   35        2.231   6.322   1.622  10.176
   36        1.588   3.535   0.000   5.122
   37        1.580   3.527   0.000   5.107
   38        1.575   3.527   0.000   5.102
   39        1.576   3.552   0.000   5.127
   40        1.576   3.550   0.000   5.126
   41        1.577   3.555   0.000   5.132
   42        1.575   3.550   0.000   5.125
   43        1.576   3.552   0.000   5.128
   44        1.577   3.550   0.000   5.127
   45        1.618   3.356   0.000   4.974
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.574   3.549   0.000   5.124
   49        1.575   3.552   0.000   5.126
   50        1.576   3.550   0.000   5.126
   51        1.577   3.555   0.000   5.131
   52        1.576   3.553   0.000   5.128
   53        1.575   3.547   0.000   5.123
   54        1.588   3.534   0.000   5.122
   55        1.575   3.552   0.000   5.127
   56        1.576   3.552   0.000   5.128
   57        1.576   3.527   0.000   5.103
   58        1.577   3.553   0.000   5.129
   59        1.577   3.551   0.000   5.128
   60        1.580   3.529   0.000   5.109
   61        1.576   3.548   0.000   5.124
   62        1.576   3.551   0.000   5.127
   63        1.620   3.343   0.000   4.964
   64        1.576   3.553   0.000   5.129
   65        1.575   3.548   0.000   5.123
   66        1.583   3.564   0.000   5.147
   67        1.576   3.548   0.000   5.124
   68        1.576   3.552   0.000   5.128
   69        1.596   3.499   0.000   5.095
   70        1.576   3.554   0.000   5.130
   71        1.574   3.548   0.000   5.122
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.554   0.000   5.130
   75        1.575   3.545   0.000   5.120
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.128
   78        1.577   3.554   0.000   5.131
   79        1.575   3.551   0.000   5.126
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.127
   82        1.578   3.561   0.000   5.139
   83        1.579   3.568   0.000   5.147
   84        1.576   3.552   0.000   5.128
   85        1.576   3.552   0.000   5.128
   86        1.576   3.550   0.000   5.126
   87        1.577   3.550   0.000   5.127
   88        1.576   3.549   0.000   5.125
   89        1.577   3.549   0.000   5.126
   90        1.578   3.555   0.000   5.133
   91        1.577   3.555   0.000   5.131
   92        1.575   3.548   0.000   5.123
   93        1.575   3.551   0.000   5.127
   94        1.576   3.546   0.000   5.122
   95        1.576   3.551   0.000   5.128
   96        1.577   3.553   0.000   5.130
   97        1.576   3.555   0.000   5.131
   98        1.575   3.549   0.000   5.125
   99        1.580   3.545   0.000   5.125
  100        1.577   3.551   0.000   5.128
  101        1.576   3.551   0.000   5.127
  102        1.578   3.564   0.000   5.142
  103        1.577   3.553   0.000   5.130
  104        1.576   3.552   0.000   5.128
  105        1.578   3.565   0.000   5.143
  106        1.576   3.548   0.000   5.125
  107        1.576   3.553   0.000   5.130
--------------------------------------------------
tot        191.834 476.304  57.834 725.971



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000   0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000   0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.002
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.011   0.000   0.011
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.012   0.000   0.012
   46        0.001   0.009   0.000   0.010
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.002   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.014   0.000  -0.015
   55       -0.000  -0.000   0.000  -0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63       -0.000  -0.012   0.000  -0.012
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000  -0.000   0.000  -0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000  -0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000  -0.000   0.000  -0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1164: real time    0.1164
    FORLOC:  cpu time    0.0326: real time    0.0326
    FORHF :  cpu time  114.3301: real time  115.3782
    FORNL :  cpu time    0.8346: real time    0.8368
    STRESS:  cpu time    2.4572: real time    2.5117
    FORCOR:  cpu time    0.3454: real time    0.3531
    FORHAR:  cpu time    0.0441: real time    0.0444
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21511.77242-21461.18529-14942.82825   194.57219   321.63702   374.64001
  Hartree  7265.89665  7289.45117 11531.36945    78.89271   194.51578   230.06225
  E(xc)   -3311.17684 -3311.06411 -3309.94073     0.35437     0.26205     0.29927
  Local     -38.75342  -108.83238-10817.11955  -250.52480  -505.75947  -595.42733
  n-local -1039.24497 -1039.65059 -1037.08193    -2.34706    -2.53840    -3.22257
  augment  2306.23393  2306.04426  2302.29373    -1.34905     0.11178     0.54719
  Kinetic 15838.85228 15834.47254 15790.34240   -18.69701    -6.46075    -4.10270
  Fock    -2681.45014 -2681.50576 -2681.66154    -0.58203    -1.07616    -1.39365
  -------------------------------------------------------------------------------------
  Total      -2.17170    -3.02694     4.61681     0.31932     0.69184     1.40248
  in kB      -2.83383    -3.94981     6.02442     0.41667     0.90278     1.83008
  external pressure =       -0.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+02 0.886E+02 -.551E+01   0.120E+02 -.894E+02 0.580E+01   0.524E-01 -.270E+01 -.565E+00   0.769E-02 -.136E-01 0.346E-02
   0.174E+02 -.199E+03 0.919E+01   -.175E+02 0.196E+03 -.106E+02   -.476E-01 -.213E+01 -.163E+01   0.946E-02 0.102E-01 0.474E-02
   0.191E+03 -.741E+01 -.167E+02   -.188E+03 0.759E+01 0.182E+02   0.195E+01 0.213E+00 0.169E+01   0.126E-02 0.548E-02 0.590E-03
   0.272E+02 0.546E+02 0.389E+01   -.273E+02 -.545E+02 -.377E+01   0.726E-01 0.157E+00 0.160E+00   0.544E-02 -.134E-01 0.106E-02
   0.459E+02 -.520E+02 -.262E+01   -.458E+02 0.518E+02 0.260E+01   0.421E+00 -.125E+00 0.317E-02   0.718E-02 0.102E-01 0.461E-04
   -.815E+02 0.552E+01 0.305E+01   0.824E+02 -.554E+01 -.347E+01   0.271E+01 -.847E-01 0.506E+00   -.101E-01 0.774E-03 -.157E-03
   -.140E+02 0.187E+02 -.183E+01   0.144E+02 -.190E+02 0.172E+01   0.259E+00 -.319E+00 -.281E-01   -.140E-01 -.105E-01 -.206E-02
   -.549E+02 -.339E+02 -.282E+01   0.550E+02 0.339E+02 0.273E+01   0.928E-01 -.686E-01 -.951E-01   -.149E-01 0.884E-02 -.633E-03
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 -----------------------------------------------------------------------------------------------
   0.279E+02 -.278E+02 -.564E+00   0.160E-12 0.426E-13 0.163E-11   -.104E+02 0.116E+02 -.902E-02   -.120E-01 -.766E-02 -.439E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02470      5.48927      2.37183         0.027484     -0.016907      0.001001
      0.01567      9.20041      2.42052         0.009318      0.080156      0.055602
      4.02138      1.91792      2.34476        -0.016923     -0.079593     -0.084882
      3.80203      5.67124      2.39236        -0.033392     -0.043543      0.003262
      3.82118      9.45391      2.39152        -0.110108     -0.044520      0.028250
      7.72203      1.89749      2.39733        -0.031540      0.001317      0.022714
      7.59045      5.65124      2.40490         0.011217      0.002475     -0.051508
      7.59038      9.44585      2.38925        -0.032719      0.024089     -0.049583
     11.28269      0.04292      9.30445        -0.060049     -0.008064      0.038609
     11.28653      3.60139      0.05377         0.025882     -0.025597      0.065713
      0.00752      7.47035     -0.01127         0.066939     -0.001425     -0.051997
      3.76533      0.00533     -0.01689         0.097956      0.051630      0.012447
      3.74167      3.78443      9.55748         0.036965     -0.022665     -0.033623
      3.80599      7.56123      0.01232        -0.012743     -0.063515     -0.023959
      7.51548      0.01542      0.01439         0.090797     -0.071388     -0.063338
      7.55579      3.78440     -0.01287        -0.012259     -0.036859      0.058158
      7.57336      7.55255      0.01436        -0.030292      0.083002      0.068383
      1.96283     11.24759      7.15410        -0.030707      0.030517      0.070694
      1.83780      3.86647      7.23275         0.037142     -0.044506      0.050019
      1.91777      7.55327      7.21381        -0.047391      0.033955      0.003473
      5.66962      0.01054      7.14022        -0.110342     -0.023677      0.038991
      5.64430      3.79788      7.20627         0.005855      0.019982     -0.025625
      5.68711      7.55283      7.19064         0.002769     -0.018204     -0.066667
      9.34237      0.06585      7.12344         0.009485     -0.137961     -0.050357
      9.44369      3.77884      7.17506        -0.111247      0.052092     -0.022692
      9.44241      7.56563      7.18093         0.000310      0.132503     -0.121946
      1.84074      1.92730      5.02956         0.013853     -0.059532     -0.069062
      1.91503      5.67958      4.76560         0.009071      0.001049     -0.043680
      1.91601      9.41601      4.77095         0.030012      0.094694      0.025457
      5.75993      1.92213      4.79613         0.044602     -0.025644     -0.049443
      5.69158      5.66789      4.78289        -0.040311      0.026477     -0.037472
      5.69384      9.42981      4.78040        -0.008033      0.002187      0.017326
      9.60941      1.92390      4.71333         0.018809     -0.041312      0.004489
      9.47990      5.67767      4.79136        -0.026480     -0.076025      0.024369
      9.46503      9.46458      4.80948        -0.048166      0.013645      0.071726
     11.26297      1.80131      0.09693         0.014473      0.047651     -0.102285
      0.01735      5.70800      0.35302        -0.064652      0.081027      0.019964
      0.02792      9.65044      0.63319        -0.086740     -0.032287      0.106208
      3.79287      1.89324      0.35285        -0.012029      0.016754      0.077713
      3.76475      5.68336      0.40937         0.055516     -0.040971      0.025463
      3.80015      9.44632      0.42608         0.066970      0.010423     -0.057950
      7.59376      1.89926      0.40487        -0.007148      0.053344     -0.029848
      7.56978      5.68360      0.42647        -0.008120     -0.077954     -0.030748
      7.53057      9.44716      0.41727         0.009791     -0.097171      0.021550
      0.52911      0.52588      2.23759        -0.206241     -0.222026      0.061609
      0.05319      3.78434      1.89285        -0.005334      0.014059      0.031235
     11.32098      7.49990      1.99839         0.015436     -0.015188      0.055686
      3.73607      0.03251      1.95407         0.038288     -0.006563      0.088198
      3.70636      3.76937      1.96431         0.031859     -0.068944      0.042006
      3.81952      7.55936      1.99525        -0.094232      0.058033     -0.040922
      7.53317      0.01208      1.96294         0.025397     -0.036399      0.055286
      7.62426      3.78455      1.98772        -0.109652      0.022476     -0.034284
      7.59979      7.56325      1.99919        -0.033558      0.042034      0.004361
      0.09330      1.91644      4.64093        -0.058715      0.067484      0.074635
      0.02770      5.59793      4.37258         0.004794      0.061291      0.041952
      0.02319      9.41878      4.41702        -0.000307      0.034951     -0.132115
      3.54259      1.90233      4.11382         0.030153      0.035899      0.035596
      3.79803      5.69303      4.36017        -0.046260     -0.006247      0.026284
      3.79850      9.39900      4.36272         0.016231      0.034045     -0.004164
      7.51237      1.90552      4.43022        -0.034170      0.050570     -0.003800
      7.56187      5.69723      4.38506         0.020587     -0.091859     -0.071530
      7.56662      9.41823      4.36694        -0.017456      0.028727     -0.028852
      1.31346      1.40997      2.44343         0.276715      0.171045      0.028257
      1.91150      5.67249      2.80829        -0.010662      0.012605      0.004807
      1.89929      9.46309      2.81121        -0.130489      0.005723     -0.030351
      5.72083      1.93363      2.78248         0.053898     -0.041680      0.013943
      5.68109      5.62064      2.79678         0.033890      0.044243     -0.020385
      5.68149      9.47350      2.79500         0.003466      0.023691      0.000535
      9.42078      1.80262      2.88094         0.119246      0.079142      0.007006
      9.46202      5.65104      2.80986        -0.042574     -0.001998      0.001867
      9.47388      9.53895      2.80466         0.137723     -0.038032     -0.066784
      1.94086     -0.02390      5.22139         0.024596      0.048598     -0.097794
      1.95034      3.81763      5.25266        -0.002642      0.004338      0.034532
      1.90135      7.54103      5.20190        -0.026124      0.034562      0.027886
      5.60906      0.01698      5.17221        -0.003417     -0.059209      0.024648
      5.60699      3.78777      5.19259        -0.001885     -0.023648     -0.049061
      5.66640      7.55521      5.20397         0.012524     -0.059397      0.004633
      9.42230      0.02432      5.18578         0.052940     -0.000602     -0.088414
      9.40331      3.78744      5.20019         0.107776      0.030194     -0.019586
      9.47826      7.55670      5.18623        -0.010000      0.027322      0.061034
      1.91376      1.88653      6.85402         0.096266      0.070805      0.022559
      1.90741      5.69873      6.80483        -0.062052     -0.003711      0.031774
      1.93283      9.40879      6.76898        -0.022633      0.007136      0.047451
      5.63061      1.90564      6.74437         0.048409     -0.030203      0.040313
      5.66515      5.66567      6.77302         0.047382      0.073685     -0.047006
      5.72558      9.43522      6.75868        -0.060541      0.113132     -0.015045
      9.41988      1.90343      6.81244         0.080699      0.072945     -0.027169
      9.45365      5.69121      6.77138         0.008892     -0.086787     -0.046956
      9.38476      9.44613      6.74873         0.017233     -0.120566     -0.032190
      1.90921     -0.02470      9.10489         0.025504     -0.047157      0.107838
      1.86990      3.77835      9.17613        -0.018306      0.038841      0.021007
      1.90747      7.62152      9.17891        -0.086303     -0.005095      0.054483
      5.65745      0.00231      9.14897         0.004758      0.030743     -0.044718
      5.65784      3.80677      9.18074         0.036238     -0.028302      0.014684
      5.68825      7.55567      9.17410        -0.174766      0.047957     -0.016365
      9.39548     11.25332      9.10138        -0.013415      0.064511      0.026825
      9.42919      3.83129      9.15585         0.058598     -0.091457      0.018255
      9.46029      7.64908      9.18410        -0.062297     -0.087639     -0.027472
     -0.00180     11.26067      7.47881        -0.024560      0.014231      0.050828
     -0.00404      3.79578      7.54419        -0.007162     -0.002340      0.003591
      0.01252      7.59159      7.61988         0.029139     -0.075849     -0.069922
      3.80051     11.29652      7.55658         0.025973     -0.018759      0.044282
      3.77071      3.78945      7.61040        -0.016984      0.065976      0.018191
      3.79702      7.56371      7.60638         0.108509     -0.034723      0.046866
      7.51537      0.05551      7.56418        -0.078663     -0.039324     -0.066060
      7.53213      3.78155      7.60342         0.058327     -0.001045     -0.030126
      7.56589      7.51372      7.61089         0.066131      0.044113     -0.008792
 -----------------------------------------------------------------------------------
    total drift:                               -0.086889      0.003621     -0.177258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.20816810 eV

  energy  without entropy=    -1176.20816810  energy(sigma->0) =    -1176.20816810
 
 d Force = 0.1970825E-01[ 0.149E-01, 0.245E-01]  d Energy = 0.1964494E-01 0.633E-04
 d Force =-0.2076096E+01[-0.212E+01,-0.204E+01]  d Ewald  =-0.2076096E+01-0.681E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7946: real time    2.8029


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.019645  1 .order   -0.019708   -0.024470   -0.014947
  (g-gl).g = 0.481E-01      g.g   = 0.458E-01  gl.gl    = 0.824E-01
 g(Force)  = 0.458E-01   g(Stress)= 0.000E+00 ortho     =-0.615E-03
 gamma     =   0.58382
 trial     =   0.53825
 opt step  =   1.48771  (harmonic =   1.38303) maximal distance =0.01495076
 next E    = -1176.221003   (d E  =  -0.03248)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0466
    FEWALD:  cpu time    0.0028: real time    0.0034

 real space projection operators:
  total allocation   :      26271.55 KBytes
  max/ min on nodes  :       2198.02       2183.64

    ORTHCH:  cpu time    0.3205: real time    0.3269
     LOOP+:  cpu time  550.0792: real time  557.4170


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3126: real time    0.3291
    SETDIJ:  cpu time    2.4201: real time    2.4584
     EDDAV:  cpu time   58.7904: real time   59.2853
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1182: real time    0.1192
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6436: real time   62.1944

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2019373E+00  (-0.1060732E+01)
 number of electron     852.0000013 magnetization      -0.0000001
 augmentation part      163.9850270 magnetization       0.0006143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26090.50953055
  -exchange      EXHF   =      2658.00430024
  -V(xc)+E(xc)   XCENC  =      3214.46752769
  PAW double counting   =    104479.99917178  -103519.50121025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87988437
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.00623146 eV

  energy without entropy =    -1176.00623146  energy(sigma->0) =    -1176.00623146
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3228
    SETDIJ:  cpu time    2.4259: real time    2.4416
     EDDAV:  cpu time   57.1525: real time   58.4485
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1233: real time    0.1233
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.0237: real time   61.3384

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.2008110E+00  (-0.9796449E-01)
 number of electron     852.0000010 magnetization      -0.0000001
 augmentation part      163.9790978 magnetization       0.0005752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26090.41333193
  -exchange      EXHF   =      2657.99102364
  -V(xc)+E(xc)   XCENC  =      3214.45512284
  PAW double counting   =    104485.07471520  -103524.56026727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.16769894
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.20704246 eV

  energy without entropy =    -1176.20704246  energy(sigma->0) =    -1176.20704246
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3246
    SETDIJ:  cpu time    2.3890: real time    2.4416
     EDDAV:  cpu time   58.0934: real time   59.2642
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1303: real time    0.1324
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9369: real time   62.1653

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1305395E-01  (-0.9122968E-02)
 number of electron     852.0000008 magnetization      -0.0000001
 augmentation part      163.9769149 magnetization       0.0006278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26090.82599196
  -exchange      EXHF   =      2658.05547763
  -V(xc)+E(xc)   XCENC  =      3214.46416445
  PAW double counting   =    104490.61237986  -103530.05416254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88535786
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.22009641 eV

  energy without entropy =    -1176.22009641  energy(sigma->0) =    -1176.22009641
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3211: real time    0.3243
    SETDIJ:  cpu time    2.4932: real time    2.4998
     EDDAV:  cpu time   58.9611: real time   59.8319
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1195
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8969: real time   62.7778

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.7557932E-03  (-0.5714011E-03)
 number of electron     852.0000007 magnetization      -0.0000001
 augmentation part      163.9753294 magnetization       0.0006610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26091.08864720
  -exchange      EXHF   =      2658.06040109
  -V(xc)+E(xc)   XCENC  =      3214.47142444
  PAW double counting   =    104493.56696926  -103532.97182042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.67106178
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.21934062 eV

  energy without entropy =    -1176.21934062  energy(sigma->0) =    -1176.21934062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3172
    SETDIJ:  cpu time    2.4309: real time    2.4317
     EDDAV:  cpu time   59.3770: real time   60.1523
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1251
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.2521: real time   63.0292

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2320168E-03  (-0.1206964E-03)
 number of electron     852.0000007 magnetization      -0.0000001
 augmentation part      163.9747666 magnetization       0.0006418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26091.21425922
  -exchange      EXHF   =      2658.05200294
  -V(xc)+E(xc)   XCENC  =      3214.47433010
  PAW double counting   =    104495.28965658  -103534.66182341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.57240959
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.21910860 eV

  energy without entropy =    -1176.21910860  energy(sigma->0) =    -1176.21910860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3203
    SETDIJ:  cpu time    2.4516: real time    2.4595
     EDDAV:  cpu time   58.6679: real time   60.2127
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1289: real time    0.1309
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5698: real time   63.1256

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.3322269E-04  (-0.3402401E-04)
 number of electron     852.0000007 magnetization      -0.0000001
 augmentation part      163.9749982 magnetization       0.0006383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26091.27404220
  -exchange      EXHF   =      2658.05141669
  -V(xc)+E(xc)   XCENC  =      3214.47577402
  PAW double counting   =    104496.34034732  -103535.69207607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.53388913
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.21907538 eV

  energy without entropy =    -1176.21907538  energy(sigma->0) =    -1176.21907538
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3243
    SETDIJ:  cpu time    2.4351: real time    2.4503
     EDDAV:  cpu time   60.0552: real time   60.8436
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.8142: real time   63.6191

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.5781854E-05  (-0.9906257E-05)
 number of electron     852.0000007 magnetization      -0.0000001
 augmentation part      163.9749982 magnetization       0.0006383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.40372888
  -Hartree energ DENC   =    -26091.30616295
  -exchange      EXHF   =      2658.05130279
  -V(xc)+E(xc)   XCENC  =      3214.47656727
  PAW double counting   =    104496.90475531  -103536.24624840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.51267761
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.21906960 eV

  energy without entropy =    -1176.21906960  energy(sigma->0) =    -1176.21906960
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0775       2 -72.0838       3 -72.1011       4 -72.4987       5 -72.5440
       6 -72.0892       7 -72.4410       8 -72.4646       9 -72.0053      10 -72.0684
      11 -72.3806      12 -72.4973      13 -72.4566      14 -72.4808      15 -72.4388
      16 -72.4297      17 -72.4454      18 -72.4318      19 -72.3955      20 -72.4637
      21 -72.4825      22 -72.4649      23 -72.4981      24 -72.3309      25 -72.3322
      26 -72.4656      27 -72.0393      28 -72.4406      29 -72.4693      30 -72.4276
      31 -72.4516      32 -72.4982      33 -72.0591      34 -72.3838      35 -72.4162
      36 -63.8744      37 -64.0860      38 -64.0879      39 -64.1372      40 -64.1695
      41 -64.1953      42 -64.0925      43 -64.1281      44 -64.0837      45 -68.9401
      46 -63.9076      47 -64.6518      48 -64.2298      49 -64.1868      50 -64.1759
      51 -64.1146      52 -64.1019      53 -64.1112      54 -63.9050      55 -64.0804
      56 -64.1324      57 -64.1771      58 -64.1371      59 -64.1778      60 -64.1234
      61 -64.0759      62 -64.1497      63 -68.9489      64 -64.1385      65 -64.1869
      66 -64.6723      67 -64.1567      68 -64.2197      69 -63.9236      70 -64.0811
      71 -64.1307      72 -64.1908      73 -64.1649      74 -64.1382      75 -64.1761
      76 -64.1621      77 -64.1447      78 -64.1066      79 -63.9472      80 -64.0738
      81 -64.4185      82 -64.2484      83 -64.3138      84 -64.2213      85 -64.1394
      86 -64.1794      87 -63.9610      88 -64.0046      89 -64.0901      90 -64.1952
      91 -64.1499      92 -64.1733      93 -64.1524      94 -64.1050      95 -64.1483
      96 -64.0984      97 -64.0413      98 -64.1320      99 -64.3907     100 -64.0116
     101 -64.1767     102 -64.3183     103 -64.1211     104 -64.1908     105 -64.2498
     106 -64.0540     107 -64.1580
 
 
 
 E-fermi :   2.4006     XC(G=0):  -8.7402     alpha+bet :-12.3988

 Fermi energy:         2.4005947903

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5076      1.00000
      2     -58.4704      1.00000
      3     -58.4676      1.00000
      4     -58.4648      1.00000
      5     -58.4561      1.00000
      6     -58.4470      1.00000
      7     -58.4456      1.00000
      8     -58.4400      1.00000
      9     -58.4344      1.00000
     10     -58.4321      1.00000
     11     -58.4282      1.00000
     12     -58.4243      1.00000
     13     -58.4200      1.00000
     14     -58.4155      1.00000
     15     -58.4132      1.00000
     16     -58.4079      1.00000
     17     -58.4053      1.00000
     18     -58.4038      1.00000
     19     -58.3988      1.00000
     20     -58.3955      1.00000
     21     -58.3833      1.00000
     22     -58.3799      1.00000
     23     -58.3688      1.00000
     24     -58.3637      1.00000
     25     -58.3424      1.00000
     26     -58.3097      1.00000
     27     -58.2906      1.00000
     28     -58.1492      1.00000
     29     -58.1303      1.00000
     30     -58.0908      1.00000
     31     -58.0814      1.00000
     32     -58.0785      1.00000
     33     -58.0481      1.00000
     34     -58.0426      1.00000
     35     -58.0413      1.00000
     36     -33.3167      1.00000
     37     -33.2867      1.00000
     38     -33.2782      1.00000
     39     -33.2674      1.00000
     40     -33.2536      1.00000
     41     -33.2464      1.00000
     42     -33.2371      1.00000
     43     -33.2232      1.00000
     44     -33.2170      1.00000
     45     -33.2092      1.00000
     46     -33.2016      1.00000
     47     -33.1971      1.00000
     48     -33.1958      1.00000
     49     -33.1884      1.00000
     50     -33.1802      1.00000
     51     -33.1720      1.00000
     52     -33.1638      1.00000
     53     -33.1504      1.00000
     54     -33.1467      1.00000
     55     -33.1393      1.00000
     56     -33.1274      1.00000
     57     -33.1239      1.00000
     58     -33.1173      1.00000
     59     -33.1140      1.00000
     60     -33.1097      1.00000
     61     -33.1086      1.00000
     62     -33.0982      1.00000
     63     -33.0883      1.00000
     64     -33.0879      1.00000
     65     -33.0834      1.00000
     66     -33.0794      1.00000
     67     -33.0706      1.00000
     68     -33.0667      1.00000
     69     -33.0651      1.00000
     70     -33.0620      1.00000
     71     -33.0573      1.00000
     72     -33.0491      1.00000
     73     -33.0458      1.00000
     74     -33.0447      1.00000
     75     -33.0404      1.00000
     76     -33.0396      1.00000
     77     -33.0347      1.00000
     78     -33.0285      1.00000
     79     -33.0256      1.00000
     80     -33.0241      1.00000
     81     -33.0214      1.00000
     82     -33.0174      1.00000
     83     -33.0132      1.00000
     84     -33.0091      1.00000
     85     -33.0040      1.00000
     86     -32.9981      1.00000
     87     -32.9938      1.00000
     88     -32.9904      1.00000
     89     -32.9873      1.00000
     90     -32.9844      1.00000
     91     -32.9761      1.00000
     92     -32.9716      1.00000
     93     -32.9623      1.00000
     94     -32.9561      1.00000
     95     -32.9510      1.00000
     96     -32.9485      1.00000
     97     -32.9443      1.00000
     98     -32.9379      1.00000
     99     -32.9349      1.00000
    100     -32.9304      1.00000
    101     -32.9257      1.00000
    102     -32.9168      1.00000
    103     -32.9150      1.00000
    104     -32.9126      1.00000
    105     -32.9053      1.00000
    106     -32.9012      1.00000
    107     -32.8989      1.00000
    108     -32.8971      1.00000
    109     -32.8914      1.00000
    110     -32.8845      1.00000
    111     -32.8794      1.00000
    112     -32.8758      1.00000
    113     -32.8728      1.00000
    114     -32.8690      1.00000
    115     -32.8645      1.00000
    116     -32.8614      1.00000
    117     -32.8530      1.00000
    118     -32.8417      1.00000
    119     -32.8326      1.00000
    120     -32.8060      1.00000
    121     -32.7989      1.00000
    122     -32.7929      1.00000
    123     -32.7590      1.00000
    124     -32.7581      1.00000
    125     -32.7263      1.00000
    126     -32.7109      1.00000
    127     -32.7046      1.00000
    128     -32.6941      1.00000
    129     -32.6852      1.00000
    130     -32.6843      1.00000
    131     -32.6817      1.00000
    132     -32.6772      1.00000
    133     -32.6597      1.00000
    134     -32.6544      1.00000
    135     -32.6438      1.00000
    136     -32.6311      1.00000
    137     -32.6296      1.00000
    138     -32.6049      1.00000
    139     -32.5757      1.00000
    140     -32.5689      1.00000
    141     -26.5175      1.00000
    142     -17.1693      1.00000
    143     -16.8104      1.00000
    144     -16.7971      1.00000
    145     -16.7697      1.00000
    146     -16.7038      1.00000
    147     -16.5839      1.00000
    148     -16.5720      1.00000
    149     -16.5206      1.00000
    150     -16.4998      1.00000
    151     -16.4662      1.00000
    152     -16.4227      1.00000
    153     -16.2813      1.00000
    154     -16.2342      1.00000
    155     -16.2174      1.00000
    156     -16.1236      1.00000
    157     -16.0974      1.00000
    158     -16.0482      1.00000
    159     -15.9793      1.00000
    160     -15.9683      1.00000
    161     -15.9616      1.00000
    162     -15.9536      1.00000
    163     -15.9458      1.00000
    164     -15.9443      1.00000
    165     -15.9140      1.00000
    166     -15.9065      1.00000
    167     -15.8944      1.00000
    168     -15.8845      1.00000
    169     -15.8789      1.00000
    170     -15.8654      1.00000
    171     -15.8546      1.00000
    172     -15.8480      1.00000
    173     -15.8433      1.00000
    174     -15.8272      1.00000
    175     -15.8123      1.00000
    176     -15.8059      1.00000
    177     -15.7752      1.00000
    178     -15.7536      1.00000
    179     -15.6948      1.00000
    180     -15.6677      1.00000
    181     -15.6604      1.00000
    182     -15.6487      1.00000
    183     -15.6392      1.00000
    184     -15.6330      1.00000
    185     -15.6227      1.00000
    186     -15.6035      1.00000
    187     -15.5786      1.00000
    188     -15.5650      1.00000
    189     -15.5597      1.00000
    190     -15.5469      1.00000
    191     -15.5301      1.00000
    192     -15.5249      1.00000
    193     -15.5123      1.00000
    194     -15.4963      1.00000
    195     -15.4830      1.00000
    196     -15.4745      1.00000
    197     -15.4677      1.00000
    198     -15.4556      1.00000
    199     -15.4460      1.00000
    200     -15.4298      1.00000
    201     -15.4165      1.00000
    202     -15.4094      1.00000
    203     -15.4034      1.00000
    204     -15.3731      1.00000
    205     -15.3483      1.00000
    206     -15.3269      1.00000
    207     -15.2849      1.00000
    208     -15.1764      1.00000
    209     -15.1231      1.00000
    210     -15.0918      1.00000
    211     -15.0653      1.00000
    212     -13.3571      1.00000
    213      -6.4641      1.00000
    214      -6.1277      1.00000
    215      -4.3043      1.00000
    216      -3.0438      1.00000
    217      -3.0214      1.00000
    218      -3.0157      1.00000
    219      -2.9847      1.00000
    220      -2.9824      1.00000
    221      -2.9699      1.00000
    222      -2.9623      1.00000
    223      -2.9534      1.00000
    224      -2.9218      1.00000
    225      -2.9034      1.00000
    226      -2.8993      1.00000
    227      -2.8877      1.00000
    228      -2.8565      1.00000
    229      -2.8482      1.00000
    230      -2.8333      1.00000
    231      -2.7972      1.00000
    232      -2.7671      1.00000
    233      -2.7460      1.00000
    234      -2.7297      1.00000
    235      -2.6367      1.00000
    236      -2.5073      1.00000
    237      -2.4974      1.00000
    238      -2.4268      1.00000
    239      -2.3766      1.00000
    240      -2.3699      1.00000
    241      -2.3237      1.00000
    242      -2.3185      1.00000
    243      -2.2650      1.00000
    244      -2.1751      1.00000
    245      -2.1530      1.00000
    246      -2.1292      1.00000
    247      -2.0924      1.00000
    248      -1.9953      1.00000
    249      -1.9818      1.00000
    250      -1.9782      1.00000
    251      -1.9380      1.00000
    252      -1.9330      1.00000
    253      -1.9265      1.00000
    254      -1.9191      1.00000
    255      -1.9084      1.00000
    256      -1.9048      1.00000
    257      -1.8862      1.00000
    258      -1.8818      1.00000
    259      -1.8683      1.00000
    260      -1.8578      1.00000
    261      -1.8347      1.00000
    262      -1.8112      1.00000
    263      -1.7950      1.00000
    264      -1.7682      1.00000
    265      -1.7598      1.00000
    266      -1.7361      1.00000
    267      -1.7186      1.00000
    268      -1.7078      1.00000
    269      -1.6976      1.00000
    270      -1.6618      1.00000
    271      -1.6525      1.00000
    272      -1.6461      1.00000
    273      -1.6298      1.00000
    274      -1.6099      1.00000
    275      -1.5917      1.00000
    276      -1.5726      1.00000
    277      -1.5583      1.00000
    278      -1.4603      1.00000
    279      -1.4325      1.00000
    280      -1.4105      1.00000
    281      -1.4009      1.00000
    282      -1.3650      1.00000
    283      -1.3552      1.00000
    284      -1.3234      1.00000
    285      -1.3028      1.00000
    286      -1.2906      1.00000
    287      -1.2705      1.00000
    288      -1.2579      1.00000
    289      -1.2407      1.00000
    290      -1.2235      1.00000
    291      -1.2162      1.00000
    292      -1.2124      1.00000
    293      -1.1928      1.00000
    294      -1.1699      1.00000
    295      -1.1538      1.00000
    296      -1.1494      1.00000
    297      -1.1309      1.00000
    298      -1.1270      1.00000
    299      -1.1168      1.00000
    300      -1.1010      1.00000
    301      -1.0838      1.00000
    302      -1.0716      1.00000
    303      -1.0588      1.00000
    304      -1.0518      1.00000
    305      -1.0385      1.00000
    306      -1.0197      1.00000
    307      -1.0156      1.00000
    308      -0.9880      1.00000
    309      -0.9712      1.00000
    310      -0.9645      1.00000
    311      -0.9499      1.00000
    312      -0.9461      1.00000
    313      -0.9353      1.00000
    314      -0.9118      1.00000
    315      -0.9068      1.00000
    316      -0.8925      1.00000
    317      -0.8479      1.00000
    318      -0.8124      1.00000
    319      -0.7899      1.00000
    320      -0.7622      1.00000
    321      -0.7221      1.00000
    322      -0.7131      1.00000
    323      -0.6263      1.00000
    324      -0.5966      1.00000
    325      -0.5632      1.00000
    326      -0.5182      1.00000
    327      -0.4934      1.00000
    328      -0.3392      1.00000
    329      -0.2777      1.00000
    330      -0.2291      1.00000
    331      -0.2245      1.00000
    332      -0.2023      1.00000
    333      -0.1674      1.00000
    334      -0.1484      1.00000
    335      -0.1268      1.00000
    336      -0.1081      1.00000
    337      -0.1041      1.00000
    338      -0.0827      1.00000
    339      -0.0664      1.00000
    340      -0.0500      1.00000
    341      -0.0415      1.00000
    342      -0.0360      1.00000
    343      -0.0209      1.00000
    344      -0.0135      1.00000
    345       0.0574      1.00000
    346       0.0723      1.00000
    347       0.1141      1.00000
    348       0.1343      1.00000
    349       0.1659      1.00000
    350       0.2937      1.00000
    351       0.3409      1.00000
    352       0.3621      1.00000
    353       0.3801      1.00000
    354       0.3990      1.00000
    355       0.4105      1.00000
    356       0.4470      1.00000
    357       0.4615      1.00000
    358       0.4858      1.00000
    359       0.4927      1.00000
    360       0.5334      1.00000
    361       0.5544      1.00000
    362       0.5610      1.00000
    363       0.5997      1.00000
    364       0.6207      1.00000
    365       0.6504      1.00000
    366       0.6699      1.00000
    367       0.6860      1.00000
    368       0.7115      1.00000
    369       0.7202      1.00000
    370       0.7481      1.00000
    371       0.7752      1.00000
    372       0.7975      1.00000
    373       0.8391      1.00000
    374       0.8457      1.00000
    375       0.9287      1.00000
    376       0.9297      1.00000
    377       0.9817      1.00000
    378       1.0322      1.00000
    379       1.0700      1.00000
    380       1.0766      1.00000
    381       1.0831      1.00000
    382       1.1297      1.00000
    383       1.1630      1.00000
    384       1.1826      1.00000
    385       1.2023      1.00000
    386       1.2203      1.00000
    387       1.2456      1.00000
    388       1.2650      1.00000
    389       1.2927      1.00000
    390       1.2996      1.00000
    391       1.3048      1.00000
    392       1.3257      1.00000
    393       1.3625      1.00000
    394       1.3681      1.00000
    395       1.3735      1.00000
    396       1.3885      1.00000
    397       1.3972      1.00000
    398       1.4001      1.00000
    399       1.4131      1.00000
    400       1.4193      1.00000
    401       1.4412      1.00000
    402       1.4491      1.00000
    403       1.4571      1.00000
    404       1.4879      1.00000
    405       1.5133      1.00000
    406       1.5457      1.00000
    407       1.5545      1.00000
    408       1.5859      1.00000
    409       1.6080      1.00000
    410       1.6454      1.00000
    411       1.6636      1.00000
    412       1.6838      1.00000
    413       1.7829      1.00000
    414       1.8574      1.00000
    415       1.9071      1.00000
    416       1.9372      1.00000
    417       1.9585      1.00000
    418       1.9744      1.00000
    419       1.9799      1.00000
    420       1.9889      1.00000
    421       2.0094      1.00000
    422       2.0256      1.00000
    423       2.0822      1.00000
    424       2.1236      1.00000
    425       2.1439      1.00000
    426       2.1561      1.00000
    427       4.9435      0.00000
    428       6.0263      0.00000
    429       6.3635      0.00000
    430       6.4598      0.00000
    431       6.7524      0.00000
    432       6.8930      0.00000
    433       6.9078      0.00000
    434       6.9190      0.00000
    435       6.9521      0.00000
    436       6.9587      0.00000
    437       6.9722      0.00000
    438       6.9860      0.00000
    439       6.9960      0.00000
    440       7.0608      0.00000
    441       7.0882      0.00000
    442       7.0924      0.00000
    443       7.0989      0.00000
    444       7.1115      0.00000
    445       7.1192      0.00000
    446       7.1347      0.00000
    447       7.1410      0.00000
    448       7.1564      0.00000
    449       7.1601      0.00000
    450       7.1779      0.00000
    451       7.1888      0.00000
    452       7.1955      0.00000
    453       7.2094      0.00000
    454       7.2304      0.00000
    455       7.2563      0.00000
    456       7.2670      0.00000
    457       7.2772      0.00000
    458       7.2866      0.00000
    459       7.2932      0.00000
    460       7.3108      0.00000
    461       7.3335      0.00000
    462       7.3531      0.00000
    463       7.3639      0.00000
    464       7.3898      0.00000
    465       7.4044      0.00000
    466       7.4324      0.00000
    467       7.4357      0.00000
    468       7.4407      0.00000
    469       7.4592      0.00000
    470       7.4725      0.00000
    471       7.4951      0.00000
    472       7.5094      0.00000
    473       7.5197      0.00000
    474       7.5423      0.00000
    475       7.5598      0.00000
    476       7.5665      0.00000
    477       7.5814      0.00000
    478       7.6008      0.00000
    479       7.6119      0.00000
    480       7.6207      0.00000
    481       7.6242      0.00000
    482       7.6349      0.00000
    483       7.6665      0.00000
    484       7.6827      0.00000
    485       7.6954      0.00000
    486       7.7198      0.00000
    487       7.7398      0.00000
    488       7.7685      0.00000
    489       7.7821      0.00000
    490       7.8733      0.00000
    491       7.8775      0.00000
    492       7.8855      0.00000
    493       7.8893      0.00000
    494       7.9069      0.00000
    495       7.9149      0.00000
    496       7.9501      0.00000
    497       7.9614      0.00000
    498       7.9653      0.00000
    499       7.9798      0.00000
    500       7.9966      0.00000
    501       8.0290      0.00000
    502       8.0532      0.00000
    503       8.0599      0.00000
    504       8.1100      0.00000
    505       8.1641      0.00000
    506       8.2423      0.00000
    507       8.2798      0.00000
    508       8.2871      0.00000
    509       8.3006      0.00000
    510       8.3408      0.00000
    511       8.3450      0.00000
    512       8.3796      0.00000
    513       8.3894      0.00000
    514       8.4035      0.00000
    515       8.4070      0.00000
    516       8.4256      0.00000
    517       8.4575      0.00000
    518       8.4590      0.00000
    519       8.4897      0.00000
    520       8.5110      0.00000
    521       8.5756      0.00000
    522       8.6006      0.00000
    523       8.6095      0.00000
    524       8.6510      0.00000
    525       8.6612      0.00000
    526       8.7379      0.00000
    527       8.8386      0.00000
    528       8.8491      0.00000
    529       8.8925      0.00000
    530       8.9009      0.00000
    531       8.9576      0.00000
    532       8.9806      0.00000
    533       9.0153      0.00000
    534       9.0292      0.00000
    535       9.0490      0.00000
    536       9.1126      0.00000
    537       9.1615      0.00000
    538       9.1909      0.00000
    539       9.2044      0.00000
    540       9.2318      0.00000
    541       9.2377      0.00000
    542       9.2656      0.00000
    543       9.2881      0.00000
    544       9.3662      0.00000
    545       9.3698      0.00000
    546       9.4897      0.00000
    547       9.5517      0.00000
    548       9.6953      0.00000
    549       9.7127      0.00000
    550       9.7952      0.00000
    551       9.8272      0.00000
    552       9.8307      0.00000
    553       9.8461      0.00000
    554       9.8981      0.00000
    555       9.9128      0.00000
    556       9.9179      0.00000
    557       9.9423      0.00000
    558       9.9802      0.00000
    559       9.9807      0.00000
    560      10.0180      0.00000
    561      10.0689      0.00000
    562      10.0744      0.00000
    563      10.1019      0.00000
    564      10.1471      0.00000
    565      10.1759      0.00000
    566      10.2021      0.00000
    567      10.2258      0.00000
    568      10.2348      0.00000
 Fermi energy:         2.4005947903

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5079      1.00000
      2     -58.4704      1.00000
      3     -58.4673      1.00000
      4     -58.4646      1.00000
      5     -58.4561      1.00000
      6     -58.4471      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.844 -19.124   0.022   0.009  -0.001  -0.029  -0.010   0.001
-19.124   7.098   0.014   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.014 -23.100   0.042  -0.003   7.504  -0.030   0.002
  0.009   0.003   0.042 -23.148  -0.002  -0.030   7.539   0.001
 -0.001  -0.001  -0.003  -0.002 -23.149   0.002   0.001   7.540
 -0.029   0.002   7.504  -0.030   0.002   6.415   0.013  -0.001
 -0.010   0.001  -0.030   7.539   0.001   0.013   6.398  -0.001
  0.001  -0.000   0.002   0.001   7.540  -0.001  -0.001   6.394
 -0.002  -0.001  -0.002  -0.000   0.014   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.004  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.042  -0.014  -0.000   0.024   0.005   0.000
 -0.002  -0.001  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.001  -0.002   0.000   0.001  -0.004
 -0.016  -0.010  -0.052  -0.017  -0.000   0.030   0.006   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.844 -19.123   0.022   0.009  -0.001  -0.029  -0.010   0.001
-19.123   7.097   0.014   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.014 -23.099   0.042  -0.003   7.503  -0.030   0.002
  0.009   0.003   0.042 -23.147  -0.002  -0.030   7.538   0.001
 -0.001  -0.001  -0.003  -0.002 -23.149   0.002   0.001   7.540
 -0.029   0.002   7.503  -0.030   0.002   6.416   0.013  -0.001
 -0.010   0.001  -0.030   7.538   0.001   0.013   6.399  -0.001
  0.001  -0.000   0.002   0.001   7.540  -0.001  -0.001   6.394
 -0.002  -0.001  -0.001  -0.000   0.014   0.001  -0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015  -0.000
 -0.004  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002  -0.000   0.000  -0.003
 -0.013  -0.008  -0.043  -0.015  -0.000   0.024   0.005   0.000
 -0.002  -0.001  -0.002  -0.000   0.017   0.001  -0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019  -0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.001  -0.000  -0.001  -0.002  -0.000   0.001  -0.004
 -0.016  -0.010  -0.052  -0.018  -0.001   0.030   0.006   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.039  -0.016  -0.000  -0.032   0.002  -0.035   0.014
 -0.134   1.567  -0.005  -0.001   0.000  -0.123  -0.014   0.004  -0.030   0.529  -0.296   0.003  -0.317   0.020  -0.330   0.194
  0.001  -0.005   1.964   0.001   0.000  -0.074   0.003  -0.000   0.004  -0.083   0.044   0.001   0.097  -0.003   0.073  -0.037
  0.000  -0.001   0.001   1.963   0.000   0.003  -0.081   0.000   0.001  -0.000   0.017  -0.000   0.064  -0.001  -0.001  -0.015
 -0.000   0.000   0.000   0.000   1.963  -0.000   0.000  -0.081   0.021   0.001  -0.002   0.049  -0.001  -0.020  -0.001   0.002
 -0.001  -0.123  -0.074   0.003  -0.000   0.233   0.024  -0.002   0.018  -0.461   0.215   0.008   0.473  -0.012   0.295  -0.134
 -0.000  -0.014   0.003  -0.081   0.000   0.024   0.192   0.000   0.008  -0.046   0.053  -0.001   0.307  -0.005   0.027  -0.032
  0.000   0.004  -0.000   0.000  -0.081  -0.002   0.000   0.208   0.050   0.009  -0.009   0.317  -0.002  -0.038  -0.005   0.006
 -0.002  -0.030   0.004   0.001   0.021   0.018   0.008   0.050   3.191  -0.040   0.056   0.616   0.171  -1.906   0.022  -0.039
  0.039   0.529  -0.083  -0.000   0.001  -0.461  -0.046   0.009  -0.040   4.341  -0.689  -0.031  -1.390   0.022  -2.703   0.435
 -0.016  -0.296   0.044   0.017  -0.002   0.215   0.053  -0.009   0.056  -0.689   8.530   0.029   0.520  -0.039   0.431  -5.556
 -0.000   0.003   0.001  -0.000   0.049   0.008  -0.001   0.317   0.616  -0.031   0.029   3.284   0.028  -0.393   0.019  -0.020
 -0.032  -0.317   0.097   0.064  -0.001   0.473   0.307  -0.002   0.171  -1.390   0.520   0.028  10.458  -0.118   0.906  -0.360
  0.002   0.020  -0.003  -0.001  -0.020  -0.012  -0.005  -0.038  -1.906   0.022  -0.039  -0.393  -0.118   1.143  -0.013   0.028
 -0.035  -0.330   0.073  -0.001  -0.001   0.295   0.027  -0.005   0.022  -2.703   0.431   0.019   0.906  -0.013   1.710  -0.285
  0.014   0.194  -0.037  -0.015   0.002  -0.134  -0.032   0.006  -0.039   0.435  -5.556  -0.020  -0.360   0.028  -0.285   3.662
  0.000  -0.003  -0.001   0.000  -0.045  -0.005   0.001  -0.211  -0.394   0.019  -0.019  -2.087  -0.019   0.255  -0.011   0.013
  0.028   0.199  -0.082  -0.056   0.001  -0.300  -0.211   0.001  -0.118   0.903  -0.362  -0.019  -6.933   0.082  -0.608   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.003  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.005  -0.001  -0.002   0.001
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.003  -0.005   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.001  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.700  10.249
    2        2.254   6.323   1.787  10.364
    3        2.255   6.326   1.790  10.370
    4        2.229   6.319   1.616  10.164
    5        2.229   6.318   1.614  10.161
    6        2.232   6.318   1.701  10.250
    7        2.230   6.319   1.617  10.166
    8        2.230   6.320   1.616  10.166
    9        2.252   6.327   1.772  10.350
   10        2.235   6.315   1.673  10.223
   11        2.232   6.305   1.676  10.213
   12        2.230   6.321   1.628  10.179
   13        2.231   6.323   1.622  10.176
   14        2.230   6.321   1.622  10.173
   15        2.229   6.317   1.625  10.171
   16        2.229   6.318   1.616  10.163
   17        2.230   6.320   1.619  10.169
   18        2.236   6.338   1.664  10.239
   19        2.233   6.327   1.644  10.204
   20        2.233   6.326   1.634  10.193
   21        2.233   6.326   1.630  10.190
   22        2.228   6.316   1.619  10.163
   23        2.229   6.317   1.617  10.162
   24        2.234   6.329   1.650  10.214
   25        2.230   6.320   1.616  10.167
   26        2.227   6.312   1.615  10.154
   27        2.251   6.326   1.772  10.348
   28        2.230   6.319   1.629  10.177
   29        2.231   6.323   1.630  10.184
   30        2.231   6.301   1.678  10.211
   31        2.230   6.319   1.620  10.169
   32        2.229   6.318   1.619  10.166
   33        2.235   6.314   1.672  10.221
   34        2.229   6.318   1.616  10.163
   35        2.232   6.323   1.624  10.179
   36        1.588   3.537   0.000   5.125
   37        1.580   3.529   0.000   5.109
   38        1.575   3.526   0.000   5.101
   39        1.576   3.552   0.000   5.127
   40        1.576   3.551   0.000   5.127
   41        1.577   3.555   0.000   5.132
   42        1.575   3.550   0.000   5.125
   43        1.576   3.552   0.000   5.128
   44        1.577   3.551   0.000   5.128
   45        1.618   3.344   0.000   4.961
   46        1.596   3.498   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.552   0.000   5.126
   50        1.576   3.549   0.000   5.125
   51        1.577   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.575   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.576   3.552   0.000   5.128
   56        1.576   3.553   0.000   5.129
   57        1.576   3.529   0.000   5.105
   58        1.577   3.554   0.000   5.131
   59        1.577   3.552   0.000   5.129
   60        1.580   3.528   0.000   5.108
   61        1.576   3.547   0.000   5.123
   62        1.576   3.551   0.000   5.126
   63        1.620   3.333   0.000   4.953
   64        1.576   3.553   0.000   5.129
   65        1.575   3.548   0.000   5.123
   66        1.583   3.562   0.000   5.145
   67        1.576   3.550   0.000   5.125
   68        1.576   3.553   0.000   5.130
   69        1.597   3.501   0.000   5.097
   70        1.576   3.553   0.000   5.129
   71        1.574   3.548   0.000   5.122
   72        1.577   3.552   0.000   5.129
   73        1.577   3.557   0.000   5.134
   74        1.576   3.554   0.000   5.129
   75        1.575   3.545   0.000   5.120
   76        1.576   3.551   0.000   5.127
   77        1.576   3.552   0.000   5.128
   78        1.577   3.554   0.000   5.131
   79        1.575   3.549   0.000   5.124
   80        1.576   3.548   0.000   5.124
   81        1.580   3.545   0.000   5.125
   82        1.577   3.561   0.000   5.138
   83        1.579   3.569   0.000   5.147
   84        1.576   3.552   0.000   5.129
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.577   3.549   0.000   5.127
   88        1.576   3.547   0.000   5.122
   89        1.577   3.552   0.000   5.129
   90        1.578   3.555   0.000   5.132
   91        1.577   3.554   0.000   5.131
   92        1.575   3.549   0.000   5.124
   93        1.576   3.553   0.000   5.128
   94        1.576   3.547   0.000   5.123
   95        1.576   3.552   0.000   5.128
   96        1.577   3.554   0.000   5.131
   97        1.576   3.555   0.000   5.131
   98        1.575   3.548   0.000   5.123
   99        1.580   3.546   0.000   5.125
  100        1.577   3.551   0.000   5.129
  101        1.576   3.550   0.000   5.126
  102        1.578   3.565   0.000   5.143
  103        1.577   3.553   0.000   5.130
  104        1.576   3.553   0.000   5.129
  105        1.578   3.564   0.000   5.142
  106        1.576   3.548   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.836 476.298  57.842 725.976



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.000
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000   0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000   0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26       -0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.011   0.000   0.011
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.011   0.000   0.011
   46        0.001   0.009   0.000   0.010
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.014   0.000  -0.014
   55       -0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.011   0.000  -0.011
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.000   0.003
 
    CHARGE:  cpu time    0.1240: real time    0.1254
    FORLOC:  cpu time    0.0330: real time    0.0330
    FORHF :  cpu time  116.0103: real time  117.6173
    FORNL :  cpu time    0.8243: real time    0.8394
    STRESS:  cpu time    2.4813: real time    2.5278
    FORCOR:  cpu time    0.3447: real time    0.3499
    FORHAR:  cpu time    0.0439: real time    0.0447
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21501.76660-21482.89210-14927.26547   197.88559   318.10386   354.67644
  Hartree  7272.79061  7278.00138 11540.60469    81.69557   193.54255   218.84688
  E(xc)   -3311.18945 -3311.10222 -3309.93369     0.35891     0.25597     0.27793
  Local     -54.86934   -76.17757-10841.97917  -256.90493  -501.59843  -564.59966
  n-local -1039.25928 -1039.86519 -1037.43063    -2.25036    -2.46343    -3.00711
  augment  2305.91334  2305.84143  2302.29999    -1.32883     0.11667     0.45305
  Kinetic 15838.45455 15834.86498 15791.51549   -18.88343    -6.29859    -4.18858
  Fock    -2681.34400 -2681.40946 -2681.80937    -0.59181    -1.06508    -1.27478
  -------------------------------------------------------------------------------------
  Total      -2.02694    -3.49552     5.24506    -0.01930     0.59353     1.18417
  in kB      -2.64493    -4.56126     6.84422    -0.02519     0.77448     1.54522
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.928E+01 0.873E+02 -.692E+01   0.926E+01 -.881E+02 0.718E+01   0.936E-01 -.275E+01 -.571E+00   0.138E-01 -.235E-01 0.594E-02
   0.178E+02 -.196E+03 0.106E+02   -.180E+02 0.194E+03 -.122E+02   -.384E-01 -.209E+01 -.160E+01   0.166E-01 0.176E-01 0.801E-02
   0.189E+03 -.994E+01 -.168E+02   -.186E+03 0.101E+02 0.183E+02   0.188E+01 0.185E+00 0.170E+01   0.202E-02 0.922E-02 0.690E-03
   0.275E+02 0.542E+02 0.179E+01   -.276E+02 -.541E+02 -.174E+01   0.846E-01 0.121E+00 0.126E+00   0.945E-02 -.232E-01 0.162E-02
   0.462E+02 -.501E+02 -.215E+01   -.461E+02 0.498E+02 0.211E+01   0.419E+00 -.944E-01 0.167E-01   0.128E-01 0.184E-01 0.813E-04
   -.814E+02 0.721E+01 0.341E+01   0.822E+02 -.730E+01 -.383E+01   0.272E+01 -.671E-01 0.515E+00   -.176E-01 0.993E-03 -.184E-03
   -.154E+02 0.173E+02 -.318E+01   0.159E+02 -.175E+02 0.320E+01   0.234E+00 -.345E+00 -.575E-01   -.243E-01 -.179E-01 -.340E-02
   -.563E+02 -.346E+02 -.273E+01   0.565E+02 0.346E+02 0.265E+01   0.546E-01 -.691E-01 -.847E-01   -.262E-01 0.158E-01 -.128E-02
   0.143E+02 0.977E+01 -.293E+03   -.148E+02 -.929E+01 0.290E+03   -.382E+00 0.163E+01 -.157E+01   0.139E-01 0.270E-01 0.213E-02
   -.121E+01 0.796E+02 -.152E+03   0.104E+01 -.815E+02 0.153E+03   -.132E+00 -.169E+01 0.109E+01   0.164E-01 -.234E-01 0.864E-02
   -.219E+00 -.101E+03 -.417E+02   -.717E-01 0.983E+02 0.407E+02   -.126E+00 -.234E+01 -.138E+00   0.146E-01 -.357E-03 -.783E-03
   0.445E+02 -.316E+02 -.455E+02   -.445E+02 0.317E+02 0.457E+02   -.966E-01 0.105E-01 0.143E+00   0.895E-02 0.275E-01 0.762E-02
   0.381E+02 0.271E+02 -.629E+02   -.383E+02 -.272E+02 0.626E+02   -.212E+00 -.166E+00 -.364E+00   0.466E-02 -.180E-01 0.584E-02
   0.212E+02 0.127E+01 -.173E+02   -.211E+02 -.131E+01 0.173E+02   0.156E+00 -.131E+00 0.646E-01   0.640E-02 -.483E-02 0.491E-02
   -.493E+02 -.243E+02 -.311E+02   0.493E+02 0.242E+02 0.316E+02   -.226E+00 0.441E-01 0.428E+00   -.244E-01 0.188E-01 0.446E-02
   -.143E+02 0.268E+02 -.390E+02   0.147E+02 -.269E+02 0.387E+02   0.103E+00 -.117E+00 -.231E+00   -.243E-01 -.167E-01 0.626E-02
   -.258E+02 -.186E+01 -.136E+02   0.258E+02 0.192E+01 0.136E+02   -.294E-01 -.922E-01 0.714E-01   -.234E-01 -.618E-02 0.676E-02
   0.277E+02 -.290E+02 0.816E+00   -.270E+02 0.282E+02 -.813E+00   0.647E+00 -.628E+00 -.119E+00   0.180E-01 0.232E-01 -.723E-02
   0.156E+01 0.189E+02 0.863E+01   -.205E+01 -.180E+02 -.829E+01   -.773E+00 0.580E+00 0.199E+00   0.283E-01 -.238E-01 -.232E-02
   0.264E+02 0.230E+01 0.127E+01   -.264E+02 -.225E+01 -.118E+01   0.185E+00 -.129E+00 0.200E+00   0.243E-01 0.274E-02 -.619E-02
   0.809E+01 -.205E+02 0.521E+01   -.806E+01 0.204E+02 -.525E+01   0.132E+00 0.256E-01 -.154E+00   -.117E-01 0.210E-01 0.181E-02
   0.236E+01 0.243E+02 0.194E+02   -.236E+01 -.239E+02 -.193E+02   -.955E-01 0.179E+00 0.224E+00   -.224E-01 -.215E-01 0.527E-02
   -.208E+01 0.638E+00 -.684E+00   0.219E+01 -.791E+00 0.638E+00   0.580E-01 0.328E-01 -.391E-01   -.139E-01 -.207E-02 -.181E-03
   -.182E+02 -.129E+01 -.344E+01   0.173E+02 0.182E+01 0.305E+01   -.624E+00 0.772E+00 -.199E+00   -.538E-02 0.101E-01 -.149E-02
   0.310E+01 0.140E+01 0.701E+01   -.296E+01 -.149E+01 -.729E+01   0.321E+00 -.291E+00 0.372E-01   -.191E-02 -.213E-01 0.467E-02
   -.215E+02 -.180E+01 -.129E+02   0.214E+02 0.177E+01 0.127E+02   -.115E+00 0.151E-01 -.103E+00   -.584E-02 0.696E-02 -.497E-02
   -.106E+02 -.166E+02 0.295E+03   0.984E+01 0.170E+02 -.293E+03   -.158E+01 0.234E+00 0.145E+01   0.163E-01 0.442E-02 -.749E-02
   0.230E+02 0.511E+02 0.295E+02   -.231E+02 -.509E+02 -.299E+02   0.643E-01 -.285E-02 -.422E+00   0.228E-01 -.198E-01 -.490E-02
   0.288E+02 -.490E+02 0.491E+02   -.288E+02 0.489E+02 -.493E+02   -.522E-02 -.515E-01 -.174E+00   0.179E-01 0.181E-01 -.405E-04
   0.117E+03 0.114E+01 0.476E+02   -.113E+03 -.928E+00 -.466E+02   0.246E+01 0.200E+00 0.137E+00   -.220E-01 0.580E-02 -.307E-02
   -.221E+01 0.263E+02 0.107E+02   0.231E+01 -.263E+02 -.106E+02   0.187E+00 -.389E-01 -.124E+00   -.214E-01 -.187E-01 -.912E-02
   -.326E+01 -.288E+02 0.161E+02   0.337E+01 0.286E+02 -.160E+02   0.129E+00 -.161E+00 -.457E-01   -.113E-01 0.140E-01 -.416E-02
   -.871E+02 -.561E+01 0.145E+03   0.889E+02 0.572E+01 -.146E+03   0.160E+01 0.325E-01 -.128E+01   0.260E-02 -.116E-01 -.156E-01
   -.228E+02 0.284E+02 0.289E+02   0.229E+02 -.286E+02 -.287E+02   0.327E+00 0.738E-01 -.135E-01   -.181E-02 -.548E-02 -.919E-02
   -.322E+02 -.407E+02 0.687E+02   0.322E+02 0.409E+02 -.684E+02   0.191E+00 0.138E+00 0.516E+00   -.377E-02 0.187E-01 0.138E-02
   0.144E+02 0.631E+01 -.136E+03   -.152E+02 -.529E+01 0.140E+03   0.707E+00 -.754E+00 -.372E+01   0.353E-02 0.135E-02 0.107E-01
   -.137E+01 0.929E+02 0.763E+02   0.157E+01 -.102E+03 -.834E+02   -.226E+00 0.788E+01 0.618E+01   0.149E-01 -.118E-01 0.993E-03
   0.473E+01 -.384E+02 0.660E+02   -.416E+01 0.362E+02 -.743E+02   -.566E+00 0.197E+01 0.735E+01   0.170E-01 0.784E-02 0.577E-03
   0.439E+02 -.454E+01 0.604E+02   -.446E+02 0.458E+01 -.678E+02   0.628E+00 0.417E-01 0.657E+01   0.409E-02 0.829E-02 -.128E-02
   0.159E+02 0.234E+02 0.866E+02   -.163E+02 -.243E+02 -.938E+02   0.336E+00 0.666E+00 0.627E+01   -.146E-02 -.125E-01 -.665E-02
   0.144E+02 -.119E+02 0.878E+02   -.143E+02 0.118E+02 -.952E+02   -.561E-01 0.144E+00 0.643E+01   -.262E-03 0.783E-02 0.591E-02
   -.330E+02 0.121E+01 0.716E+02   0.334E+02 -.106E+01 -.786E+02   -.320E+00 -.673E-01 0.610E+01   -.174E-01 0.318E-02 0.189E-02
   -.104E+02 0.151E+02 0.920E+02   0.105E+02 -.158E+02 -.993E+02   -.141E+00 0.513E+00 0.636E+01   -.165E-01 -.536E-02 0.858E-02
   -.148E+02 -.128E+02 0.932E+02   0.144E+02 0.128E+02 -.101E+03   0.300E+00 -.826E-01 0.674E+01   -.193E-01 0.823E-02 0.184E-02
   0.170E+03 0.828E+02 -.118E+02   -.207E+03 -.121E+03 0.484E+01   0.326E+02 0.332E+02 0.616E+01   0.764E-02 0.862E-02 -.521E-02
   -.223E+02 0.278E+03 -.178E+03   0.229E+02 -.297E+03 0.190E+03   -.535E+00 0.165E+02 -.108E+02   0.500E-02 -.157E-01 0.660E-02
   0.455E+01 0.557E+02 -.783E+02   -.498E+01 -.656E+02 0.835E+02   0.387E+00 0.861E+01 -.443E+01   0.371E-02 -.176E-02 0.919E-02
   0.647E+02 -.363E+02 -.123E+03   -.674E+02 0.362E+02 0.130E+03   0.240E+01 0.132E+00 -.656E+01   0.563E-02 0.121E-01 -.141E-03
   0.867E+02 0.371E+02 -.123E+03   -.902E+02 -.361E+02 0.130E+03   0.313E+01 -.964E+00 -.621E+01   0.212E-02 -.561E-02 0.293E-02
   0.108E+02 0.416E+00 -.104E+03   -.108E+02 -.362E+00 0.111E+03   -.749E-01 0.975E-03 -.665E+01   0.195E-01 -.373E-02 0.549E-02
   -.254E+02 -.233E+02 -.112E+03   0.237E+02 0.236E+02 0.120E+03   0.152E+01 -.293E+00 -.691E+01   -.137E-01 0.111E-01 0.155E-02
   -.284E+02 0.300E+02 -.100E+03   0.285E+02 -.306E+02 0.107E+03   -.120E+00 0.542E+00 -.577E+01   -.440E-02 -.708E-02 0.216E-02
   -.169E+02 0.603E+01 -.105E+03   0.173E+02 -.695E+01 0.113E+03   -.381E+00 0.792E+00 -.673E+01   -.127E-01 -.326E-02 -.130E-02
   -.690E+01 -.838E+01 0.141E+03   0.572E+01 0.846E+01 -.146E+03   0.105E+01 -.147E-01 0.415E+01   -.364E-02 -.672E-03 -.156E-01
   -.619E+01 0.410E+02 -.707E+02   0.655E+01 -.419E+02 0.774E+02   -.303E+00 0.853E+00 -.588E+01   0.651E-02 -.435E-02 -.454E-02
   0.290E+01 -.489E+02 -.596E+02   -.271E+01 0.497E+02 0.669E+02   -.160E+00 -.681E+00 -.645E+01   0.798E-02 0.106E-01 -.957E-03
   0.329E+02 -.527E+01 -.692E+02   -.303E+02 0.487E+01 0.777E+02   -.234E+01 0.390E+00 -.732E+01   0.404E-02 0.363E-02 0.954E-03
   0.977E+01 0.173E+02 -.930E+02   -.938E+01 -.168E+02 0.101E+03   -.358E+00 -.397E+00 -.677E+01   0.634E-02 -.115E-01 -.256E-02
   0.113E+02 -.104E+02 -.889E+02   -.112E+02 0.950E+01 0.964E+02   -.664E-01 0.841E+00 -.658E+01   0.210E-02 0.742E-02 0.340E-02
   -.906E+02 0.673E+00 -.729E+02   0.998E+02 -.877E+00 0.798E+02   -.809E+01 0.219E+00 -.604E+01   -.158E-01 -.291E-02 -.552E-02
   -.189E+02 0.570E+01 -.954E+02   0.201E+02 -.502E+01 0.103E+03   -.108E+01 -.663E+00 -.676E+01   -.866E-02 0.258E-03 -.351E-02
   -.205E+02 -.651E+01 -.852E+02   0.213E+02 0.575E+01 0.924E+02   -.719E+00 0.680E+00 -.631E+01   -.599E-02 0.564E-02 -.417E-03
   -.757E+02 -.186E+03 -.999E+01   0.110E+03 0.228E+03 0.172E+02   -.297E+02 -.366E+02 -.628E+01   -.256E-02 0.246E-02 0.363E-02
   0.211E+02 0.304E+02 0.109E+03   -.213E+02 -.291E+02 -.117E+03   0.246E+00 -.112E+01 0.696E+01   0.140E-01 -.947E-02 0.535E-02
   0.277E+02 -.606E+02 0.123E+03   -.267E+02 0.626E+02 -.131E+03   -.864E+00 -.177E+01 0.718E+01   0.147E-01 0.864E-02 0.267E-02
   -.507E+02 -.499E+01 0.738E+02   0.602E+02 0.546E+01 -.789E+02   -.830E+01 -.436E+00 0.440E+01   -.622E-02 0.915E-02 -.173E-02
   -.416E+01 0.239E+02 0.105E+03   0.487E+01 -.247E+02 -.112E+03   -.623E+00 0.761E+00 0.651E+01   -.699E-02 -.150E-01 -.130E-02
   -.102E+02 -.206E+02 0.101E+03   0.114E+02 0.212E+02 -.108E+03   -.111E+01 -.541E+00 0.640E+01   -.717E-02 0.104E-01 -.368E-02
   -.279E+03 0.314E+02 0.178E+03   0.298E+03 -.331E+02 -.191E+03   -.164E+02 0.151E+01 0.109E+02   0.125E-02 -.110E-01 -.683E-02
   -.281E+02 0.200E+02 0.103E+03   0.288E+02 -.190E+02 -.110E+03   -.656E+00 -.852E+00 0.614E+01   -.550E-03 -.514E-02 0.351E-02
   -.424E+02 -.938E+02 0.117E+03   0.421E+02 0.977E+02 -.124E+03   0.268E+00 -.343E+01 0.577E+01   -.511E-02 0.145E-01 0.874E-02
   0.258E+01 -.487E+02 0.178E+03   -.180E+01 0.500E+02 -.188E+03   -.672E+00 -.101E+01 0.864E+01   0.282E-03 0.125E-01 -.536E-02
   -.147E+02 0.402E+02 0.164E+03   0.166E+02 -.403E+02 -.172E+03   -.166E+01 -.959E-01 0.683E+01   0.841E-02 -.235E-01 -.140E-01
   0.143E+02 0.335E+01 0.991E+02   -.146E+02 -.326E+01 -.105E+03   0.227E+00 -.695E-01 0.492E+01   0.120E-01 -.581E-02 -.189E-02
   0.348E+02 -.203E+02 0.128E+03   -.371E+02 0.202E+02 -.136E+03   0.194E+01 0.735E-01 0.720E+01   -.557E-02 0.650E-02 -.111E-02
   0.355E+02 0.173E+02 0.106E+03   -.377E+02 -.169E+02 -.112E+03   0.198E+01 -.366E+00 0.541E+01   -.933E-02 -.672E-02 -.539E-02
   0.295E+01 0.441E+01 0.103E+03   -.352E+01 -.470E+01 -.110E+03   0.509E+00 0.250E+00 0.596E+01   -.856E-02 0.386E-02 -.551E-02
   -.148E+02 -.320E+02 0.157E+03   0.135E+02 0.332E+02 -.165E+03   0.118E+01 -.100E+01 0.737E+01   0.517E-03 0.954E-02 0.189E-02
   0.625E+01 0.259E+02 0.132E+03   -.896E+01 -.261E+02 -.138E+03   0.247E+01 0.141E+00 0.563E+01   -.444E-02 -.459E-02 -.901E-03
   -.118E+02 -.235E+01 0.111E+03   0.118E+02 0.281E+01 -.118E+03   -.614E-01 -.371E+00 0.653E+01   0.527E-02 0.202E-02 -.297E-02
   -.150E+02 -.842E+01 -.132E+03   0.157E+02 0.881E+01 0.147E+03   -.509E+00 -.278E+00 -.130E+02   0.740E-02 -.335E-02 -.803E-02
   0.377E+01 0.765E+01 -.729E+02   -.334E+01 -.718E+01 0.776E+02   -.431E+00 -.454E+00 -.399E+01   0.182E-01 -.175E-01 -.113E-02
   0.118E+02 0.455E+01 -.871E+02   -.119E+02 -.582E+01 0.932E+02   0.419E-01 0.108E+01 -.524E+01   0.948E-02 0.337E-02 -.439E-02
   0.249E+02 -.760E+01 -.908E+02   -.260E+02 0.793E+01 0.989E+02   0.992E+00 -.296E+00 -.697E+01   -.145E-01 0.819E-03 0.280E-02
   -.265E+00 0.738E+01 -.904E+02   0.273E+00 -.702E+01 0.971E+02   0.329E-01 -.333E+00 -.586E+01   -.160E-01 -.119E-01 0.367E-02
   -.121E+02 -.768E+01 -.988E+02   0.132E+02 0.783E+01 0.106E+03   -.103E+01 -.177E-01 -.651E+01   -.102E-02 0.630E-02 0.567E-02
   0.163E+01 -.133E+02 -.616E+02   -.204E+01 0.145E+02 0.664E+02   0.418E+00 -.109E+01 -.413E+01   -.715E-02 -.326E-02 0.584E-03
   -.556E+01 0.122E+02 -.993E+02   0.557E+01 -.129E+02 0.107E+03   0.147E-02 0.682E+00 -.645E+01   -.844E-03 0.438E-02 0.388E-02
   -.687E+00 -.128E+02 -.116E+03   0.400E-01 0.141E+02 0.125E+03   0.576E+00 -.124E+01 -.788E+01   -.737E-02 0.749E-02 0.425E-02
   0.463E+02 -.743E+01 -.168E+03   -.481E+02 0.697E+01 0.178E+03   0.163E+01 0.364E+00 -.802E+01   0.833E-02 0.201E-01 -.257E-02
   0.321E+02 0.187E+02 -.155E+03   -.335E+02 -.180E+02 0.164E+03   0.119E+01 -.579E+00 -.737E+01   0.958E-02 -.172E-01 -.138E-02
   0.197E+02 -.322E+02 -.125E+03   -.195E+02 0.346E+02 0.133E+03   -.126E+00 -.203E+01 -.699E+01   0.158E-01 -.643E-02 -.234E-02
   0.352E+01 -.906E+01 -.102E+03   -.424E+01 0.875E+01 0.108E+03   0.615E+00 0.284E+00 -.520E+01   -.776E-02 0.899E-02 0.923E-02
   0.130E+01 0.499E+01 -.118E+03   -.158E+01 -.443E+01 0.126E+03   0.247E+00 -.514E+00 -.698E+01   -.113E-01 -.586E-02 0.654E-02
   -.294E+01 0.107E+01 -.103E+03   0.321E+01 -.101E+01 0.110E+03   -.328E+00 -.111E-01 -.603E+01   -.226E-02 -.608E-02 0.612E-02
   -.280E+02 0.180E+02 -.168E+03   0.272E+02 -.205E+02 0.177E+03   0.712E+00 0.221E+01 -.708E+01   0.118E-02 0.569E-02 0.376E-02
   -.287E+02 -.700E+01 -.131E+03   0.292E+02 0.976E+01 0.137E+03   -.309E+00 -.249E+01 -.571E+01   -.193E-02 -.744E-02 -.808E-03
   -.144E+02 -.398E+02 -.107E+03   0.141E+02 0.427E+02 0.114E+03   0.274E+00 -.264E+01 -.591E+01   -.119E-02 0.305E-02 0.321E-03
   0.480E+01 0.221E+02 0.136E+03   -.511E+01 -.237E+02 -.151E+03   0.255E+00 0.143E+01 0.129E+02   0.808E-02 0.534E-02 -.484E-02
   0.966E+01 -.494E+01 0.682E+02   -.108E+02 0.542E+01 -.733E+02   0.105E+01 -.418E+00 0.447E+01   0.117E-01 -.149E-01 -.106E-02
   0.453E+01 -.220E+02 0.958E+02   -.446E+01 0.232E+02 -.104E+03   -.522E-01 -.114E+01 0.716E+01   0.714E-02 0.522E-02 0.609E-02
   -.702E+01 -.115E+02 0.887E+02   0.833E+01 0.115E+02 -.948E+02   -.109E+01 0.819E-02 0.539E+01   0.414E-02 0.138E-01 -.389E-02
   0.156E+02 0.145E+02 0.116E+03   -.171E+02 -.151E+02 -.125E+03   0.125E+01 0.562E+00 0.774E+01   0.599E-03 -.184E-01 -.672E-02
   -.641E-01 0.120E+01 0.980E+02   0.405E+00 -.117E+01 -.105E+03   -.249E+00 -.480E-01 0.637E+01   0.119E-02 0.373E-02 -.787E-02
   -.464E+01 -.121E+02 0.729E+02   0.407E+01 0.125E+02 -.777E+02   0.426E+00 -.436E+00 0.405E+01   -.714E-02 0.172E-01 0.480E-02
   -.111E+02 0.684E+01 0.107E+03   0.118E+02 -.698E+01 -.115E+03   -.590E+00 0.124E+00 0.695E+01   -.136E-01 -.115E-01 0.442E-02
   -.842E+01 0.118E+02 0.934E+02   0.829E+01 -.129E+02 -.100E+03   0.169E+00 0.995E+00 0.590E+01   -.928E-02 -.473E-02 -.225E-02
 -----------------------------------------------------------------------------------------------
   0.285E+02 -.284E+02 -.753E+00   -.608E-12 -.103E-12 -.138E-11   -.108E+02 0.119E+02 0.767E-01   -.203E-01 -.130E-01 -.542E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02677      5.48899      2.37133        -0.041207      0.071717      0.008139
      0.01533      9.20069      2.42376        -0.016206      0.029861     -0.073063
      4.01693      1.91379      2.34530         0.119301     -0.044015     -0.085203
      3.80220      5.66836      2.39218        -0.094506      0.027374     -0.007789
      3.81961      9.45565      2.39058        -0.165486     -0.118461      0.022640
      7.72537      1.89889      2.39904        -0.094762     -0.080162      0.000802
      7.58802      5.65009      2.40016         0.099698      0.042128      0.036837
      7.58836      9.44581      2.39074         0.077805      0.050254     -0.046319
     11.28042      0.04583      9.30774        -0.042283     -0.179060     -0.012114
     11.28739      3.60047      0.05136        -0.003740      0.020177      0.096138
      0.00900      7.46728     -0.01276        -0.030811      0.107689     -0.023175
      3.76781      0.00309     -0.01745         0.035238      0.008761     -0.002678
      3.74627      3.78264      9.55794         0.012185     -0.020007     -0.031632
      3.80573      7.55823      0.01302         0.005343     -0.004247     -0.041475
      7.51474      0.01548      0.01221         0.143043     -0.083015     -0.030877
      7.55371      3.78387     -0.01065         0.044457     -0.054955      0.004539
      7.57086      7.55484      0.01681         0.012110      0.100554     -0.003326
      1.96173     11.24787      7.15870        -0.087800      0.031973      0.061003
      1.83612      3.86872      7.23724         0.008141      0.014914     -0.010142
      1.91721      7.55397      7.21566        -0.073022      0.035361     -0.015813
      5.66467      0.01235      7.14033        -0.022409     -0.079169     -0.014492
      5.64422      3.79696      7.20380         0.071142      0.102923     -0.063152
      5.68540      7.55585      7.18677         0.034395     -0.053224     -0.023246
      9.34139      0.06374      7.12176         0.008173     -0.030858     -0.035232
      9.44196      3.77797      7.18085        -0.151219      0.111794     -0.194556
      9.44030      7.56957      7.17892         0.010296     -0.043479     -0.061718
      1.84641      1.92796      5.03154        -0.020081     -0.012044      0.070327
      1.91524      5.68119      4.76356        -0.043401      0.031742      0.024244
      1.91547      9.41776      4.77385         0.006026      0.065118     -0.003016
      5.76290      1.92114      4.79375         0.137199     -0.039448     -0.062578
      5.68869      5.66716      4.77797         0.066727      0.043364      0.078524
      5.69009      9.43002      4.77533         0.041656     -0.005829      0.114932
      9.61772      1.92129      4.71292        -0.091982      0.078046      0.127462
      9.48123      5.67663      4.78655        -0.075703     -0.163823      0.119663
      9.46515      9.46297      4.81129        -0.065037      0.008938     -0.052669
     11.26561      1.79979      0.09329         0.017892      0.162817     -0.039261
      0.01348      5.71054      0.35390        -0.044159     -0.040709     -0.009711
      0.02145      9.65218      0.63539        -0.064832      0.014640      0.103944
      3.79198      1.88923      0.35343        -0.010575      0.099859      0.077090
      3.76912      5.68546      0.41438         0.049674     -0.153020     -0.022661
      3.80411      9.44634      0.42382         0.064767      0.038719     -0.029402
      7.59786      1.89728      0.40486        -0.025900      0.075606     -0.011057
      7.57135      5.68184      0.42316        -0.030900     -0.057596      0.006308
      7.53462      9.44692      0.41802        -0.023556     -0.078488      0.002289
      0.52670      0.52270      2.24359         0.213774      0.263807      0.158219
      0.05559      3.78755      1.89111        -0.004621     -0.090775     -0.000268
      0.00209      7.50052      1.99464         0.015450     -0.036194      0.097090
      3.73528      0.03081      1.95513         0.042267      0.001291      0.096910
      3.70736      3.76834      1.96475         0.033424     -0.095728      0.043491
      3.81001      7.56046      1.99218        -0.062193      0.050613      0.027003
      7.53538      0.01019      1.96238         0.020652      0.026383      0.067837
      7.61854      3.78418      1.98638        -0.108606     -0.003061     -0.022449
      7.59885      7.56479      2.00024        -0.050097     -0.022701     -0.010029
      0.09893      1.91559      4.64798         0.026558      0.060019      0.029266
      0.02801      5.59577      4.37257         0.015991      0.086803      0.016244
      0.02217      9.41853      4.41729         0.013966      0.041839     -0.080828
      3.54157      1.90217      4.11346         0.020658      0.047701      0.052316
      3.79577      5.69382      4.36060        -0.019512     -0.006502     -0.014194
      3.79861      9.39917      4.36029        -0.009278      0.030554     -0.012515
      7.51678      1.90662      4.43131        -0.117169      0.041246     -0.019010
      7.56115      5.69217      4.38308        -0.018024     -0.083206     -0.109538
      7.56485      9.41984      4.36639         0.001382      0.025959     -0.020046
      1.32299      1.40768      2.44295        -0.166197     -0.290254     -0.073367
      1.90871      5.66971      2.80561         0.078258      0.019055      0.022201
      1.89462      9.46537      2.81110        -0.008204      0.025287     -0.007715
      5.72062      1.92897      2.78267        -0.019972     -0.034186      0.002543
      5.68062      5.62385      2.79586        -0.007718      0.034770     -0.055242
      5.68229      9.47169      2.79587        -0.063233      0.027877     -0.050393
      9.42281      1.80940      2.88392         0.161265      0.056442     -0.078810
      9.46093      5.64812      2.80806        -0.056312      0.010007     -0.022583
      9.47614      9.53592      2.80233         0.052921     -0.027116     -0.008987
      1.94624     -0.02627      5.22375         0.006300      0.183056     -0.099472
      1.95294      3.82717      5.25880        -0.003084     -0.198346      0.003156
      1.90060      7.54482      5.20231        -0.011346      0.007899      0.018949
      5.60705      0.01794      5.17136        -0.010137     -0.049287      0.006620
      5.60491      3.78697      5.19252        -0.015842     -0.033881     -0.055355
      5.66608      7.55261      5.20519         0.002048      0.002181     -0.069189
      9.42199      0.02251      5.18262         0.062094      0.028609     -0.064984
      9.40687      3.78541      5.19973         0.113560      0.009597     -0.044727
      9.47331      7.55618      5.18677         0.002410      0.028895      0.040843
      1.91740      1.88935      6.86058         0.096179      0.074478     -0.088542
      1.90373      5.70454      6.80460        -0.048101     -0.078612      0.065266
      1.93289      9.41180      6.76998        -0.018384     -0.024765      0.063143
      5.63342      1.90537      6.74371         0.026308     -0.018571      0.055899
      5.66908      5.66890      6.77028         0.029983     -0.033875     -0.031595
      5.72038      9.43552      6.75416        -0.064079      0.142587      0.002770
      9.42321      1.90463      6.81195         0.065382     -0.040237     -0.024872
      9.45240      5.68479      6.76756         0.008271      0.057598     -0.018346
      9.38825      9.44622      6.74503         0.013674     -0.105521      0.031416
      1.90884     -0.02949      9.10727         0.050524     -0.027175      0.109882
      1.87053      3.78308      9.17863         0.004656      0.025599      0.028069
      1.90356      7.62397      9.18008        -0.011214     -0.014995      0.041426
      5.65854      0.00400      9.14545        -0.024346      0.032771     -0.010667
      5.66002      3.80427      9.17969        -0.012789     -0.034080      0.041225
      5.68559      7.55823      9.17230        -0.119010      0.036410      0.034106
      9.39353     11.25723      9.09914        -0.013847      0.055857      0.027347
      9.42869      3.82863      9.15809         0.073622     -0.094469      0.052567
      9.45906      7.64722      9.18299        -0.072952     -0.080107     -0.040538
     -0.00241     11.26346      7.48152        -0.012508      0.002212      0.026032
     -0.00675      3.79788      7.54593         0.120581     -0.011338      0.041805
      0.01217      7.59006      7.61630         0.013453     -0.062460     -0.062480
      3.79919     11.29563      7.55873         0.051462     -0.004252      0.042195
      3.77172      3.79480      7.61425        -0.009223      0.052686      0.001399
      3.79787      7.55998      7.61086         0.055317     -0.021935     -0.004490
      7.51443      0.04907      7.56140        -0.084056     -0.028108     -0.072670
      7.53448      3.78185      7.60275        -0.043562     -0.012522      0.004653
      7.56580      7.51921      7.61239         0.047534      0.041455     -0.026508
 -----------------------------------------------------------------------------------
    total drift:                               -0.086230      0.005368     -0.175987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.21906960 eV

  energy  without entropy=    -1176.21906960  energy(sigma->0) =    -1176.21906960
 
 d Force = 0.1110931E-01[-0.415E-02, 0.264E-01]  d Energy = 0.1090150E-01 0.208E-03
 d Force =-0.3862021E+01[-0.399E+01,-0.373E+01]  d Ewald  =-0.3861992E+01-0.292E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7880: real time    2.7993


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0590
    FEWALD:  cpu time    0.0040: real time    0.0047

 real space projection operators:
  total allocation   :      26274.17 KBytes
  max/ min on nodes  :       2199.08       2183.89

    ORTHCH:  cpu time    0.3448: real time    0.3488
     LOOP+:  cpu time  556.5958: real time  565.4620


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3222
    SETDIJ:  cpu time    2.4243: real time    2.4422
     EDDAV:  cpu time   57.1279: real time   58.2363
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1172: real time    0.1172
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   59.9916: real time   61.1202

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6157004E-01  (-0.3979162E+00)
 number of electron     852.0000005 magnetization      -0.0000000
 augmentation part      163.9806216 magnetization       0.0006742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.16589553
  -exchange      EXHF   =      2658.05341816
  -V(xc)+E(xc)   XCENC  =      3214.50178037
  PAW double counting   =    104497.21101416  -103536.54671386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.18728857
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.15750534 eV

  energy without entropy =    -1176.15750534  energy(sigma->0) =    -1176.15750534
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3171
    SETDIJ:  cpu time    2.4352: real time    2.4390
     EDDAV:  cpu time   58.4353: real time   59.0807
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1235
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3121: real time   61.9624

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.7094846E-01  (-0.3225258E-01)
 number of electron     852.0000004 magnetization      -0.0000001
 augmentation part      163.9798802 magnetization       0.0006905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.24309755
  -exchange      EXHF   =      2658.10063198
  -V(xc)+E(xc)   XCENC  =      3214.50784914
  PAW double counting   =    104500.29820096  -103539.63730568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.23091257
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.22845379 eV

  energy without entropy =    -1176.22845379  energy(sigma->0) =    -1176.22845379
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3229
    SETDIJ:  cpu time    2.4316: real time    2.4319
     EDDAV:  cpu time   59.4675: real time   59.9028
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1224
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3453: real time   62.7823

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4079688E-02  (-0.2863872E-02)
 number of electron     852.0000003 magnetization      -0.0000000
 augmentation part      163.9792116 magnetization       0.0006723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.43635841
  -exchange      EXHF   =      2658.11888755
  -V(xc)+E(xc)   XCENC  =      3214.51651273
  PAW double counting   =    104502.63838669  -103541.97446869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.07167329
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23253348 eV

  energy without entropy =    -1176.23253348  energy(sigma->0) =    -1176.23253348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3227
    SETDIJ:  cpu time    2.4155: real time    2.4482
     EDDAV:  cpu time   58.4364: real time   59.1090
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1206
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.2930: real time   62.0028

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.2733150E-03  (-0.1896741E-03)
 number of electron     852.0000003 magnetization      -0.0000000
 augmentation part      163.9783892 magnetization       0.0006522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.52431847
  -exchange      EXHF   =      2658.10953844
  -V(xc)+E(xc)   XCENC  =      3214.51949457
  PAW double counting   =    104503.84323296  -103543.17456499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.98182262
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23226017 eV

  energy without entropy =    -1176.23226017  energy(sigma->0) =    -1176.23226017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3184
    SETDIJ:  cpu time    2.4363: real time    2.4369
     EDDAV:  cpu time   59.2717: real time   59.7055
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1188
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1470: real time   62.5818

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.7273858E-04  (-0.4086760E-04)
 number of electron     852.0000003 magnetization      -0.0000000
 augmentation part      163.9782312 magnetization       0.0006629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.55529195
  -exchange      EXHF   =      2658.10488562
  -V(xc)+E(xc)   XCENC  =      3214.52002885
  PAW double counting   =    104504.58175860  -103543.90604265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.95370585
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23218743 eV

  energy without entropy =    -1176.23218743  energy(sigma->0) =    -1176.23218743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3197: real time    0.3208
    SETDIJ:  cpu time    2.4461: real time    2.4624
     EDDAV:  cpu time   58.7511: real time   59.4557
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1233: real time    0.1233
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6424: real time   62.3644

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.8123170E-05  (-0.1049420E-04)
 number of electron     852.0000002 magnetization      -0.0000000
 augmentation part      163.9782535 magnetization       0.0006483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.56368448
  -exchange      EXHF   =      2658.10419131
  -V(xc)+E(xc)   XCENC  =      3214.52002387
  PAW double counting   =    104505.05951694  -103544.37924930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.94915759
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23217931 eV

  energy without entropy =    -1176.23217931  energy(sigma->0) =    -1176.23217931
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3194
    SETDIJ:  cpu time    2.4306: real time    2.4321
     EDDAV:  cpu time   57.3842: real time   57.9219
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.1343: real time   60.6743

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.3568130E-06  (-0.2770913E-05)
 number of electron     852.0000002 magnetization      -0.0000000
 augmentation part      163.9782535 magnetization       0.0006483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57908.84094294
  -Hartree energ DENC   =    -26093.56926642
  -exchange      EXHF   =      2658.10457898
  -V(xc)+E(xc)   XCENC  =      3214.52012548
  PAW double counting   =    104505.33123883  -103544.64844369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.94659278
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23217966 eV

  energy without entropy =    -1176.23217966  energy(sigma->0) =    -1176.23217966
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0744       2 -72.0700       3 -72.0992       4 -72.4978       5 -72.5421
       6 -72.1045       7 -72.4358       8 -72.4689       9 -72.0198      10 -72.0469
      11 -72.3759      12 -72.4974      13 -72.4512      14 -72.4752      15 -72.4556
      16 -72.4219      17 -72.4486      18 -72.4458      19 -72.3791      20 -72.4635
      21 -72.4745      22 -72.4708      23 -72.5025      24 -72.3505      25 -72.3307
      26 -72.4674      27 -72.0282      28 -72.4370      29 -72.4734      30 -72.4205
      31 -72.4525      32 -72.4989      33 -72.0605      34 -72.3878      35 -72.4210
      36 -63.8705      37 -64.0790      38 -64.0932      39 -64.1403      40 -64.1712
      41 -64.1886      42 -64.0937      43 -64.1178      44 -64.1046      45 -68.9558
      46 -63.8947      47 -64.6384      48 -64.2303      49 -64.1765      50 -64.1720
      51 -64.1242      52 -64.1052      53 -64.1148      54 -63.9038      55 -64.0818
      56 -64.1305      57 -64.1626      58 -64.1368      59 -64.1838      60 -64.1429
      61 -64.0740      62 -64.1545      63 -68.9621      64 -64.1417      65 -64.1862
      66 -64.6736      67 -64.1513      68 -64.2116      69 -63.9177      70 -64.0792
      71 -64.1285      72 -64.1911      73 -64.1478      74 -64.1363      75 -64.1719
      76 -64.1605      77 -64.1541      78 -64.1163      79 -63.9543      80 -64.0757
      81 -64.4116      82 -64.2357      83 -64.3226      84 -64.2102      85 -64.1441
      86 -64.1835      87 -63.9605      88 -64.0035      89 -64.1160      90 -64.1995
      91 -64.1338      92 -64.1766      93 -64.1581      94 -64.1041      95 -64.1437
      96 -64.1234      97 -64.0277      98 -64.1216      99 -64.4092     100 -63.9934
     101 -64.1774     102 -64.3273     103 -64.1162     104 -64.1890     105 -64.2517
     106 -64.0612     107 -64.1569
 
 
 
 E-fermi :   2.4004     XC(G=0):  -8.7401     alpha+bet :-12.3988

 Fermi energy:         2.4003961559

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5059      1.00000
      2     -58.4716      1.00000
      3     -58.4674      1.00000
      4     -58.4642      1.00000
      5     -58.4570      1.00000
      6     -58.4490      1.00000
      7     -58.4428      1.00000
      8     -58.4401      1.00000
      9     -58.4363      1.00000
     10     -58.4359      1.00000
     11     -58.4293      1.00000
     12     -58.4274      1.00000
     13     -58.4236      1.00000
     14     -58.4167      1.00000
     15     -58.4133      1.00000
     16     -58.4107      1.00000
     17     -58.4065      1.00000
     18     -58.4028      1.00000
     19     -58.4001      1.00000
     20     -58.3939      1.00000
     21     -58.3850      1.00000
     22     -58.3774      1.00000
     23     -58.3592      1.00000
     24     -58.3534      1.00000
     25     -58.3457      1.00000
     26     -58.3279      1.00000
     27     -58.2890      1.00000
     28     -58.1472      1.00000
     29     -58.1179      1.00000
     30     -58.1040      1.00000
     31     -58.0767      1.00000
     32     -58.0680      1.00000
     33     -58.0570      1.00000
     34     -58.0434      1.00000
     35     -58.0287      1.00000
     36     -33.3172      1.00000
     37     -33.2882      1.00000
     38     -33.2789      1.00000
     39     -33.2656      1.00000
     40     -33.2549      1.00000
     41     -33.2488      1.00000
     42     -33.2360      1.00000
     43     -33.2241      1.00000
     44     -33.2159      1.00000
     45     -33.2080      1.00000
     46     -33.2032      1.00000
     47     -33.1983      1.00000
     48     -33.1950      1.00000
     49     -33.1886      1.00000
     50     -33.1822      1.00000
     51     -33.1699      1.00000
     52     -33.1649      1.00000
     53     -33.1553      1.00000
     54     -33.1484      1.00000
     55     -33.1375      1.00000
     56     -33.1301      1.00000
     57     -33.1247      1.00000
     58     -33.1184      1.00000
     59     -33.1150      1.00000
     60     -33.1115      1.00000
     61     -33.1063      1.00000
     62     -33.0984      1.00000
     63     -33.0889      1.00000
     64     -33.0877      1.00000
     65     -33.0861      1.00000
     66     -33.0795      1.00000
     67     -33.0698      1.00000
     68     -33.0671      1.00000
     69     -33.0661      1.00000
     70     -33.0618      1.00000
     71     -33.0571      1.00000
     72     -33.0482      1.00000
     73     -33.0454      1.00000
     74     -33.0441      1.00000
     75     -33.0399      1.00000
     76     -33.0391      1.00000
     77     -33.0361      1.00000
     78     -33.0294      1.00000
     79     -33.0271      1.00000
     80     -33.0242      1.00000
     81     -33.0210      1.00000
     82     -33.0179      1.00000
     83     -33.0087      1.00000
     84     -33.0070      1.00000
     85     -33.0039      1.00000
     86     -32.9994      1.00000
     87     -32.9978      1.00000
     88     -32.9906      1.00000
     89     -32.9871      1.00000
     90     -32.9839      1.00000
     91     -32.9782      1.00000
     92     -32.9684      1.00000
     93     -32.9640      1.00000
     94     -32.9567      1.00000
     95     -32.9526      1.00000
     96     -32.9509      1.00000
     97     -32.9449      1.00000
     98     -32.9393      1.00000
     99     -32.9349      1.00000
    100     -32.9312      1.00000
    101     -32.9249      1.00000
    102     -32.9186      1.00000
    103     -32.9156      1.00000
    104     -32.9115      1.00000
    105     -32.9045      1.00000
    106     -32.8998      1.00000
    107     -32.8985      1.00000
    108     -32.8938      1.00000
    109     -32.8926      1.00000
    110     -32.8857      1.00000
    111     -32.8774      1.00000
    112     -32.8747      1.00000
    113     -32.8726      1.00000
    114     -32.8695      1.00000
    115     -32.8603      1.00000
    116     -32.8552      1.00000
    117     -32.8524      1.00000
    118     -32.8478      1.00000
    119     -32.8367      1.00000
    120     -32.8045      1.00000
    121     -32.7943      1.00000
    122     -32.7894      1.00000
    123     -32.7651      1.00000
    124     -32.7558      1.00000
    125     -32.7261      1.00000
    126     -32.7076      1.00000
    127     -32.7046      1.00000
    128     -32.7024      1.00000
    129     -32.6881      1.00000
    130     -32.6806      1.00000
    131     -32.6785      1.00000
    132     -32.6703      1.00000
    133     -32.6594      1.00000
    134     -32.6574      1.00000
    135     -32.6464      1.00000
    136     -32.6274      1.00000
    137     -32.6188      1.00000
    138     -32.6033      1.00000
    139     -32.5790      1.00000
    140     -32.5590      1.00000
    141     -26.6590      1.00000
    142     -17.1700      1.00000
    143     -16.8104      1.00000
    144     -16.7989      1.00000
    145     -16.7698      1.00000
    146     -16.7037      1.00000
    147     -16.5836      1.00000
    148     -16.5727      1.00000
    149     -16.5215      1.00000
    150     -16.5005      1.00000
    151     -16.4645      1.00000
    152     -16.4218      1.00000
    153     -16.2813      1.00000
    154     -16.2353      1.00000
    155     -16.2176      1.00000
    156     -16.1250      1.00000
    157     -16.0984      1.00000
    158     -16.0472      1.00000
    159     -15.9792      1.00000
    160     -15.9682      1.00000
    161     -15.9609      1.00000
    162     -15.9571      1.00000
    163     -15.9486      1.00000
    164     -15.9434      1.00000
    165     -15.9122      1.00000
    166     -15.9079      1.00000
    167     -15.8952      1.00000
    168     -15.8843      1.00000
    169     -15.8790      1.00000
    170     -15.8661      1.00000
    171     -15.8535      1.00000
    172     -15.8482      1.00000
    173     -15.8424      1.00000
    174     -15.8275      1.00000
    175     -15.8126      1.00000
    176     -15.8094      1.00000
    177     -15.7783      1.00000
    178     -15.7550      1.00000
    179     -15.6949      1.00000
    180     -15.6670      1.00000
    181     -15.6619      1.00000
    182     -15.6486      1.00000
    183     -15.6391      1.00000
    184     -15.6337      1.00000
    185     -15.6225      1.00000
    186     -15.6039      1.00000
    187     -15.5790      1.00000
    188     -15.5640      1.00000
    189     -15.5577      1.00000
    190     -15.5449      1.00000
    191     -15.5313      1.00000
    192     -15.5232      1.00000
    193     -15.5118      1.00000
    194     -15.4971      1.00000
    195     -15.4831      1.00000
    196     -15.4756      1.00000
    197     -15.4685      1.00000
    198     -15.4575      1.00000
    199     -15.4454      1.00000
    200     -15.4320      1.00000
    201     -15.4197      1.00000
    202     -15.4091      1.00000
    203     -15.4008      1.00000
    204     -15.3734      1.00000
    205     -15.3481      1.00000
    206     -15.3266      1.00000
    207     -15.2875      1.00000
    208     -15.1713      1.00000
    209     -15.1208      1.00000
    210     -15.0885      1.00000
    211     -15.0574      1.00000
    212     -13.3143      1.00000
    213      -6.5200      1.00000
    214      -6.1566      1.00000
    215      -4.3621      1.00000
    216      -3.0475      1.00000
    217      -3.0232      1.00000
    218      -3.0134      1.00000
    219      -2.9848      1.00000
    220      -2.9823      1.00000
    221      -2.9685      1.00000
    222      -2.9652      1.00000
    223      -2.9533      1.00000
    224      -2.9244      1.00000
    225      -2.9036      1.00000
    226      -2.9006      1.00000
    227      -2.8888      1.00000
    228      -2.8541      1.00000
    229      -2.8472      1.00000
    230      -2.8374      1.00000
    231      -2.7979      1.00000
    232      -2.7679      1.00000
    233      -2.7458      1.00000
    234      -2.7309      1.00000
    235      -2.6382      1.00000
    236      -2.5096      1.00000
    237      -2.4933      1.00000
    238      -2.4255      1.00000
    239      -2.3785      1.00000
    240      -2.3696      1.00000
    241      -2.3218      1.00000
    242      -2.3196      1.00000
    243      -2.2653      1.00000
    244      -2.1738      1.00000
    245      -2.1553      1.00000
    246      -2.1277      1.00000
    247      -2.0935      1.00000
    248      -1.9942      1.00000
    249      -1.9819      1.00000
    250      -1.9800      1.00000
    251      -1.9401      1.00000
    252      -1.9324      1.00000
    253      -1.9268      1.00000
    254      -1.9194      1.00000
    255      -1.9100      1.00000
    256      -1.9064      1.00000
    257      -1.8874      1.00000
    258      -1.8834      1.00000
    259      -1.8697      1.00000
    260      -1.8572      1.00000
    261      -1.8338      1.00000
    262      -1.8122      1.00000
    263      -1.7896      1.00000
    264      -1.7731      1.00000
    265      -1.7603      1.00000
    266      -1.7377      1.00000
    267      -1.7199      1.00000
    268      -1.7074      1.00000
    269      -1.6972      1.00000
    270      -1.6608      1.00000
    271      -1.6520      1.00000
    272      -1.6459      1.00000
    273      -1.6309      1.00000
    274      -1.6096      1.00000
    275      -1.5930      1.00000
    276      -1.5735      1.00000
    277      -1.5598      1.00000
    278      -1.4596      1.00000
    279      -1.4349      1.00000
    280      -1.4133      1.00000
    281      -1.4001      1.00000
    282      -1.3656      1.00000
    283      -1.3556      1.00000
    284      -1.3225      1.00000
    285      -1.3017      1.00000
    286      -1.2913      1.00000
    287      -1.2694      1.00000
    288      -1.2580      1.00000
    289      -1.2383      1.00000
    290      -1.2202      1.00000
    291      -1.2172      1.00000
    292      -1.2128      1.00000
    293      -1.1893      1.00000
    294      -1.1668      1.00000
    295      -1.1534      1.00000
    296      -1.1490      1.00000
    297      -1.1325      1.00000
    298      -1.1261      1.00000
    299      -1.1186      1.00000
    300      -1.0993      1.00000
    301      -1.0831      1.00000
    302      -1.0733      1.00000
    303      -1.0597      1.00000
    304      -1.0513      1.00000
    305      -1.0405      1.00000
    306      -1.0189      1.00000
    307      -1.0153      1.00000
    308      -0.9859      1.00000
    309      -0.9722      1.00000
    310      -0.9655      1.00000
    311      -0.9513      1.00000
    312      -0.9470      1.00000
    313      -0.9370      1.00000
    314      -0.9135      1.00000
    315      -0.9062      1.00000
    316      -0.8925      1.00000
    317      -0.8482      1.00000
    318      -0.8129      1.00000
    319      -0.7921      1.00000
    320      -0.7598      1.00000
    321      -0.7192      1.00000
    322      -0.7125      1.00000
    323      -0.6257      1.00000
    324      -0.5940      1.00000
    325      -0.5600      1.00000
    326      -0.5182      1.00000
    327      -0.4942      1.00000
    328      -0.3364      1.00000
    329      -0.2780      1.00000
    330      -0.2299      1.00000
    331      -0.2231      1.00000
    332      -0.2023      1.00000
    333      -0.1690      1.00000
    334      -0.1476      1.00000
    335      -0.1283      1.00000
    336      -0.1083      1.00000
    337      -0.1037      1.00000
    338      -0.0835      1.00000
    339      -0.0697      1.00000
    340      -0.0490      1.00000
    341      -0.0398      1.00000
    342      -0.0364      1.00000
    343      -0.0214      1.00000
    344      -0.0131      1.00000
    345       0.0547      1.00000
    346       0.0752      1.00000
    347       0.1140      1.00000
    348       0.1342      1.00000
    349       0.1658      1.00000
    350       0.2944      1.00000
    351       0.3392      1.00000
    352       0.3621      1.00000
    353       0.3808      1.00000
    354       0.3991      1.00000
    355       0.4104      1.00000
    356       0.4476      1.00000
    357       0.4623      1.00000
    358       0.4856      1.00000
    359       0.4931      1.00000
    360       0.5316      1.00000
    361       0.5543      1.00000
    362       0.5602      1.00000
    363       0.5997      1.00000
    364       0.6209      1.00000
    365       0.6526      1.00000
    366       0.6690      1.00000
    367       0.6872      1.00000
    368       0.7130      1.00000
    369       0.7238      1.00000
    370       0.7504      1.00000
    371       0.7770      1.00000
    372       0.7981      1.00000
    373       0.8387      1.00000
    374       0.8464      1.00000
    375       0.9289      1.00000
    376       0.9307      1.00000
    377       0.9926      1.00000
    378       1.0339      1.00000
    379       1.0696      1.00000
    380       1.0788      1.00000
    381       1.0825      1.00000
    382       1.1315      1.00000
    383       1.1648      1.00000
    384       1.1838      1.00000
    385       1.1991      1.00000
    386       1.2200      1.00000
    387       1.2438      1.00000
    388       1.2655      1.00000
    389       1.2926      1.00000
    390       1.3004      1.00000
    391       1.3063      1.00000
    392       1.3266      1.00000
    393       1.3642      1.00000
    394       1.3698      1.00000
    395       1.3730      1.00000
    396       1.3902      1.00000
    397       1.3955      1.00000
    398       1.3992      1.00000
    399       1.4159      1.00000
    400       1.4192      1.00000
    401       1.4414      1.00000
    402       1.4470      1.00000
    403       1.4547      1.00000
    404       1.4875      1.00000
    405       1.5157      1.00000
    406       1.5474      1.00000
    407       1.5558      1.00000
    408       1.5854      1.00000
    409       1.6076      1.00000
    410       1.6478      1.00000
    411       1.6634      1.00000
    412       1.6843      1.00000
    413       1.7808      1.00000
    414       1.8580      1.00000
    415       1.9070      1.00000
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    417       1.9599      1.00000
    418       1.9735      1.00000
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    420       1.9885      1.00000
    421       2.0108      1.00000
    422       2.0231      1.00000
    423       2.0816      1.00000
    424       2.1255      1.00000
    425       2.1436      1.00000
    426       2.1570      1.00000
    427       4.9888      0.00000
    428       6.0261      0.00000
    429       6.3642      0.00000
    430       6.4594      0.00000
    431       6.7521      0.00000
    432       6.8931      0.00000
    433       6.9074      0.00000
    434       6.9199      0.00000
    435       6.9513      0.00000
    436       6.9590      0.00000
    437       6.9706      0.00000
    438       6.9862      0.00000
    439       6.9958      0.00000
    440       7.0617      0.00000
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    443       7.0986      0.00000
    444       7.1111      0.00000
    445       7.1189      0.00000
    446       7.1349      0.00000
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    449       7.1611      0.00000
    450       7.1777      0.00000
    451       7.1909      0.00000
    452       7.1955      0.00000
    453       7.2096      0.00000
    454       7.2299      0.00000
    455       7.2583      0.00000
    456       7.2699      0.00000
    457       7.2759      0.00000
    458       7.2831      0.00000
    459       7.2929      0.00000
    460       7.3117      0.00000
    461       7.3333      0.00000
    462       7.3525      0.00000
    463       7.3638      0.00000
    464       7.3893      0.00000
    465       7.4038      0.00000
    466       7.4315      0.00000
    467       7.4344      0.00000
    468       7.4402      0.00000
    469       7.4582      0.00000
    470       7.4731      0.00000
    471       7.4918      0.00000
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    504       8.1110      0.00000
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    568      10.2332      0.00000
 Fermi energy:         2.4003961559

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5061      1.00000
      2     -58.4716      1.00000
      3     -58.4670      1.00000
      4     -58.4641      1.00000
      5     -58.4570      1.00000
      6     -58.4492      1.00000
      7     -58.4428      1.00000
      8     -58.4402      1.00000
      9     -58.4363      1.00000
     10     -58.4359      1.00000
     11     -58.4293      1.00000
     12     -58.4274      1.00000
     13     -58.4237      1.00000
     14     -58.4168      1.00000
     15     -58.4133      1.00000
     16     -58.4106      1.00000
     17     -58.4065      1.00000
     18     -58.4024      1.00000
     19     -58.4001      1.00000
     20     -58.3939      1.00000
     21     -58.3850      1.00000
     22     -58.3775      1.00000
     23     -58.3598      1.00000
     24     -58.3535      1.00000
     25     -58.3456      1.00000
     26     -58.3278      1.00000
     27     -58.2890      1.00000
     28     -58.1483      1.00000
     29     -58.1174      1.00000
     30     -58.1052      1.00000
     31     -58.0751      1.00000
     32     -58.0662      1.00000
     33     -58.0584      1.00000
     34     -58.0413      1.00000
     35     -58.0311      1.00000
     36     -33.3172      1.00000
     37     -33.2882      1.00000
     38     -33.2789      1.00000
     39     -33.2656      1.00000
     40     -33.2549      1.00000
     41     -33.2488      1.00000
     42     -33.2359      1.00000
     43     -33.2241      1.00000
     44     -33.2159      1.00000
     45     -33.2080      1.00000
     46     -33.2032      1.00000
     47     -33.1983      1.00000
     48     -33.1950      1.00000
     49     -33.1886      1.00000
     50     -33.1822      1.00000
     51     -33.1699      1.00000
     52     -33.1649      1.00000
     53     -33.1554      1.00000
     54     -33.1484      1.00000
     55     -33.1374      1.00000
     56     -33.1301      1.00000
     57     -33.1247      1.00000
     58     -33.1184      1.00000
     59     -33.1149      1.00000
     60     -33.1116      1.00000
     61     -33.1063      1.00000
     62     -33.0983      1.00000
     63     -33.0889      1.00000
     64     -33.0876      1.00000
     65     -33.0860      1.00000
     66     -33.0795      1.00000
     67     -33.0696      1.00000
     68     -33.0671      1.00000
     69     -33.0660      1.00000
     70     -33.0618      1.00000
     71     -33.0571      1.00000
     72     -33.0481      1.00000
     73     -33.0454      1.00000
     74     -33.0442      1.00000
     75     -33.0401      1.00000
     76     -33.0391      1.00000
     77     -33.0362      1.00000
     78     -33.0294      1.00000
     79     -33.0273      1.00000
     80     -33.0242      1.00000
     81     -33.0210      1.00000
     82     -33.0181      1.00000
     83     -33.0088      1.00000
     84     -33.0070      1.00000
     85     -33.0040      1.00000
     86     -32.9995      1.00000
     87     -32.9977      1.00000
     88     -32.9906      1.00000
     89     -32.9872      1.00000
     90     -32.9838      1.00000
     91     -32.9783      1.00000
     92     -32.9685      1.00000
     93     -32.9640      1.00000
     94     -32.9566      1.00000
     95     -32.9526      1.00000
     96     -32.9509      1.00000
     97     -32.9449      1.00000
     98     -32.9393      1.00000
     99     -32.9349      1.00000
    100     -32.9311      1.00000
    101     -32.9249      1.00000
    102     -32.9186      1.00000
    103     -32.9158      1.00000
    104     -32.9116      1.00000
    105     -32.9046      1.00000
    106     -32.8999      1.00000
    107     -32.8986      1.00000
    108     -32.8938      1.00000
    109     -32.8929      1.00000
    110     -32.8859      1.00000
    111     -32.8775      1.00000
    112     -32.8748      1.00000
    113     -32.8727      1.00000
    114     -32.8692      1.00000
    115     -32.8604      1.00000
    116     -32.8543      1.00000
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    119     -32.8366      1.00000
    120     -32.8045      1.00000
    121     -32.7937      1.00000
    122     -32.7890      1.00000
    123     -32.7659      1.00000
    124     -32.7562      1.00000
    125     -32.7255      1.00000
    126     -32.7081      1.00000
    127     -32.7051      1.00000
    128     -32.7030      1.00000
    129     -32.6881      1.00000
    130     -32.6806      1.00000
    131     -32.6780      1.00000
    132     -32.6702      1.00000
    133     -32.6589      1.00000
    134     -32.6572      1.00000
    135     -32.6449      1.00000
    136     -32.6292      1.00000
    137     -32.6188      1.00000
    138     -32.6035      1.00000
    139     -32.5781      1.00000
    140     -32.5599      1.00000
    141     -26.6594      1.00000
    142     -17.1699      1.00000
    143     -16.8103      1.00000
    144     -16.7988      1.00000
    145     -16.7699      1.00000
    146     -16.7036      1.00000
    147     -16.5841      1.00000
    148     -16.5716      1.00000
    149     -16.5215      1.00000
    150     -16.5005      1.00000
    151     -16.4647      1.00000
    152     -16.4211      1.00000
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    154     -16.2349      1.00000
    155     -16.2178      1.00000
    156     -16.1250      1.00000
    157     -16.0985      1.00000
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    159     -15.9793      1.00000
    160     -15.9683      1.00000
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    162     -15.9573      1.00000
    163     -15.9469      1.00000
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    165     -15.9121      1.00000
    166     -15.9077      1.00000
    167     -15.8953      1.00000
    168     -15.8845      1.00000
    169     -15.8783      1.00000
    170     -15.8653      1.00000
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    173     -15.8420      1.00000
    174     -15.8274      1.00000
    175     -15.8131      1.00000
    176     -15.8095      1.00000
    177     -15.7780      1.00000
    178     -15.7551      1.00000
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    180     -15.6666      1.00000
    181     -15.6613      1.00000
    182     -15.6485      1.00000
    183     -15.6391      1.00000
    184     -15.6327      1.00000
    185     -15.6227      1.00000
    186     -15.6044      1.00000
    187     -15.5791      1.00000
    188     -15.5638      1.00000
    189     -15.5570      1.00000
    190     -15.5454      1.00000
    191     -15.5305      1.00000
    192     -15.5234      1.00000
    193     -15.5113      1.00000
    194     -15.4966      1.00000
    195     -15.4833      1.00000
    196     -15.4746      1.00000
    197     -15.4686      1.00000
    198     -15.4572      1.00000
    199     -15.4454      1.00000
    200     -15.4322      1.00000
    201     -15.4191      1.00000
    202     -15.4095      1.00000
    203     -15.4029      1.00000
    204     -15.3733      1.00000
    205     -15.3477      1.00000
    206     -15.3274      1.00000
    207     -15.2876      1.00000
    208     -15.1763      1.00000
    209     -15.1268      1.00000
    210     -15.0860      1.00000
    211     -15.0487      1.00000
    212     -13.3152      1.00000
    213      -6.5260      1.00000
    214      -6.1622      1.00000
    215      -4.3531      1.00000
    216      -3.0473      1.00000
    217      -3.0236      1.00000
    218      -3.0135      1.00000
    219      -2.9853      1.00000
    220      -2.9817      1.00000
    221      -2.9681      1.00000
    222      -2.9667      1.00000
    223      -2.9531      1.00000
    224      -2.9252      1.00000
    225      -2.9036      1.00000
    226      -2.9006      1.00000
    227      -2.8884      1.00000
    228      -2.8534      1.00000
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    230      -2.8376      1.00000
    231      -2.7982      1.00000
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    235      -2.6382      1.00000
    236      -2.5105      1.00000
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    238      -2.4254      1.00000
    239      -2.3790      1.00000
    240      -2.3684      1.00000
    241      -2.3216      1.00000
    242      -2.3191      1.00000
    243      -2.2646      1.00000
    244      -2.1750      1.00000
    245      -2.1556      1.00000
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    248      -1.9935      1.00000
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    250      -1.9783      1.00000
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    252      -1.9324      1.00000
    253      -1.9271      1.00000
    254      -1.9199      1.00000
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    256      -1.9045      1.00000
    257      -1.8876      1.00000
    258      -1.8834      1.00000
    259      -1.8697      1.00000
    260      -1.8571      1.00000
    261      -1.8336      1.00000
    262      -1.8119      1.00000
    263      -1.7893      1.00000
    264      -1.7730      1.00000
    265      -1.7603      1.00000
    266      -1.7374      1.00000
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    271      -1.6525      1.00000
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    279      -1.4330      1.00000
    280      -1.4141      1.00000
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    290      -1.2196      1.00000
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    292      -1.2137      1.00000
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    297      -1.1335      1.00000
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    300      -1.0982      1.00000
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    500       7.9963      0.00000
    501       8.0271      0.00000
    502       8.0555      0.00000
    503       8.0577      0.00000
    504       8.1056      0.00000
    505       8.1694      0.00000
    506       8.2459      0.00000
    507       8.2789      0.00000
    508       8.2889      0.00000
    509       8.3039      0.00000
    510       8.3419      0.00000
    511       8.3461      0.00000
    512       8.3814      0.00000
    513       8.3901      0.00000
    514       8.4011      0.00000
    515       8.4070      0.00000
    516       8.4274      0.00000
    517       8.4568      0.00000
    518       8.4619      0.00000
    519       8.4891      0.00000
    520       8.5115      0.00000
    521       8.5764      0.00000
    522       8.5992      0.00000
    523       8.6093      0.00000
    524       8.6526      0.00000
    525       8.6649      0.00000
    526       8.7398      0.00000
    527       8.8370      0.00000
    528       8.8490      0.00000
    529       8.8901      0.00000
    530       8.9031      0.00000
    531       8.9569      0.00000
    532       8.9840      0.00000
    533       9.0182      0.00000
    534       9.0298      0.00000
    535       9.0518      0.00000
    536       9.1151      0.00000
    537       9.1611      0.00000
    538       9.1908      0.00000
    539       9.2048      0.00000
    540       9.2290      0.00000
    541       9.2405      0.00000
    542       9.2696      0.00000
    543       9.2855      0.00000
    544       9.3650      0.00000
    545       9.3696      0.00000
    546       9.4970      0.00000
    547       9.5536      0.00000
    548       9.6950      0.00000
    549       9.7134      0.00000
    550       9.7893      0.00000
    551       9.8261      0.00000
    552       9.8325      0.00000
    553       9.8508      0.00000
    554       9.8977      0.00000
    555       9.9095      0.00000
    556       9.9223      0.00000
    557       9.9431      0.00000
    558       9.9792      0.00000
    559       9.9815      0.00000
    560      10.0205      0.00000
    561      10.0669      0.00000
    562      10.0745      0.00000
    563      10.1027      0.00000
    564      10.1462      0.00000
    565      10.1741      0.00000
    566      10.2038      0.00000
    567      10.2270      0.00000
    568      10.2344      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.844 -19.123   0.022   0.009  -0.001  -0.029  -0.010   0.001
-19.123   7.097   0.014   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.014 -23.098   0.042  -0.003   7.503  -0.030   0.002
  0.009   0.003   0.042 -23.146  -0.002  -0.030   7.537   0.001
 -0.001  -0.001  -0.003  -0.002 -23.148   0.002   0.001   7.539
 -0.029   0.002   7.503  -0.030   0.002   6.416   0.013  -0.001
 -0.010   0.001  -0.030   7.537   0.001   0.013   6.399  -0.001
  0.001  -0.000   0.002   0.001   7.539  -0.001  -0.001   6.394
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.004  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.013  -0.009  -0.042  -0.014  -0.001   0.024   0.005   0.001
 -0.002  -0.001  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.016  -0.010  -0.051  -0.017  -0.001   0.030   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.844 -19.122   0.022   0.009  -0.001  -0.029  -0.010   0.001
-19.122   7.096   0.014   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.014 -23.097   0.042  -0.003   7.502  -0.030   0.002
  0.009   0.003   0.042 -23.145  -0.002  -0.030   7.537   0.001
 -0.001  -0.001  -0.003  -0.002 -23.147   0.002   0.001   7.539
 -0.029   0.002   7.502  -0.030   0.002   6.416   0.013  -0.001
 -0.010   0.001  -0.030   7.537   0.001   0.013   6.399  -0.001
  0.001  -0.000   0.002   0.001   7.539  -0.001  -0.001   6.395
 -0.002  -0.001  -0.002  -0.000   0.013   0.001  -0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015  -0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002  -0.000   0.001  -0.003
 -0.013  -0.009  -0.042  -0.015  -0.001   0.024   0.005   0.001
 -0.002  -0.001  -0.002  -0.000   0.017   0.001  -0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019  -0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002  -0.000   0.001  -0.003
 -0.017  -0.010  -0.052  -0.018  -0.001   0.030   0.006   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.039  -0.016  -0.000  -0.032   0.002  -0.035   0.014
 -0.134   1.567  -0.005  -0.001   0.000  -0.122  -0.014   0.005  -0.029   0.526  -0.295   0.007  -0.315   0.019  -0.328   0.193
  0.001  -0.005   1.964   0.001   0.000  -0.074   0.003  -0.000   0.004  -0.083   0.043   0.001   0.097  -0.003   0.072  -0.037
  0.000  -0.001   0.001   1.963   0.000   0.003  -0.081   0.000   0.001  -0.000   0.017  -0.000   0.063  -0.001  -0.001  -0.015
 -0.000   0.000   0.000   0.000   1.963  -0.000   0.000  -0.082   0.021   0.001  -0.002   0.049  -0.000  -0.020  -0.001   0.002
 -0.001  -0.122  -0.074   0.003  -0.000   0.233   0.024  -0.002   0.020  -0.461   0.214   0.009   0.469  -0.012   0.295  -0.133
 -0.000  -0.014   0.003  -0.081   0.000   0.024   0.192   0.000   0.008  -0.046   0.053  -0.001   0.306  -0.005   0.027  -0.032
  0.000   0.005  -0.000   0.000  -0.082  -0.002   0.000   0.208   0.049   0.010  -0.012   0.316   0.001  -0.038  -0.006   0.008
 -0.002  -0.029   0.004   0.001   0.021   0.020   0.008   0.049   3.185  -0.039   0.053   0.610   0.176  -1.902   0.022  -0.037
  0.039   0.526  -0.083  -0.000   0.001  -0.461  -0.046   0.010  -0.039   4.337  -0.688  -0.032  -1.385   0.022  -2.700   0.434
 -0.016  -0.295   0.043   0.017  -0.002   0.214   0.053  -0.012   0.053  -0.688   8.528   0.029   0.514  -0.038   0.430  -5.555
 -0.000   0.007   0.001  -0.000   0.049   0.009  -0.001   0.316   0.610  -0.032   0.029   3.281   0.040  -0.389   0.019  -0.020
 -0.032  -0.315   0.097   0.063  -0.000   0.469   0.306   0.001   0.176  -1.385   0.514   0.040  10.453  -0.121   0.903  -0.355
  0.002   0.019  -0.003  -0.001  -0.020  -0.012  -0.005  -0.038  -1.902   0.022  -0.038  -0.389  -0.121   1.141  -0.013   0.026
 -0.035  -0.328   0.072  -0.001  -0.001   0.295   0.027  -0.006   0.022  -2.700   0.430   0.019   0.903  -0.013   1.708  -0.284
  0.014   0.193  -0.037  -0.015   0.002  -0.133  -0.032   0.008  -0.037   0.434  -5.555  -0.020  -0.355   0.026  -0.284   3.661
  0.000  -0.006  -0.001   0.000  -0.045  -0.005   0.001  -0.211  -0.391   0.019  -0.020  -2.085  -0.027   0.252  -0.012   0.014
  0.028   0.198  -0.082  -0.056   0.000  -0.298  -0.211  -0.001  -0.121   0.900  -0.357  -0.027  -6.930   0.084  -0.606   0.252
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.001   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.699  10.248
    2        2.254   6.325   1.788  10.367
    3        2.255   6.326   1.789  10.370
    4        2.229   6.319   1.615  10.164
    5        2.229   6.318   1.614  10.161
    6        2.232   6.316   1.698  10.246
    7        2.230   6.319   1.618  10.167
    8        2.230   6.320   1.617  10.166
    9        2.251   6.326   1.770  10.348
   10        2.235   6.316   1.675  10.227
   11        2.232   6.305   1.677  10.213
   12        2.230   6.321   1.628  10.180
   13        2.231   6.323   1.622  10.177
   14        2.230   6.321   1.623  10.174
   15        2.229   6.316   1.624  10.169
   16        2.229   6.318   1.617  10.164
   17        2.230   6.319   1.618  10.167
   18        2.236   6.338   1.663  10.236
   19        2.233   6.327   1.645  10.205
   20        2.233   6.326   1.633  10.193
   21        2.234   6.327   1.632  10.193
   22        2.228   6.315   1.618  10.161
   23        2.229   6.316   1.616  10.161
   24        2.234   6.328   1.649  10.211
   25        2.230   6.320   1.616  10.166
   26        2.227   6.313   1.615  10.154
   27        2.251   6.326   1.773  10.350
   28        2.230   6.318   1.629  10.177
   29        2.231   6.323   1.629  10.183
   30        2.232   6.302   1.680  10.214
   31        2.230   6.319   1.620  10.169
   32        2.229   6.319   1.619  10.167
   33        2.235   6.315   1.672  10.222
   34        2.229   6.318   1.615  10.162
   35        2.232   6.323   1.625  10.180
   36        1.588   3.537   0.000   5.125
   37        1.580   3.529   0.000   5.109
   38        1.575   3.527   0.000   5.102
   39        1.576   3.552   0.000   5.128
   40        1.576   3.551   0.000   5.128
   41        1.577   3.554   0.000   5.131
   42        1.575   3.550   0.000   5.125
   43        1.576   3.551   0.000   5.127
   44        1.577   3.552   0.000   5.129
   45        1.618   3.352   0.000   4.970
   46        1.596   3.498   0.000   5.095
   47        1.584   3.563   0.000   5.147
   48        1.575   3.551   0.000   5.125
   49        1.575   3.551   0.000   5.126
   50        1.576   3.550   0.000   5.125
   51        1.576   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.576   3.552   0.000   5.128
   56        1.576   3.553   0.000   5.129
   57        1.576   3.529   0.000   5.105
   58        1.577   3.554   0.000   5.131
   59        1.577   3.553   0.000   5.130
   60        1.581   3.528   0.000   5.109
   61        1.576   3.547   0.000   5.123
   62        1.576   3.551   0.000   5.127
   63        1.620   3.342   0.000   4.962
   64        1.576   3.553   0.000   5.130
   65        1.575   3.548   0.000   5.123
   66        1.583   3.563   0.000   5.145
   67        1.576   3.549   0.000   5.125
   68        1.576   3.553   0.000   5.129
   69        1.596   3.499   0.000   5.096
   70        1.576   3.553   0.000   5.129
   71        1.574   3.548   0.000   5.122
   72        1.577   3.551   0.000   5.128
   73        1.577   3.557   0.000   5.134
   74        1.576   3.553   0.000   5.129
   75        1.575   3.545   0.000   5.120
   76        1.576   3.551   0.000   5.126
   77        1.576   3.552   0.000   5.129
   78        1.577   3.554   0.000   5.131
   79        1.575   3.549   0.000   5.125
   80        1.576   3.548   0.000   5.124
   81        1.580   3.545   0.000   5.125
   82        1.577   3.560   0.000   5.138
   83        1.579   3.568   0.000   5.147
   84        1.576   3.552   0.000   5.128
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.577   3.549   0.000   5.126
   88        1.576   3.547   0.000   5.122
   89        1.577   3.553   0.000   5.130
   90        1.578   3.554   0.000   5.132
   91        1.577   3.554   0.000   5.131
   92        1.575   3.549   0.000   5.124
   93        1.576   3.553   0.000   5.129
   94        1.576   3.547   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.577   3.554   0.000   5.132
   97        1.576   3.555   0.000   5.131
   98        1.575   3.548   0.000   5.123
   99        1.580   3.546   0.000   5.126
  100        1.577   3.551   0.000   5.128
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.553   0.000   5.130
  104        1.576   3.553   0.000   5.129
  105        1.578   3.564   0.000   5.142
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.837 476.319  57.842 725.999



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000   0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000   0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000  -0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.002   0.002
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.011   0.000   0.011
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.010   0.000   0.010
   46        0.001   0.009   0.000   0.010
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.013   0.000  -0.014
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.009   0.000  -0.009
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.008
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.000   0.002
 
    CHARGE:  cpu time    0.1206: real time    0.1213
    FORLOC:  cpu time    0.0345: real time    0.0349
    FORHF :  cpu time  115.4567: real time  116.5276
    FORNL :  cpu time    0.8349: real time    0.8352
    STRESS:  cpu time    2.7355: real time    2.7403
    FORCOR:  cpu time    0.3482: real time    0.3484
    FORHAR:  cpu time    0.0462: real time    0.0462
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21498.07097-21486.08915-14925.20108   202.12532   313.99978   337.36580
  Hartree  7274.78061  7276.24796 11542.55109    83.63278   191.80282   208.89622
  E(xc)   -3311.22796 -3311.15231 -3309.97438     0.36334     0.24885     0.25794
  Local     -60.11529   -71.10862-10846.19356  -262.69752  -495.92001  -537.47420
  n-local -1039.43906 -1039.89874 -1037.45218    -2.32970    -2.41485    -2.79811
  augment  2305.89741  2305.81425  2302.34192    -1.32451     0.10133     0.35096
  Kinetic 15838.55421 15835.19689 15791.99245   -18.86460    -6.19727    -4.23458
  Fock    -2681.39987 -2681.44436 -2681.88726    -0.63589    -1.03605    -1.16565
  -------------------------------------------------------------------------------------
  Total      -1.77770    -3.19086     5.42022     0.26922     0.58461     1.19839
  in kB      -2.31969    -4.16371     7.07278     0.35130     0.76285     1.56377
  external pressure =        0.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.832E+01 0.874E+02 -.754E+01   0.831E+01 -.882E+02 0.777E+01   0.104E+00 -.273E+01 -.571E+00   -.505E-02 0.318E-02 0.379E-02
   0.177E+02 -.195E+03 0.108E+02   -.178E+02 0.192E+03 -.124E+02   -.450E-01 -.206E+01 -.161E+01   -.363E-02 0.798E-02 0.188E-03
   0.189E+03 -.112E+02 -.178E+02   -.186E+03 0.114E+02 0.194E+02   0.188E+01 0.172E+00 0.166E+01   0.638E-02 -.547E-02 -.233E-02
   0.270E+02 0.543E+02 0.859E+00   -.272E+02 -.542E+02 -.840E+00   0.849E-01 0.116E+00 0.113E+00   0.480E-02 0.560E-02 0.265E-02
   0.456E+02 -.493E+02 -.158E+01   -.455E+02 0.490E+02 0.155E+01   0.398E+00 -.106E+00 0.270E-01   0.436E-02 0.320E-02 0.142E-02
   -.828E+02 0.788E+01 0.347E+01   0.837E+02 -.793E+01 -.392E+01   0.269E+01 -.690E-01 0.510E+00   0.165E-02 -.116E-01 0.463E-03
   -.156E+02 0.165E+02 -.295E+01   0.160E+02 -.168E+02 0.297E+01   0.253E+00 -.346E+00 -.366E-01   0.584E-03 0.465E-02 0.246E-02
   -.564E+02 -.346E+02 -.311E+01   0.565E+02 0.347E+02 0.309E+01   0.515E-01 -.659E-01 -.898E-01   0.161E-02 0.629E-02 -.181E-02
   0.140E+02 0.918E+01 -.293E+03   -.145E+02 -.860E+01 0.291E+03   -.379E+00 0.158E+01 -.158E+01   -.628E-02 -.555E-02 -.353E-02
   -.125E+01 0.793E+02 -.152E+03   0.110E+01 -.811E+02 0.153E+03   -.137E+00 -.171E+01 0.110E+01   -.535E-02 -.877E-02 0.115E-02
   0.134E+01 -.102E+03 -.411E+02   -.163E+01 0.990E+02 0.402E+02   -.102E+00 -.234E+01 -.125E+00   -.375E-02 0.141E-01 -.258E-02
   0.444E+02 -.324E+02 -.463E+02   -.444E+02 0.324E+02 0.465E+02   -.954E-01 0.589E-02 0.125E+00   0.265E-02 0.237E-03 -.150E-02
   0.382E+02 0.274E+02 -.628E+02   -.385E+02 -.276E+02 0.626E+02   -.199E+00 -.161E+00 -.385E+00   0.558E-02 -.528E-02 -.175E-02
   0.223E+02 0.190E+01 -.174E+02   -.221E+02 -.192E+01 0.174E+02   0.189E+00 -.147E+00 0.473E-01   0.261E-02 0.720E-02 -.296E-02
   -.482E+02 -.246E+02 -.317E+02   0.482E+02 0.245E+02 0.322E+02   -.172E+00 0.371E-01 0.398E+00   0.176E-02 -.503E-02 0.349E-03
   -.147E+02 0.267E+02 -.375E+02   0.151E+02 -.267E+02 0.373E+02   0.929E-01 -.122E+00 -.211E+00   -.997E-03 -.604E-02 -.430E-02
   -.246E+02 0.302E+00 -.128E+02   0.246E+02 -.287E+00 0.128E+02   0.258E-02 -.522E-01 0.932E-01   -.744E-03 0.893E-02 -.250E-02
   0.286E+02 -.300E+02 0.152E+01   -.278E+02 0.293E+02 -.153E+01   0.619E+00 -.641E+00 -.903E-01   -.468E-02 -.551E-02 -.126E-02
   0.948E+00 0.186E+02 0.880E+01   -.145E+01 -.177E+02 -.848E+01   -.793E+00 0.567E+00 0.206E+00   0.429E-02 -.703E-02 -.204E-02
   0.246E+02 0.162E+01 0.134E+01   -.245E+02 -.164E+01 -.128E+01   0.146E+00 -.148E+00 0.198E+00   0.296E-02 0.139E-01 -.109E-02
   0.748E+01 -.218E+02 0.572E+01   -.745E+01 0.217E+02 -.578E+01   0.114E+00 0.101E-01 -.150E+00   0.857E-02 -.360E-02 0.178E-02
   0.299E+01 0.240E+02 0.192E+02   -.304E+01 -.237E+02 -.191E+02   -.772E-01 0.179E+00 0.205E+00   0.558E-02 -.216E-02 -.355E-03
   -.320E+01 0.708E+00 -.148E+01   0.327E+01 -.881E+00 0.147E+01   0.498E-01 0.174E-01 -.523E-01   0.558E-02 0.559E-02 -.149E-02
   -.176E+02 -.171E+01 -.308E+01   0.166E+02 0.233E+01 0.268E+01   -.615E+00 0.760E+00 -.201E+00   -.182E-02 -.667E-02 0.179E-02
   0.268E+01 0.190E+01 0.627E+01   -.248E+01 -.199E+01 -.649E+01   0.281E+00 -.257E+00 0.208E-01   -.770E-02 -.758E-02 -.361E-02
   -.215E+02 0.494E+00 -.141E+02   0.213E+02 -.570E+00 0.139E+02   -.126E+00 0.654E-01 -.118E+00   -.481E-02 0.105E-01 -.144E-02
   -.109E+02 -.180E+02 0.295E+03   0.101E+02 0.184E+02 -.292E+03   -.159E+01 0.210E+00 0.144E+01   -.806E-02 -.101E-01 0.400E-03
   0.229E+02 0.507E+02 0.291E+02   -.230E+02 -.506E+02 -.294E+02   0.643E-01 -.136E-01 -.422E+00   0.615E-03 0.684E-02 -.104E-02
   0.289E+02 -.489E+02 0.485E+02   -.290E+02 0.488E+02 -.488E+02   -.348E-02 -.567E-01 -.178E+00   -.207E-02 0.367E-02 0.339E-02
   0.117E+03 0.557E+00 0.459E+02   -.114E+03 -.341E+00 -.449E+02   0.251E+01 0.192E+00 0.913E-01   0.849E-02 -.403E-02 0.341E-02
   -.187E+01 0.269E+02 0.109E+02   0.197E+01 -.269E+02 -.108E+02   0.186E+00 -.272E-01 -.107E+00   0.431E-02 0.466E-02 0.416E-02
   -.393E+01 -.276E+02 0.164E+02   0.401E+01 0.275E+02 -.163E+02   0.104E+00 -.155E+00 -.481E-01   0.755E-02 -.382E-03 0.246E-02
   -.867E+02 -.468E+01 0.146E+03   0.885E+02 0.483E+01 -.148E+03   0.159E+01 0.464E-01 -.127E+01   -.816E-02 -.124E-01 -.135E-02
   -.226E+02 0.268E+02 0.295E+02   0.227E+02 -.271E+02 -.293E+02   0.320E+00 0.186E-01 0.923E-02   -.502E-02 0.799E-02 0.812E-03
   -.317E+02 -.404E+02 0.697E+02   0.318E+02 0.406E+02 -.694E+02   0.189E+00 0.145E+00 0.536E+00   -.354E-02 0.626E-02 0.373E-02
   0.138E+02 0.766E+01 -.135E+03   -.145E+02 -.674E+01 0.139E+03   0.669E+00 -.751E+00 -.361E+01   -.531E-02 -.616E-02 0.520E-02
   -.436E+00 0.931E+02 0.764E+02   0.564E+00 -.102E+03 -.834E+02   -.142E+00 0.793E+01 0.617E+01   0.233E-02 0.128E-02 0.157E-04
   0.549E+01 -.381E+02 0.666E+02   -.500E+01 0.359E+02 -.749E+02   -.482E+00 0.203E+01 0.730E+01   0.338E-02 0.671E-03 -.496E-02
   0.445E+02 -.470E+01 0.610E+02   -.453E+02 0.474E+01 -.685E+02   0.685E+00 0.448E-01 0.658E+01   0.353E-02 -.209E-02 -.372E-02
   0.152E+02 0.236E+02 0.871E+02   -.154E+02 -.245E+02 -.943E+02   0.273E+00 0.693E+00 0.627E+01   -.190E-02 0.361E-02 -.490E-02
   0.134E+02 -.109E+02 0.875E+02   -.132E+02 0.107E+02 -.949E+02   -.150E+00 0.228E+00 0.643E+01   -.310E-02 0.114E-02 0.221E-02
   -.333E+02 0.227E+01 0.713E+02   0.337E+02 -.215E+01 -.783E+02   -.365E+00 -.749E-01 0.610E+01   -.255E-02 -.408E-02 -.754E-03
   -.106E+02 0.134E+02 0.929E+02   0.107E+02 -.140E+02 -.100E+03   -.178E+00 0.452E+00 0.645E+01   -.179E-02 0.431E-02 0.225E-02
   -.150E+02 -.140E+02 0.931E+02   0.147E+02 0.141E+02 -.101E+03   0.256E+00 -.123E+00 0.669E+01   -.168E-02 0.471E-02 -.195E-02
   0.173E+03 0.838E+02 -.111E+02   -.211E+03 -.122E+03 0.431E+01   0.331E+02 0.335E+02 0.599E+01   -.496E-02 -.785E-02 -.632E-02
   -.226E+02 0.278E+03 -.178E+03   0.232E+02 -.297E+03 0.191E+03   -.553E+00 0.165E+02 -.108E+02   -.424E-02 -.372E-02 0.138E-02
   0.444E+01 0.554E+02 -.782E+02   -.482E+01 -.652E+02 0.834E+02   0.347E+00 0.855E+01 -.440E+01   -.478E-02 0.527E-02 0.178E-02
   0.643E+02 -.358E+02 -.122E+03   -.670E+02 0.356E+02 0.130E+03   0.238E+01 0.165E+00 -.656E+01   0.909E-03 -.180E-03 -.437E-02
   0.865E+02 0.369E+02 -.123E+03   -.901E+02 -.359E+02 0.130E+03   0.311E+01 -.932E+00 -.621E+01   0.169E-02 0.157E-02 -.233E-02
   0.117E+02 0.141E+01 -.104E+03   -.118E+02 -.145E+01 0.112E+03   0.351E-01 0.626E-01 -.663E+01   0.108E-01 0.142E-02 0.269E-02
   -.257E+02 -.240E+02 -.111E+03   0.240E+02 0.244E+02 0.119E+03   0.151E+01 -.318E+00 -.688E+01   0.852E-04 -.755E-03 -.538E-03
   -.273E+02 0.303E+02 -.101E+03   0.273E+02 -.309E+02 0.107E+03   -.125E-01 0.526E+00 -.579E+01   0.678E-02 -.182E-02 0.182E-02
   -.167E+02 0.645E+01 -.105E+03   0.170E+02 -.739E+01 0.113E+03   -.361E+00 0.797E+00 -.678E+01   0.209E-02 0.296E-02 0.582E-04
   -.635E+01 -.862E+01 0.141E+03   0.515E+01 0.873E+01 -.145E+03   0.105E+01 -.455E-01 0.409E+01   -.770E-02 -.694E-02 -.636E-02
   -.572E+01 0.407E+02 -.706E+02   0.607E+01 -.416E+02 0.773E+02   -.302E+00 0.867E+00 -.591E+01   -.274E-02 0.303E-02 -.112E-02
   0.292E+01 -.488E+02 -.602E+02   -.272E+01 0.496E+02 0.675E+02   -.157E+00 -.675E+00 -.641E+01   -.152E-02 0.248E-02 0.280E-02
   0.321E+02 -.627E+01 -.689E+02   -.293E+02 0.593E+01 0.773E+02   -.242E+01 0.348E+00 -.730E+01   0.195E-02 -.503E-02 -.799E-03
   0.923E+01 0.173E+02 -.932E+02   -.881E+01 -.169E+02 0.101E+03   -.367E+00 -.384E+00 -.678E+01   0.484E-02 0.319E-02 0.927E-03
   0.117E+02 -.100E+02 -.890E+02   -.117E+02 0.909E+01 0.966E+02   -.622E-01 0.820E+00 -.656E+01   0.164E-02 -.662E-03 0.359E-02
   -.924E+02 0.305E+00 -.730E+02   0.102E+03 -.451E+00 0.799E+02   -.820E+01 0.165E+00 -.607E+01   -.289E-03 -.612E-02 0.138E-02
   -.191E+02 0.626E+01 -.956E+02   0.203E+02 -.567E+01 0.103E+03   -.108E+01 -.588E+00 -.672E+01   0.980E-03 0.800E-02 0.505E-02
   -.205E+02 -.667E+01 -.853E+02   0.213E+02 0.594E+01 0.926E+02   -.682E+00 0.651E+00 -.632E+01   0.243E-02 0.136E-03 0.305E-02
   -.774E+02 -.189E+03 -.977E+01   0.112E+03 0.231E+03 0.169E+02   -.302E+02 -.368E+02 -.615E+01   -.736E-02 -.283E-02 0.277E-02
   0.210E+02 0.311E+02 0.109E+03   -.212E+02 -.298E+02 -.117E+03   0.240E+00 -.109E+01 0.696E+01   0.415E-03 0.406E-02 0.326E-02
   0.272E+02 -.607E+02 0.122E+03   -.262E+02 0.627E+02 -.130E+03   -.825E+00 -.178E+01 0.714E+01   0.284E-02 0.129E-02 0.289E-03
   -.506E+02 -.476E+01 0.743E+02   0.600E+02 0.521E+01 -.794E+02   -.822E+01 -.415E+00 0.444E+01   0.381E-02 0.416E-04 -.485E-03
   -.399E+01 0.230E+02 0.105E+03   0.470E+01 -.238E+02 -.112E+03   -.649E+00 0.717E+00 0.654E+01   0.259E-02 -.681E-03 0.351E-02
   -.982E+01 -.202E+02 0.101E+03   0.110E+02 0.208E+02 -.109E+03   -.106E+01 -.534E+00 0.642E+01   0.317E-02 0.220E-02 0.469E-03
   -.278E+03 0.305E+02 0.178E+03   0.296E+03 -.321E+02 -.191E+03   -.164E+02 0.139E+01 0.109E+02   -.542E-02 -.134E-01 -.912E-03
   -.289E+02 0.200E+02 0.103E+03   0.296E+02 -.191E+02 -.110E+03   -.688E+00 -.823E+00 0.615E+01   0.288E-04 0.434E-02 0.334E-02
   -.408E+02 -.933E+02 0.117E+03   0.405E+02 0.972E+02 -.123E+03   0.284E+00 -.338E+01 0.579E+01   -.422E-02 0.657E-02 0.300E-02
   0.213E+01 -.486E+02 0.176E+03   -.125E+01 0.499E+02 -.186E+03   -.763E+00 -.102E+01 0.862E+01   -.788E-02 -.451E-02 0.111E-02
   -.150E+02 0.407E+02 0.164E+03   0.169E+02 -.408E+02 -.172E+03   -.168E+01 -.602E-01 0.678E+01   -.278E-02 -.562E-02 -.399E-02
   0.141E+02 0.395E+01 0.990E+02   -.144E+02 -.390E+01 -.105E+03   0.245E+00 -.397E-01 0.492E+01   0.112E-02 0.769E-03 -.437E-03
   0.349E+02 -.207E+02 0.127E+03   -.372E+02 0.206E+02 -.136E+03   0.198E+01 0.835E-01 0.715E+01   0.615E-02 -.157E-02 0.170E-02
   0.363E+02 0.172E+02 0.106E+03   -.387E+02 -.168E+02 -.112E+03   0.205E+01 -.348E+00 0.545E+01   0.604E-02 -.592E-04 0.213E-02
   0.268E+01 0.388E+01 0.104E+03   -.324E+01 -.411E+01 -.111E+03   0.499E+00 0.231E+00 0.599E+01   0.269E-02 0.546E-02 0.697E-03
   -.147E+02 -.324E+02 0.157E+03   0.134E+02 0.336E+02 -.165E+03   0.117E+01 -.101E+01 0.744E+01   -.294E-02 -.112E-02 0.370E-02
   0.555E+01 0.262E+02 0.131E+03   -.814E+01 -.264E+02 -.138E+03   0.236E+01 0.175E+00 0.560E+01   -.902E-02 -.574E-03 0.251E-02
   -.112E+02 -.760E+00 0.112E+03   0.112E+02 0.109E+01 -.119E+03   -.239E-01 -.282E+00 0.657E+01   0.103E-02 0.430E-02 -.138E-02
   -.157E+02 -.771E+01 -.132E+03   0.165E+02 0.809E+01 0.147E+03   -.582E+00 -.307E+00 -.130E+02   -.527E-02 -.807E-02 -.298E-02
   0.389E+01 0.822E+01 -.723E+02   -.351E+01 -.783E+01 0.769E+02   -.363E+00 -.383E+00 -.395E+01   0.552E-02 -.152E-02 -.198E-02
   0.117E+02 0.476E+01 -.869E+02   -.117E+02 -.606E+01 0.930E+02   0.181E-01 0.112E+01 -.524E+01   -.136E-02 -.235E-03 -.216E-02
   0.245E+02 -.832E+01 -.904E+02   -.256E+02 0.867E+01 0.984E+02   0.948E+00 -.304E+00 -.694E+01   0.905E-03 -.235E-02 -.645E-03
   -.992E+00 0.773E+01 -.908E+02   0.104E+01 -.739E+01 0.975E+02   -.180E-01 -.338E+00 -.586E+01   -.883E-03 -.284E-03 0.288E-02
   -.117E+02 -.637E+01 -.989E+02   0.128E+02 0.649E+01 0.106E+03   -.975E+00 -.237E-01 -.651E+01   0.805E-02 -.230E-02 0.379E-02
   0.131E+01 -.130E+02 -.623E+02   -.162E+01 0.142E+02 0.670E+02   0.307E+00 -.114E+01 -.420E+01   -.841E-02 -.377E-02 0.220E-03
   -.543E+01 0.101E+02 -.998E+02   0.549E+01 -.107E+02 0.107E+03   -.416E-01 0.551E+00 -.647E+01   -.392E-02 0.630E-02 0.267E-02
   -.139E+01 -.139E+02 -.116E+03   0.793E+00 0.153E+02 0.125E+03   0.528E+00 -.125E+01 -.787E+01   -.432E-02 0.466E-02 0.386E-02
   0.470E+02 -.703E+01 -.169E+03   -.489E+02 0.652E+01 0.178E+03   0.162E+01 0.424E+00 -.811E+01   -.234E-02 0.214E-02 -.475E-02
   0.314E+02 0.181E+02 -.156E+03   -.328E+02 -.174E+02 0.164E+03   0.117E+01 -.651E+00 -.742E+01   -.899E-04 -.742E-02 -.457E-02
   0.184E+02 -.326E+02 -.125E+03   -.182E+02 0.350E+02 0.133E+03   -.216E+00 -.205E+01 -.703E+01   0.310E-02 0.357E-02 -.358E-02
   0.216E+01 -.974E+01 -.103E+03   -.280E+01 0.951E+01 0.109E+03   0.566E+00 0.230E+00 -.518E+01   0.184E-02 -.384E-02 0.303E-02
   0.123E+01 0.527E+01 -.117E+03   -.151E+01 -.474E+01 0.125E+03   0.238E+00 -.495E+00 -.692E+01   0.308E-03 0.274E-03 -.154E-02
   -.492E+01 0.113E+01 -.103E+03   0.528E+01 -.104E+01 0.109E+03   -.357E+00 -.516E-01 -.595E+01   0.715E-02 0.102E-02 -.741E-04
   -.285E+02 0.170E+02 -.168E+03   0.277E+02 -.194E+02 0.176E+03   0.661E+00 0.209E+01 -.705E+01   0.945E-03 -.819E-02 0.157E-02
   -.283E+02 -.653E+01 -.130E+03   0.287E+02 0.921E+01 0.137E+03   -.321E+00 -.242E+01 -.573E+01   -.404E-02 0.662E-03 -.410E-02
   -.151E+02 -.387E+02 -.107E+03   0.148E+02 0.415E+02 0.114E+03   0.243E+00 -.252E+01 -.589E+01   0.880E-03 0.107E-01 0.329E-03
   0.494E+01 0.216E+02 0.136E+03   -.527E+01 -.231E+02 -.151E+03   0.282E+00 0.134E+01 0.129E+02   -.154E-02 -.654E-02 -.395E-02
   0.110E+02 -.496E+01 0.686E+02   -.122E+02 0.544E+01 -.737E+02   0.114E+01 -.419E+00 0.450E+01   -.186E-02 -.498E-02 -.226E-02
   0.559E+01 -.214E+02 0.954E+02   -.560E+01 0.225E+02 -.104E+03   0.434E-02 -.104E+01 0.717E+01   -.175E-02 0.105E-01 0.442E-02
   -.565E+01 -.117E+02 0.892E+02   0.685E+01 0.117E+02 -.954E+02   -.104E+01 0.297E-01 0.542E+01   0.181E-02 -.802E-03 -.236E-02
   0.153E+02 0.136E+02 0.117E+03   -.167E+02 -.141E+02 -.126E+03   0.130E+01 0.486E+00 0.777E+01   0.176E-02 -.725E-02 -.322E-02
   0.991E+00 0.208E+01 0.986E+02   -.729E+00 -.211E+01 -.106E+03   -.211E+00 0.159E-01 0.634E+01   -.134E-04 0.716E-02 -.502E-02
   -.507E+01 -.115E+02 0.731E+02   0.445E+01 0.119E+02 -.779E+02   0.512E+00 -.378E+00 0.410E+01   0.371E-02 0.293E-02 0.350E-02
   -.102E+02 0.684E+01 0.106E+03   0.107E+02 -.700E+01 -.114E+03   -.522E+00 0.132E+00 0.685E+01   -.132E-02 -.257E-02 -.124E-02
   -.751E+01 0.117E+02 0.928E+02   0.732E+01 -.127E+02 -.996E+02   0.176E+00 0.960E+00 0.582E+01   -.960E-03 0.179E-03 -.256E-02
 -----------------------------------------------------------------------------------------------
   0.287E+02 -.286E+02 -.992E+00   -.321E-12 0.000E+00 0.654E-12   -.110E+02 0.119E+02 0.127E+00   -.265E-02 0.557E-03 -.590E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02727      5.48986      2.37118        -0.061501      0.051114     -0.013893
      0.01492      9.20125      2.42443        -0.016794     -0.012299     -0.065371
      4.01626      1.91101      2.34440         0.115293     -0.013777     -0.039857
      3.80095      5.66724      2.39197        -0.069383      0.024007     -0.013704
      3.81646      9.45491      2.39041        -0.136312     -0.122993      0.010419
      7.72580      1.89850      2.39994        -0.038123     -0.073031     -0.017434
      7.58814      5.65008      2.39820         0.093423      0.040480      0.046664
      7.58839      9.44649      2.39088         0.073362      0.033545     -0.013186
     11.27864      0.04484      9.30929        -0.005414     -0.136032     -0.000428
     11.28779      3.60026      0.05145        -0.004787      0.048082      0.079522
      0.00934      7.46718     -0.01387        -0.075337      0.085926      0.009958
      3.76961      0.00204     -0.01778         0.016512      0.002620      0.018024
      3.74886      3.78142      9.55774        -0.020510     -0.006126     -0.021009
      3.80566      7.55660      0.01280         0.010855      0.010821     -0.035739
      7.51636      0.01435      0.01063         0.120303     -0.043540     -0.030692
      7.55325      3.78281     -0.00941         0.065353     -0.040355     -0.004575
      7.56971      7.55746      0.01805         0.031075      0.024394     -0.025033
      1.95992     11.24847      7.16198        -0.071898      0.055232      0.041910
      1.83535      3.87012      7.23946        -0.012666      0.028840     -0.014242
      1.91590      7.55483      7.21641        -0.065302      0.000132     -0.023987
      5.66176      0.01219      7.14018         0.003325     -0.051595     -0.041739
      5.64519      3.79792      7.20161         0.049609      0.074841     -0.055520
      5.68499      7.55668      7.18442         0.038970     -0.053744      0.020090
      9.34099      0.06219      7.12038        -0.015532      0.030352     -0.050280
      9.43893      3.77908      7.18116        -0.083687      0.109212     -0.161366
      9.43935      7.57104      7.17699         0.009060     -0.105189     -0.029305
      1.84910      1.92813      5.03356         0.010176      0.025732      0.081374
      1.91474      5.68248      4.76283        -0.044831      0.008857      0.072410
      1.91528      9.41959      4.77533        -0.005380      0.056404     -0.035357
      5.76639      1.92007      4.79161         0.057609     -0.037332     -0.024497
      5.68812      5.66738      4.77649         0.066677      0.019386      0.070232
      5.68871      9.43005      4.77427         0.031998      0.011329      0.093030
      9.62079      1.92102      4.71450        -0.069591      0.089402      0.085797
      9.48087      5.67378      4.78571        -0.080072     -0.156802      0.122641
      9.46429      9.46225      4.81151        -0.045163      0.000932     -0.111155
     11.26725      1.80128      0.09083         0.023241      0.068879     -0.024296
      0.01083      5.71129      0.35422        -0.035059     -0.032294     -0.017618
      0.01714      9.65330      0.63801        -0.052984      0.037382      0.045505
      3.79136      1.88852      0.35482        -0.007613      0.091991      0.058825
      3.77211      5.68441      0.41669         0.043446     -0.144948     -0.039743
      3.80710      9.44690      0.42223         0.053816      0.038615     -0.015175
      7.59965      1.89731      0.40470        -0.032688      0.024381      0.004420
      7.57174      5.68010      0.42151        -0.036836     -0.010491      0.017847
      7.53642      9.44570      0.41845        -0.031641     -0.029977     -0.013503
      0.52844      0.52474      2.24896        -0.121155     -0.101421      0.063678
      0.05679      3.78797      1.89019        -0.003804     -0.073384      0.028916
      0.00365      7.50034      1.99404         0.013173     -0.029276      0.095532
      3.73546      0.02993      1.95704         0.036157     -0.006809      0.072333
      3.70836      3.76645      1.96560         0.031954     -0.073010      0.044766
      3.80415      7.56174      1.99095        -0.053026      0.031646      0.045937
      7.53683      0.00956      1.96304         0.022572      0.040980      0.049309
      7.61401      3.78394      1.98536        -0.099109     -0.031192     -0.004143
      7.59765      7.56529      2.00065        -0.049854     -0.029697     -0.020672
      0.10227      1.91598      4.65210        -0.013354      0.052333      0.006833
      0.02841      5.59586      4.37280        -0.008381      0.094603      0.003548
      0.02182      9.41899      4.41629         0.014052      0.045968     -0.044365
      3.54133      1.90276      4.11401         0.025983      0.047232      0.023705
      3.79430      5.69414      4.36062         0.003799     -0.002125     -0.017252
      3.79854      9.39969      4.35884        -0.033017      0.023110     -0.000513
      7.51746      1.90778      4.43162        -0.064657      0.033820     -0.029124
      7.56052      5.68835      4.38051        -0.012591     -0.075443     -0.084709
      7.56393      9.42105      4.36582         0.021220      0.023988     -0.016455
      1.32566      1.40240      2.44167         0.159085      0.085616      0.013092
      1.90834      5.66852      2.80451         0.079846      0.023061      0.030951
      1.89205      9.46692      2.81093         0.039763      0.033405      0.004978
      5.72023      1.92603      2.78281         0.009559     -0.036099     -0.002423
      5.68026      5.62602      2.79460        -0.029981      0.037343     -0.047905
      5.68182      9.47113      2.79563        -0.064985      0.025743     -0.059689
      9.42613      1.81375      2.88438         0.089267      0.049749     -0.078409
      9.45957      5.64673      2.80680        -0.031332      0.014019     -0.015284
      9.47807      9.53394      2.80098        -0.012898     -0.018277      0.015777
      1.94915     -0.02494      5.22359        -0.006651      0.166102     -0.056299
      1.95426      3.82939      5.26206        -0.005382     -0.205410     -0.019076
      1.90005      7.54692      5.20279        -0.004260      0.002084      0.018592
      5.60585      0.01775      5.17101        -0.005335     -0.037314     -0.012224
      5.60360      3.78607      5.19171        -0.011694     -0.018025     -0.047270
      5.66594      7.55128      5.20486         0.002963      0.035643     -0.078204
      9.42269      0.02196      5.18004         0.054499      0.029213     -0.028101
      9.41034      3.78447      5.19886         0.094555      0.012014     -0.044514
      9.47075      7.55631      5.18763         0.003306      0.008331      0.018800
      1.92067      1.89188      6.86278         0.091684      0.024272     -0.077942
      1.90113      5.70648      6.80540        -0.034107     -0.063858      0.060649
      1.93266      9.41304      6.77140        -0.018817     -0.007335      0.059479
      5.63526      1.90496      6.74415         0.021435     -0.001235      0.046204
      5.67157      5.67012      6.76840         0.028733     -0.053408     -0.018052
      5.71675      9.43769      6.75183        -0.060150      0.085539      0.010406
      9.42588      1.90470      6.81135         0.043217     -0.087326     -0.024759
      9.45186      5.68223      6.76529        -0.000138      0.092737     -0.008913
      9.39028      9.44478      6.74352         0.013934     -0.053017      0.058164
      1.90935     -0.03238      9.11006         0.016826     -0.017967      0.088221
      1.87093      3.78593      9.18033         0.029231      0.020043      0.029871
      1.90134      7.62504      9.18128         0.012926     -0.013101      0.024888
      5.65878      0.00535      9.14345         0.002792      0.029862      0.019718
      5.66098      3.80248      9.17972        -0.014268     -0.036803      0.031598
      5.68252      7.56008      9.17183        -0.044468      0.028020      0.039578
      9.39232     11.26006      9.09835        -0.014461      0.041637      0.021162
      9.42947      3.82591      9.16000         0.039047     -0.084218      0.024130
      9.45739      7.64512      9.18183        -0.053783     -0.064987     -0.039307
     -0.00290     11.26496      7.48331        -0.008213     -0.015419      0.013703
     -0.00647      3.79882      7.54743         0.103041     -0.010357      0.030364
      0.01218      7.58837      7.61354        -0.003521     -0.048731     -0.042650
      3.79923     11.29510      7.56045         0.010535     -0.000009      0.037251
      3.77213      3.79834      7.61629         0.025526      0.048260     -0.014613
      3.79909      7.55771      7.61316         0.016092     -0.014471     -0.040618
      7.51275      0.04529      7.55891        -0.018793     -0.027383     -0.054849
      7.53510      3.78183      7.60247        -0.054802     -0.011107     -0.005104
      7.56642      7.52267      7.61281         0.005212      0.039483     -0.038660
 -----------------------------------------------------------------------------------
    total drift:                               -0.045543     -0.031479     -0.189430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.23217966 eV

  energy  without entropy=    -1176.23217966  energy(sigma->0) =    -1176.23217966
 
 d Force = 0.1318878E-01[ 0.842E-02, 0.180E-01]  d Energy = 0.1311006E-01 0.787E-04
 d Force =-0.2562752E+01[-0.259E+01,-0.254E+01]  d Ewald  =-0.2562786E+01 0.341E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7935: real time    2.7973


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.013110  1 .order   -0.013189   -0.017954   -0.008424
  (g-gl).g = 0.314E-01      g.g   = 0.276E-01  gl.gl    = 0.458E-01
 g(Force)  = 0.276E-01   g(Stress)= 0.000E+00 ortho     =-0.437E-02
 gamma     =   0.68486
 trial     =   0.72814
 opt step  =   1.44187  (harmonic =   1.37182) maximal distance =0.01063598
 next E    = -1176.236234   (d E  =  -0.01716)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0374: real time    0.0653
    FEWALD:  cpu time    0.0039: real time    0.0039

 real space projection operators:
  total allocation   :      26275.67 KBytes
  max/ min on nodes  :       2200.14       2183.12

    ORTHCH:  cpu time    0.3263: real time    0.3280
     LOOP+:  cpu time  554.0912: real time  559.8301


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3156: real time    0.3164
    SETDIJ:  cpu time    2.4402: real time    2.4422
     EDDAV:  cpu time   59.0123: real time   59.4730
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1194
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.8898: real time   62.3535

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6814794E-01  (-0.3823011E+00)
 number of electron     852.0000001 magnetization       0.0000000
 augmentation part      163.9839332 magnetization       0.0006678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.41590578
  -exchange      EXHF   =      2658.10716999
  -V(xc)+E(xc)   XCENC  =      3214.54492856
  PAW double counting   =    104505.48408049  -103544.79988674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.62316167
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.16403136 eV

  energy without entropy =    -1176.16403136  energy(sigma->0) =    -1176.16403136
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3955: real time    0.3959
    SETDIJ:  cpu time    2.4775: real time    2.4943
     EDDAV:  cpu time   58.4572: real time   58.9394
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1295: real time    0.1300
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4621: real time   61.9621

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.6816836E-01  (-0.3098963E-01)
 number of electron     851.9999999 magnetization      -0.0000000
 augmentation part      163.9829101 magnetization       0.0006867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.49124365
  -exchange      EXHF   =      2658.15295755
  -V(xc)+E(xc)   XCENC  =      3214.55092914
  PAW double counting   =    104508.70137935  -103548.02148183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.66348407
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23219972 eV

  energy without entropy =    -1176.23219972  energy(sigma->0) =    -1176.23219972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3244: real time    0.3260
    SETDIJ:  cpu time    2.4400: real time    2.4425
     EDDAV:  cpu time   58.6568: real time   59.0967
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1244
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5462: real time   61.9918

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.3924579E-02  (-0.2755416E-02)
 number of electron     851.9999999 magnetization       0.0000000
 augmentation part      163.9822528 magnetization       0.0006685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.68405751
  -exchange      EXHF   =      2658.17172409
  -V(xc)+E(xc)   XCENC  =      3214.55961191
  PAW double counting   =    104511.28721712  -103550.60280430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.50655940
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23612430 eV

  energy without entropy =    -1176.23612430  energy(sigma->0) =    -1176.23612430
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3275
    SETDIJ:  cpu time    2.4414: real time    2.4505
     EDDAV:  cpu time   59.0287: real time   59.5917
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1235
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.9169: real time   62.4956

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.2627977E-03  (-0.1825406E-03)
 number of electron     851.9999998 magnetization       0.0000000
 augmentation part      163.9814661 magnetization       0.0006702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.77168562
  -exchange      EXHF   =      2658.16288214
  -V(xc)+E(xc)   XCENC  =      3214.56269136
  PAW double counting   =    104512.64346206  -103551.95345462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.41850061
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23586150 eV

  energy without entropy =    -1176.23586150  energy(sigma->0) =    -1176.23586150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3241
    SETDIJ:  cpu time    2.4253: real time    2.4447
     EDDAV:  cpu time   59.1286: real time   59.4922
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1238
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.9964: real time   62.3873

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.7050870E-04  (-0.3932290E-04)
 number of electron     851.9999998 magnetization       0.0000000
 augmentation part      163.9812855 magnetization       0.0006475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.80122503
  -exchange      EXHF   =      2658.15798381
  -V(xc)+E(xc)   XCENC  =      3214.56322954
  PAW double counting   =    104513.46651835  -103552.76907485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.39196661
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23579100 eV

  energy without entropy =    -1176.23579100  energy(sigma->0) =    -1176.23579100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3208
    SETDIJ:  cpu time    2.4257: real time    2.4360
     EDDAV:  cpu time   58.7626: real time   59.4798
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1221: real time    0.1228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6330: real time   62.3616

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) : 0.8013900E-05  (-0.1025216E-04)
 number of electron     851.9999998 magnetization       0.0000000
 augmentation part      163.9813637 magnetization       0.0006480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.80871594
  -exchange      EXHF   =      2658.15727168
  -V(xc)+E(xc)   XCENC  =      3214.56322310
  PAW double counting   =    104513.99418474  -103553.29185562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.38863475
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23578298 eV

  energy without entropy =    -1176.23578298  energy(sigma->0) =    -1176.23578298
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3228
    SETDIJ:  cpu time    2.4628: real time    2.4639
     EDDAV:  cpu time   56.5718: real time   56.8643
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.3578: real time   59.6519

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2370216E-06  (-0.2665477E-05)
 number of electron     851.9999998 magnetization       0.0000000
 augmentation part      163.9813637 magnetization       0.0006480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57906.27837908
  -Hartree energ DENC   =    -26095.81301407
  -exchange      EXHF   =      2658.15764272
  -V(xc)+E(xc)   XCENC  =      3214.56329988
  PAW double counting   =    104514.29707311  -103553.59241605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.38711261
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23578322 eV

  energy without entropy =    -1176.23578322  energy(sigma->0) =    -1176.23578322
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0714       2 -72.0577       3 -72.0955       4 -72.4961       5 -72.5399
       6 -72.1193       7 -72.4308       8 -72.4739       9 -72.0345      10 -72.0255
      11 -72.3721      12 -72.4966      13 -72.4445      14 -72.4696      15 -72.4723
      16 -72.4141      17 -72.4523      18 -72.4592      19 -72.3620      20 -72.4636
      21 -72.4663      22 -72.4759      23 -72.5072      24 -72.3705      25 -72.3296
      26 -72.4702      27 -72.0161      28 -72.4333      29 -72.4777      30 -72.4129
      31 -72.4531      32 -72.4997      33 -72.0619      34 -72.3924      35 -72.4269
      36 -63.8668      37 -64.0731      38 -64.0994      39 -64.1421      40 -64.1723
      41 -64.1818      42 -64.0948      43 -64.1081      44 -64.1259      45 -68.9697
      46 -63.8823      47 -64.6261      48 -64.2298      49 -64.1649      50 -64.1681
      51 -64.1340      52 -64.1082      53 -64.1189      54 -63.9023      55 -64.0833
      56 -64.1294      57 -64.1467      58 -64.1361      59 -64.1899      60 -64.1613
      61 -64.0726      62 -64.1600      63 -68.9743      64 -64.1446      65 -64.1860
      66 -64.6736      67 -64.1457      68 -64.2038      69 -63.9118      70 -64.0777
      71 -64.1275      72 -64.1912      73 -64.1303      74 -64.1345      75 -64.1674
      76 -64.1582      77 -64.1634      78 -64.1265      79 -63.9616      80 -64.0788
      81 -64.4038      82 -64.2231      83 -64.3313      84 -64.1986      85 -64.1487
      86 -64.1878      87 -63.9605      88 -64.0037      89 -64.1427      90 -64.2037
      91 -64.1169      92 -64.1804      93 -64.1635      94 -64.1022      95 -64.1396
      96 -64.1486      97 -64.0145      98 -64.1124      99 -64.4280     100 -63.9754
     101 -64.1790     102 -64.3359     103 -64.1104     104 -64.1876     105 -64.2540
     106 -64.0682     107 -64.1568
 
 
 
 E-fermi :   2.4013     XC(G=0):  -8.7399     alpha+bet :-12.3988

 Fermi energy:         2.4012972476

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5041      1.00000
      2     -58.4741      1.00000
      3     -58.4680      1.00000
      4     -58.4629      1.00000
      5     -58.4581      1.00000
      6     -58.4536      1.00000
      7     -58.4436      1.00000
      8     -58.4412      1.00000
      9     -58.4404      1.00000
     10     -58.4370      1.00000
     11     -58.4336      1.00000
     12     -58.4315      1.00000
     13     -58.4241      1.00000
     14     -58.4230      1.00000
     15     -58.4144      1.00000
     16     -58.4098      1.00000
     17     -58.4060      1.00000
     18     -58.3973      1.00000
     19     -58.3962      1.00000
     20     -58.3919      1.00000
     21     -58.3904      1.00000
     22     -58.3711      1.00000
     23     -58.3557      1.00000
     24     -58.3496      1.00000
     25     -58.3464      1.00000
     26     -58.3371      1.00000
     27     -58.2877      1.00000
     28     -58.1434      1.00000
     29     -58.1169      1.00000
     30     -58.1070      1.00000
     31     -58.0729      1.00000
     32     -58.0710      1.00000
     33     -58.0565      1.00000
     34     -58.0450      1.00000
     35     -58.0094      1.00000
     36     -33.3179      1.00000
     37     -33.2904      1.00000
     38     -33.2792      1.00000
     39     -33.2637      1.00000
     40     -33.2571      1.00000
     41     -33.2519      1.00000
     42     -33.2351      1.00000
     43     -33.2262      1.00000
     44     -33.2139      1.00000
     45     -33.2079      1.00000
     46     -33.2059      1.00000
     47     -33.1992      1.00000
     48     -33.1948      1.00000
     49     -33.1897      1.00000
     50     -33.1841      1.00000
     51     -33.1687      1.00000
     52     -33.1658      1.00000
     53     -33.1613      1.00000
     54     -33.1506      1.00000
     55     -33.1370      1.00000
     56     -33.1328      1.00000
     57     -33.1253      1.00000
     58     -33.1199      1.00000
     59     -33.1156      1.00000
     60     -33.1126      1.00000
     61     -33.1040      1.00000
     62     -33.0988      1.00000
     63     -33.0901      1.00000
     64     -33.0883      1.00000
     65     -33.0870      1.00000
     66     -33.0801      1.00000
     67     -33.0701      1.00000
     68     -33.0686      1.00000
     69     -33.0670      1.00000
     70     -33.0613      1.00000
     71     -33.0573      1.00000
     72     -33.0489      1.00000
     73     -33.0461      1.00000
     74     -33.0424      1.00000
     75     -33.0388      1.00000
     76     -33.0380      1.00000
     77     -33.0377      1.00000
     78     -33.0320      1.00000
     79     -33.0277      1.00000
     80     -33.0237      1.00000
     81     -33.0204      1.00000
     82     -33.0184      1.00000
     83     -33.0107      1.00000
     84     -33.0075      1.00000
     85     -33.0021      1.00000
     86     -33.0004      1.00000
     87     -32.9975      1.00000
     88     -32.9909      1.00000
     89     -32.9863      1.00000
     90     -32.9814      1.00000
     91     -32.9782      1.00000
     92     -32.9691      1.00000
     93     -32.9650      1.00000
     94     -32.9597      1.00000
     95     -32.9529      1.00000
     96     -32.9492      1.00000
     97     -32.9457      1.00000
     98     -32.9404      1.00000
     99     -32.9353      1.00000
    100     -32.9327      1.00000
    101     -32.9240      1.00000
    102     -32.9202      1.00000
    103     -32.9152      1.00000
    104     -32.9104      1.00000
    105     -32.9040      1.00000
    106     -32.9001      1.00000
    107     -32.8991      1.00000
    108     -32.8914      1.00000
    109     -32.8909      1.00000
    110     -32.8847      1.00000
    111     -32.8803      1.00000
    112     -32.8738      1.00000
    113     -32.8734      1.00000
    114     -32.8648      1.00000
    115     -32.8571      1.00000
    116     -32.8535      1.00000
    117     -32.8508      1.00000
    118     -32.8485      1.00000
    119     -32.8381      1.00000
    120     -32.8032      1.00000
    121     -32.7930      1.00000
    122     -32.7849      1.00000
    123     -32.7697      1.00000
    124     -32.7558      1.00000
    125     -32.7270      1.00000
    126     -32.7172      1.00000
    127     -32.7021      1.00000
    128     -32.6983      1.00000
    129     -32.6930      1.00000
    130     -32.6819      1.00000
    131     -32.6760      1.00000
    132     -32.6637      1.00000
    133     -32.6597      1.00000
    134     -32.6545      1.00000
    135     -32.6453      1.00000
    136     -32.6224      1.00000
    137     -32.6156      1.00000
    138     -32.5925      1.00000
    139     -32.5809      1.00000
    140     -32.5471      1.00000
    141     -26.7966      1.00000
    142     -17.1709      1.00000
    143     -16.8108      1.00000
    144     -16.8007      1.00000
    145     -16.7703      1.00000
    146     -16.7037      1.00000
    147     -16.5833      1.00000
    148     -16.5737      1.00000
    149     -16.5229      1.00000
    150     -16.5018      1.00000
    151     -16.4622      1.00000
    152     -16.4208      1.00000
    153     -16.2815      1.00000
    154     -16.2370      1.00000
    155     -16.2178      1.00000
    156     -16.1266      1.00000
    157     -16.1003      1.00000
    158     -16.0461      1.00000
    159     -15.9805      1.00000
    160     -15.9694      1.00000
    161     -15.9607      1.00000
    162     -15.9589      1.00000
    163     -15.9506      1.00000
    164     -15.9427      1.00000
    165     -15.9110      1.00000
    166     -15.9105      1.00000
    167     -15.8957      1.00000
    168     -15.8848      1.00000
    169     -15.8792      1.00000
    170     -15.8663      1.00000
    171     -15.8527      1.00000
    172     -15.8482      1.00000
    173     -15.8412      1.00000
    174     -15.8281      1.00000
    175     -15.8173      1.00000
    176     -15.8082      1.00000
    177     -15.7817      1.00000
    178     -15.7561      1.00000
    179     -15.6956      1.00000
    180     -15.6675      1.00000
    181     -15.6628      1.00000
    182     -15.6489      1.00000
    183     -15.6395      1.00000
    184     -15.6342      1.00000
    185     -15.6228      1.00000
    186     -15.6045      1.00000
    187     -15.5798      1.00000
    188     -15.5622      1.00000
    189     -15.5558      1.00000
    190     -15.5429      1.00000
    191     -15.5320      1.00000
    192     -15.5221      1.00000
    193     -15.5118      1.00000
    194     -15.4980      1.00000
    195     -15.4831      1.00000
    196     -15.4762      1.00000
    197     -15.4688      1.00000
    198     -15.4598      1.00000
    199     -15.4448      1.00000
    200     -15.4339      1.00000
    201     -15.4219      1.00000
    202     -15.4082      1.00000
    203     -15.3983      1.00000
    204     -15.3731      1.00000
    205     -15.3472      1.00000
    206     -15.3263      1.00000
    207     -15.2895      1.00000
    208     -15.1665      1.00000
    209     -15.1178      1.00000
    210     -15.0847      1.00000
    211     -15.0488      1.00000
    212     -13.2718      1.00000
    213      -6.5747      1.00000
    214      -6.1832      1.00000
    215      -4.4184      1.00000
    216      -3.0526      1.00000
    217      -3.0267      1.00000
    218      -3.0099      1.00000
    219      -2.9852      1.00000
    220      -2.9817      1.00000
    221      -2.9699      1.00000
    222      -2.9655      1.00000
    223      -2.9535      1.00000
    224      -2.9264      1.00000
    225      -2.9042      1.00000
    226      -2.9018      1.00000
    227      -2.8903      1.00000
    228      -2.8516      1.00000
    229      -2.8467      1.00000
    230      -2.8415      1.00000
    231      -2.7987      1.00000
    232      -2.7688      1.00000
    233      -2.7457      1.00000
    234      -2.7317      1.00000
    235      -2.6397      1.00000
    236      -2.5115      1.00000
    237      -2.4899      1.00000
    238      -2.4238      1.00000
    239      -2.3802      1.00000
    240      -2.3697      1.00000
    241      -2.3225      1.00000
    242      -2.3185      1.00000
    243      -2.2658      1.00000
    244      -2.1729      1.00000
    245      -2.1568      1.00000
    246      -2.1264      1.00000
    247      -2.0947      1.00000
    248      -1.9932      1.00000
    249      -1.9861      1.00000
    250      -1.9792      1.00000
    251      -1.9422      1.00000
    252      -1.9320      1.00000
    253      -1.9274      1.00000
    254      -1.9190      1.00000
    255      -1.9144      1.00000
    256      -1.9053      1.00000
    257      -1.8897      1.00000
    258      -1.8840      1.00000
    259      -1.8710      1.00000
    260      -1.8570      1.00000
    261      -1.8333      1.00000
    262      -1.8137      1.00000
    263      -1.7839      1.00000
    264      -1.7789      1.00000
    265      -1.7610      1.00000
    266      -1.7393      1.00000
    267      -1.7212      1.00000
    268      -1.7075      1.00000
    269      -1.6966      1.00000
    270      -1.6600      1.00000
    271      -1.6516      1.00000
    272      -1.6457      1.00000
    273      -1.6321      1.00000
    274      -1.6089      1.00000
    275      -1.5941      1.00000
    276      -1.5746      1.00000
    277      -1.5613      1.00000
    278      -1.4592      1.00000
    279      -1.4384      1.00000
    280      -1.4178      1.00000
    281      -1.3966      1.00000
    282      -1.3664      1.00000
    283      -1.3559      1.00000
    284      -1.3218      1.00000
    285      -1.3010      1.00000
    286      -1.2918      1.00000
    287      -1.2694      1.00000
    288      -1.2576      1.00000
    289      -1.2363      1.00000
    290      -1.2210      1.00000
    291      -1.2156      1.00000
    292      -1.2111      1.00000
    293      -1.1854      1.00000
    294      -1.1647      1.00000
    295      -1.1531      1.00000
    296      -1.1487      1.00000
    297      -1.1345      1.00000
    298      -1.1253      1.00000
    299      -1.1198      1.00000
    300      -1.0978      1.00000
    301      -1.0823      1.00000
    302      -1.0756      1.00000
    303      -1.0601      1.00000
    304      -1.0513      1.00000
    305      -1.0420      1.00000
    306      -1.0182      1.00000
    307      -1.0151      1.00000
    308      -0.9847      1.00000
    309      -0.9730      1.00000
    310      -0.9665      1.00000
    311      -0.9532      1.00000
    312      -0.9473      1.00000
    313      -0.9383      1.00000
    314      -0.9152      1.00000
    315      -0.9055      1.00000
    316      -0.8922      1.00000
    317      -0.8485      1.00000
    318      -0.8134      1.00000
    319      -0.7938      1.00000
    320      -0.7573      1.00000
    321      -0.7163      1.00000
    322      -0.7120      1.00000
    323      -0.6252      1.00000
    324      -0.5911      1.00000
    325      -0.5558      1.00000
    326      -0.5186      1.00000
    327      -0.4949      1.00000
    328      -0.3335      1.00000
    329      -0.2784      1.00000
    330      -0.2314      1.00000
    331      -0.2220      1.00000
    332      -0.2027      1.00000
    333      -0.1702      1.00000
    334      -0.1470      1.00000
    335      -0.1301      1.00000
    336      -0.1086      1.00000
    337      -0.1036      1.00000
    338      -0.0844      1.00000
    339      -0.0733      1.00000
    340      -0.0484      1.00000
    341      -0.0374      1.00000
    342      -0.0369      1.00000
    343      -0.0217      1.00000
    344      -0.0126      1.00000
    345       0.0519      1.00000
    346       0.0777      1.00000
    347       0.1140      1.00000
    348       0.1347      1.00000
    349       0.1657      1.00000
    350       0.2950      1.00000
    351       0.3375      1.00000
    352       0.3619      1.00000
    353       0.3816      1.00000
    354       0.3990      1.00000
    355       0.4104      1.00000
    356       0.4479      1.00000
    357       0.4628      1.00000
    358       0.4852      1.00000
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    427       5.0343      0.00000
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    567      10.2309      0.00000
    568      10.2326      0.00000
 Fermi energy:         2.4012972476

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5043      1.00000
      2     -58.4741      1.00000
      3     -58.4677      1.00000
      4     -58.4629      1.00000
      5     -58.4581      1.00000
      6     -58.4537      1.00000
      7     -58.4436      1.00000
      8     -58.4412      1.00000
      9     -58.4404      1.00000
     10     -58.4370      1.00000
     11     -58.4337      1.00000
     12     -58.4315      1.00000
     13     -58.4241      1.00000
     14     -58.4230      1.00000
     15     -58.4144      1.00000
     16     -58.4098      1.00000
     17     -58.4060      1.00000
     18     -58.3968      1.00000
     19     -58.3963      1.00000
     20     -58.3919      1.00000
     21     -58.3904      1.00000
     22     -58.3712      1.00000
     23     -58.3564      1.00000
     24     -58.3496      1.00000
     25     -58.3463      1.00000
     26     -58.3372      1.00000
     27     -58.2877      1.00000
     28     -58.1445      1.00000
     29     -58.1181      1.00000
     30     -58.1065      1.00000
     31     -58.0725      1.00000
     32     -58.0711      1.00000
     33     -58.0549      1.00000
     34     -58.0430      1.00000
     35     -58.0118      1.00000
     36     -33.3179      1.00000
     37     -33.2903      1.00000
     38     -33.2792      1.00000
     39     -33.2637      1.00000
     40     -33.2571      1.00000
     41     -33.2519      1.00000
     42     -33.2351      1.00000
     43     -33.2263      1.00000
     44     -33.2139      1.00000
     45     -33.2079      1.00000
     46     -33.2059      1.00000
     47     -33.1992      1.00000
     48     -33.1948      1.00000
     49     -33.1897      1.00000
     50     -33.1841      1.00000
     51     -33.1686      1.00000
     52     -33.1658      1.00000
     53     -33.1614      1.00000
     54     -33.1506      1.00000
     55     -33.1370      1.00000
     56     -33.1328      1.00000
     57     -33.1254      1.00000
     58     -33.1199      1.00000
     59     -33.1155      1.00000
     60     -33.1126      1.00000
     61     -33.1041      1.00000
     62     -33.0987      1.00000
     63     -33.0901      1.00000
     64     -33.0883      1.00000
     65     -33.0869      1.00000
     66     -33.0801      1.00000
     67     -33.0700      1.00000
     68     -33.0685      1.00000
     69     -33.0670      1.00000
     70     -33.0612      1.00000
     71     -33.0573      1.00000
     72     -33.0488      1.00000
     73     -33.0461      1.00000
     74     -33.0424      1.00000
     75     -33.0390      1.00000
     76     -33.0381      1.00000
     77     -33.0378      1.00000
     78     -33.0320      1.00000
     79     -33.0277      1.00000
     80     -33.0238      1.00000
     81     -33.0204      1.00000
     82     -33.0187      1.00000
     83     -33.0108      1.00000
     84     -33.0075      1.00000
     85     -33.0022      1.00000
     86     -33.0005      1.00000
     87     -32.9976      1.00000
     88     -32.9909      1.00000
     89     -32.9863      1.00000
     90     -32.9814      1.00000
     91     -32.9783      1.00000
     92     -32.9690      1.00000
     93     -32.9650      1.00000
     94     -32.9597      1.00000
     95     -32.9529      1.00000
     96     -32.9492      1.00000
     97     -32.9457      1.00000
     98     -32.9404      1.00000
     99     -32.9353      1.00000
    100     -32.9327      1.00000
    101     -32.9240      1.00000
    102     -32.9202      1.00000
    103     -32.9153      1.00000
    104     -32.9105      1.00000
    105     -32.9041      1.00000
    106     -32.9003      1.00000
    107     -32.8991      1.00000
    108     -32.8919      1.00000
    109     -32.8909      1.00000
    110     -32.8849      1.00000
    111     -32.8803      1.00000
    112     -32.8743      1.00000
    113     -32.8735      1.00000
    114     -32.8642      1.00000
    115     -32.8571      1.00000
    116     -32.8535      1.00000
    117     -32.8508      1.00000
    118     -32.8476      1.00000
    119     -32.8379      1.00000
    120     -32.8032      1.00000
    121     -32.7933      1.00000
    122     -32.7848      1.00000
    123     -32.7694      1.00000
    124     -32.7562      1.00000
    125     -32.7266      1.00000
    126     -32.7177      1.00000
    127     -32.7025      1.00000
    128     -32.6988      1.00000
    129     -32.6932      1.00000
    130     -32.6822      1.00000
    131     -32.6752      1.00000
    132     -32.6638      1.00000
    133     -32.6592      1.00000
    134     -32.6539      1.00000
    135     -32.6435      1.00000
    136     -32.6233      1.00000
    137     -32.6158      1.00000
    138     -32.5931      1.00000
    139     -32.5804      1.00000
    140     -32.5482      1.00000
    141     -26.7970      1.00000
    142     -17.1708      1.00000
    143     -16.8108      1.00000
    144     -16.8006      1.00000
    145     -16.7704      1.00000
    146     -16.7035      1.00000
    147     -16.5837      1.00000
    148     -16.5728      1.00000
    149     -16.5229      1.00000
    150     -16.5019      1.00000
    151     -16.4625      1.00000
    152     -16.4200      1.00000
    153     -16.2814      1.00000
    154     -16.2368      1.00000
    155     -16.2179      1.00000
    156     -16.1266      1.00000
    157     -16.1004      1.00000
    158     -16.0462      1.00000
    159     -15.9805      1.00000
    160     -15.9695      1.00000
    161     -15.9613      1.00000
    162     -15.9588      1.00000
    163     -15.9491      1.00000
    164     -15.9428      1.00000
    165     -15.9109      1.00000
    166     -15.9105      1.00000
    167     -15.8957      1.00000
    168     -15.8854      1.00000
    169     -15.8781      1.00000
    170     -15.8658      1.00000
    171     -15.8529      1.00000
    172     -15.8484      1.00000
    173     -15.8409      1.00000
    174     -15.8281      1.00000
    175     -15.8178      1.00000
    176     -15.8080      1.00000
    177     -15.7813      1.00000
    178     -15.7560      1.00000
    179     -15.6957      1.00000
    180     -15.6671      1.00000
    181     -15.6620      1.00000
    182     -15.6487      1.00000
    183     -15.6395      1.00000
    184     -15.6335      1.00000
    185     -15.6228      1.00000
    186     -15.6050      1.00000
    187     -15.5799      1.00000
    188     -15.5619      1.00000
    189     -15.5551      1.00000
    190     -15.5436      1.00000
    191     -15.5312      1.00000
    192     -15.5224      1.00000
    193     -15.5115      1.00000
    194     -15.4977      1.00000
    195     -15.4831      1.00000
    196     -15.4753      1.00000
    197     -15.4686      1.00000
    198     -15.4595      1.00000
    199     -15.4447      1.00000
    200     -15.4341      1.00000
    201     -15.4214      1.00000
    202     -15.4086      1.00000
    203     -15.4000      1.00000
    204     -15.3730      1.00000
    205     -15.3468      1.00000
    206     -15.3270      1.00000
    207     -15.2895      1.00000
    208     -15.1733      1.00000
    209     -15.1221      1.00000
    210     -15.0824      1.00000
    211     -15.0398      1.00000
    212     -13.2726      1.00000
    213      -6.5825      1.00000
    214      -6.1874      1.00000
    215      -4.4083      1.00000
    216      -3.0530      1.00000
    217      -3.0272      1.00000
    218      -3.0101      1.00000
    219      -2.9857      1.00000
    220      -2.9810      1.00000
    221      -2.9698      1.00000
    222      -2.9662      1.00000
    223      -2.9533      1.00000
    224      -2.9267      1.00000
    225      -2.9042      1.00000
    226      -2.9017      1.00000
    227      -2.8901      1.00000
    228      -2.8510      1.00000
    229      -2.8467      1.00000
    230      -2.8417      1.00000
    231      -2.7989      1.00000
    232      -2.7689      1.00000
    233      -2.7459      1.00000
    234      -2.7315      1.00000
    235      -2.6398      1.00000
    236      -2.5126      1.00000
    237      -2.4889      1.00000
    238      -2.4237      1.00000
    239      -2.3808      1.00000
    240      -2.3684      1.00000
    241      -2.3219      1.00000
    242      -2.3186      1.00000
    243      -2.2653      1.00000
    244      -2.1751      1.00000
    245      -2.1560      1.00000
    246      -2.1252      1.00000
    247      -2.0944      1.00000
    248      -1.9928      1.00000
    249      -1.9863      1.00000
    250      -1.9788      1.00000
    251      -1.9426      1.00000
    252      -1.9319      1.00000
    253      -1.9277      1.00000
    254      -1.9191      1.00000
    255      -1.9129      1.00000
    256      -1.9033      1.00000
    257      -1.8900      1.00000
    258      -1.8842      1.00000
    259      -1.8709      1.00000
    260      -1.8568      1.00000
    261      -1.8330      1.00000
    262      -1.8133      1.00000
    263      -1.7836      1.00000
    264      -1.7789      1.00000
    265      -1.7609      1.00000
    266      -1.7390      1.00000
    267      -1.7212      1.00000
    268      -1.7074      1.00000
    269      -1.6963      1.00000
    270      -1.6597      1.00000
    271      -1.6519      1.00000
    272      -1.6443      1.00000
    273      -1.6329      1.00000
    274      -1.6095      1.00000
    275      -1.5934      1.00000
    276      -1.5751      1.00000
    277      -1.5627      1.00000
    278      -1.4603      1.00000
    279      -1.4366      1.00000
    280      -1.4184      1.00000
    281      -1.3961      1.00000
    282      -1.3658      1.00000
    283      -1.3564      1.00000
    284      -1.3228      1.00000
    285      -1.3008      1.00000
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    288      -1.2573      1.00000
    289      -1.2356      1.00000
    290      -1.2217      1.00000
    291      -1.2159      1.00000
    292      -1.2117      1.00000
    293      -1.1855      1.00000
    294      -1.1649      1.00000
    295      -1.1529      1.00000
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    297      -1.1353      1.00000
    298      -1.1254      1.00000
    299      -1.1193      1.00000
    300      -1.0971      1.00000
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    387       1.2437      1.00000
    388       1.2630      1.00000
    389       1.2943      1.00000
    390       1.3000      1.00000
    391       1.3148      1.00000
    392       1.3214      1.00000
    393       1.3634      1.00000
    394       1.3691      1.00000
    395       1.3769      1.00000
    396       1.3907      1.00000
    397       1.3958      1.00000
    398       1.3985      1.00000
    399       1.4117      1.00000
    400       1.4250      1.00000
    401       1.4418      1.00000
    402       1.4476      1.00000
    403       1.4522      1.00000
    404       1.4930      1.00000
    405       1.5106      1.00000
    406       1.5490      1.00000
    407       1.5637      1.00000
    408       1.5895      1.00000
    409       1.6133      1.00000
    410       1.6451      1.00000
    411       1.6608      1.00000
    412       1.6773      1.00000
    413       1.7738      1.00000
    414       1.8625      1.00000
    415       1.9060      1.00000
    416       1.9362      1.00000
    417       1.9579      1.00000
    418       1.9745      1.00000
    419       1.9756      1.00000
    420       1.9904      1.00000
    421       2.0109      1.00000
    422       2.0218      1.00000
    423       2.0809      1.00000
    424       2.1271      1.00000
    425       2.1433      1.00000
    426       2.1585      1.00000
    427       5.0568      0.00000
    428       6.0259      0.00000
    429       6.3649      0.00000
    430       6.4589      0.00000
    431       6.7515      0.00000
    432       6.8930      0.00000
    433       6.9069      0.00000
    434       6.9208      0.00000
    435       6.9497      0.00000
    436       6.9596      0.00000
    437       6.9687      0.00000
    438       6.9863      0.00000
    439       6.9952      0.00000
    440       7.0620      0.00000
    441       7.0869      0.00000
    442       7.0945      0.00000
    443       7.0981      0.00000
    444       7.1098      0.00000
    445       7.1193      0.00000
    446       7.1338      0.00000
    447       7.1410      0.00000
    448       7.1539      0.00000
    449       7.1605      0.00000
    450       7.1779      0.00000
    451       7.1910      0.00000
    452       7.1961      0.00000
    453       7.2098      0.00000
    454       7.2289      0.00000
    455       7.2610      0.00000
    456       7.2699      0.00000
    457       7.2739      0.00000
    458       7.2807      0.00000
    459       7.2930      0.00000
    460       7.3129      0.00000
    461       7.3330      0.00000
    462       7.3518      0.00000
    463       7.3638      0.00000
    464       7.3895      0.00000
    465       7.4031      0.00000
    466       7.4292      0.00000
    467       7.4338      0.00000
    468       7.4399      0.00000
    469       7.4572      0.00000
    470       7.4741      0.00000
    471       7.4882      0.00000
    472       7.5101      0.00000
    473       7.5214      0.00000
    474       7.5431      0.00000
    475       7.5557      0.00000
    476       7.5644      0.00000
    477       7.5804      0.00000
    478       7.6000      0.00000
    479       7.6138      0.00000
    480       7.6180      0.00000
    481       7.6265      0.00000
    482       7.6349      0.00000
    483       7.6661      0.00000
    484       7.6847      0.00000
    485       7.6910      0.00000
    486       7.7189      0.00000
    487       7.7398      0.00000
    488       7.7665      0.00000
    489       7.7815      0.00000
    490       7.8738      0.00000
    491       7.8743      0.00000
    492       7.8842      0.00000
    493       7.8879      0.00000
    494       7.9088      0.00000
    495       7.9171      0.00000
    496       7.9502      0.00000
    497       7.9672      0.00000
    498       7.9682      0.00000
    499       7.9793      0.00000
    500       7.9964      0.00000
    501       8.0268      0.00000
    502       8.0562      0.00000
    503       8.0585      0.00000
    504       8.1049      0.00000
    505       8.1751      0.00000
    506       8.2478      0.00000
    507       8.2772      0.00000
    508       8.2918      0.00000
    509       8.3061      0.00000
    510       8.3438      0.00000
    511       8.3463      0.00000
    512       8.3831      0.00000
    513       8.3906      0.00000
    514       8.3989      0.00000
    515       8.4072      0.00000
    516       8.4289      0.00000
    517       8.4561      0.00000
    518       8.4644      0.00000
    519       8.4885      0.00000
    520       8.5117      0.00000
    521       8.5774      0.00000
    522       8.5978      0.00000
    523       8.6092      0.00000
    524       8.6533      0.00000
    525       8.6693      0.00000
    526       8.7414      0.00000
    527       8.8351      0.00000
    528       8.8487      0.00000
    529       8.8869      0.00000
    530       8.9052      0.00000
    531       8.9563      0.00000
    532       8.9880      0.00000
    533       9.0204      0.00000
    534       9.0320      0.00000
    535       9.0554      0.00000
    536       9.1162      0.00000
    537       9.1603      0.00000
    538       9.1911      0.00000
    539       9.2049      0.00000
    540       9.2302      0.00000
    541       9.2393      0.00000
    542       9.2706      0.00000
    543       9.2843      0.00000
    544       9.3626      0.00000
    545       9.3699      0.00000
    546       9.5032      0.00000
    547       9.5556      0.00000
    548       9.6947      0.00000
    549       9.7135      0.00000
    550       9.7900      0.00000
    551       9.8254      0.00000
    552       9.8323      0.00000
    553       9.8542      0.00000
    554       9.8973      0.00000
    555       9.9092      0.00000
    556       9.9221      0.00000
    557       9.9427      0.00000
    558       9.9788      0.00000
    559       9.9830      0.00000
    560      10.0199      0.00000
    561      10.0647      0.00000
    562      10.0747      0.00000
    563      10.1042      0.00000
    564      10.1440      0.00000
    565      10.1728      0.00000
    566      10.2056      0.00000
    567      10.2284      0.00000
    568      10.2352      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.844 -19.122   0.022   0.009  -0.001  -0.028  -0.009   0.001
-19.122   7.096   0.014   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.014 -23.096   0.042  -0.003   7.501  -0.030   0.002
  0.009   0.003   0.042 -23.144  -0.002  -0.030   7.536   0.001
 -0.001  -0.001  -0.003  -0.002 -23.146   0.002   0.001   7.538
 -0.028   0.002   7.501  -0.030   0.002   6.416   0.013  -0.001
 -0.009   0.001  -0.030   7.536   0.001   0.013   6.399  -0.001
  0.001  -0.000   0.002   0.001   7.538  -0.001  -0.001   6.395
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.013  -0.009  -0.041  -0.014  -0.001   0.024   0.004   0.001
 -0.002  -0.001  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.024  -0.000  -0.014  -0.019   0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.016  -0.011  -0.051  -0.017  -0.001   0.029   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.844 -19.121   0.022   0.009  -0.001  -0.029  -0.010   0.001
-19.121   7.096   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.013 -23.095   0.042  -0.003   7.500  -0.030   0.002
  0.009   0.003   0.042 -23.143  -0.002  -0.030   7.536   0.001
 -0.001  -0.001  -0.003  -0.002 -23.146   0.002   0.001   7.538
 -0.029   0.002   7.500  -0.030   0.002   6.417   0.013  -0.001
 -0.010   0.001  -0.030   7.536   0.001   0.013   6.400  -0.000
  0.001  -0.000   0.002   0.001   7.538  -0.001  -0.000   6.395
 -0.002  -0.001  -0.002  -0.000   0.013   0.001  -0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015  -0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002  -0.000   0.001  -0.003
 -0.013  -0.009  -0.042  -0.015  -0.001   0.024   0.005   0.001
 -0.002  -0.001  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.051  -0.018  -0.001   0.030   0.006   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.016  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.121  -0.014   0.006  -0.029   0.524  -0.294   0.011  -0.313   0.019  -0.326   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.004  -0.082   0.043   0.001   0.096  -0.003   0.072  -0.036
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081   0.000   0.001  -0.000   0.017  -0.000   0.063  -0.001  -0.001  -0.015
 -0.000   0.000   0.000   0.000   1.963  -0.000   0.000  -0.082   0.021   0.002  -0.003   0.049   0.000  -0.020  -0.001   0.002
 -0.001  -0.121  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.021  -0.461   0.212   0.009   0.466  -0.013   0.295  -0.132
 -0.000  -0.014   0.003  -0.081   0.000   0.024   0.192   0.000   0.008  -0.046   0.052  -0.001   0.306  -0.005   0.027  -0.031
  0.000   0.006  -0.000   0.000  -0.082  -0.002   0.000   0.208   0.048   0.010  -0.014   0.316   0.005  -0.037  -0.006   0.010
 -0.002  -0.029   0.004   0.001   0.021   0.021   0.008   0.048   3.179  -0.039   0.051   0.605   0.180  -1.898   0.021  -0.036
  0.038   0.524  -0.082  -0.000   0.002  -0.461  -0.046   0.010  -0.039   4.334  -0.686  -0.033  -1.381   0.022  -2.698   0.432
 -0.016  -0.294   0.043   0.017  -0.003   0.212   0.052  -0.014   0.051  -0.686   8.527   0.030   0.508  -0.036   0.429  -5.554
 -0.000   0.011   0.001  -0.000   0.049   0.009  -0.001   0.316   0.605  -0.033   0.030   3.279   0.051  -0.385   0.019  -0.021
 -0.032  -0.313   0.096   0.063   0.000   0.466   0.306   0.005   0.180  -1.381   0.508   0.051  10.449  -0.124   0.899  -0.351
  0.002   0.019  -0.003  -0.001  -0.020  -0.013  -0.005  -0.037  -1.898   0.022  -0.036  -0.385  -0.124   1.138  -0.013   0.025
 -0.034  -0.326   0.072  -0.001  -0.001   0.295   0.027  -0.006   0.021  -2.698   0.429   0.019   0.899  -0.013   1.707  -0.283
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.031   0.010  -0.036   0.432  -5.554  -0.021  -0.351   0.025  -0.283   3.661
  0.000  -0.008  -0.001   0.000  -0.046  -0.006   0.001  -0.210  -0.387   0.019  -0.021  -2.084  -0.035   0.250  -0.012   0.014
  0.027   0.196  -0.081  -0.056  -0.000  -0.296  -0.211  -0.004  -0.124   0.897  -0.353  -0.035  -6.927   0.087  -0.603   0.249
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.699  10.247
    2        2.255   6.326   1.790  10.371
    3        2.255   6.327   1.789  10.370
    4        2.229   6.319   1.615  10.164
    5        2.229   6.318   1.614  10.161
    6        2.231   6.315   1.695  10.242
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.617  10.166
    9        2.251   6.326   1.770  10.347
   10        2.236   6.317   1.677  10.230
   11        2.232   6.305   1.677  10.213
   12        2.231   6.321   1.629  10.181
   13        2.231   6.324   1.622  10.177
   14        2.231   6.321   1.623  10.175
   15        2.228   6.315   1.623  10.167
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.617  10.166
   18        2.235   6.337   1.661  10.233
   19        2.233   6.327   1.646  10.206
   20        2.233   6.326   1.633  10.193
   21        2.234   6.328   1.634  10.196
   22        2.228   6.314   1.617  10.159
   23        2.229   6.316   1.616  10.160
   24        2.233   6.328   1.647  10.208
   25        2.230   6.320   1.616  10.166
   26        2.227   6.313   1.615  10.155
   27        2.252   6.327   1.773  10.352
   28        2.230   6.318   1.629  10.177
   29        2.231   6.323   1.629  10.182
   30        2.232   6.302   1.682  10.217
   31        2.230   6.319   1.620  10.169
   32        2.229   6.319   1.619  10.168
   33        2.235   6.315   1.672  10.222
   34        2.229   6.317   1.614  10.161
   35        2.232   6.324   1.625  10.180
   36        1.588   3.537   0.000   5.125
   37        1.580   3.529   0.000   5.109
   38        1.575   3.528   0.000   5.103
   39        1.576   3.553   0.000   5.128
   40        1.576   3.552   0.000   5.128
   41        1.577   3.554   0.000   5.131
   42        1.575   3.550   0.000   5.125
   43        1.576   3.551   0.000   5.127
   44        1.577   3.553   0.000   5.130
   45        1.619   3.361   0.000   4.979
   46        1.596   3.498   0.000   5.095
   47        1.583   3.563   0.000   5.147
   48        1.575   3.551   0.000   5.126
   49        1.575   3.551   0.000   5.125
   50        1.576   3.550   0.000   5.125
   51        1.576   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.576   3.552   0.000   5.128
   56        1.576   3.553   0.000   5.129
   57        1.576   3.529   0.000   5.105
   58        1.577   3.554   0.000   5.131
   59        1.577   3.553   0.000   5.130
   60        1.581   3.529   0.000   5.110
   61        1.576   3.547   0.000   5.123
   62        1.576   3.551   0.000   5.127
   63        1.620   3.351   0.000   4.971
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.123
   66        1.583   3.563   0.000   5.145
   67        1.576   3.549   0.000   5.125
   68        1.576   3.552   0.000   5.128
   69        1.596   3.498   0.000   5.095
   70        1.576   3.553   0.000   5.129
   71        1.574   3.548   0.000   5.122
   72        1.577   3.551   0.000   5.128
   73        1.577   3.556   0.000   5.133
   74        1.576   3.553   0.000   5.129
   75        1.575   3.545   0.000   5.120
   76        1.575   3.550   0.000   5.126
   77        1.576   3.553   0.000   5.129
   78        1.577   3.554   0.000   5.131
   79        1.575   3.550   0.000   5.125
   80        1.576   3.548   0.000   5.124
   81        1.580   3.545   0.000   5.125
   82        1.577   3.560   0.000   5.138
   83        1.579   3.568   0.000   5.147
   84        1.576   3.551   0.000   5.127
   85        1.576   3.551   0.000   5.127
   86        1.576   3.552   0.000   5.128
   87        1.577   3.548   0.000   5.125
   88        1.576   3.547   0.000   5.122
   89        1.577   3.554   0.000   5.132
   90        1.577   3.553   0.000   5.131
   91        1.577   3.554   0.000   5.131
   92        1.575   3.549   0.000   5.124
   93        1.576   3.554   0.000   5.129
   94        1.576   3.548   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.578   3.555   0.000   5.133
   97        1.576   3.555   0.000   5.131
   98        1.575   3.547   0.000   5.122
   99        1.580   3.546   0.000   5.126
  100        1.577   3.551   0.000   5.128
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.145
  103        1.577   3.553   0.000   5.130
  104        1.576   3.553   0.000   5.129
  105        1.578   3.563   0.000   5.141
  106        1.576   3.550   0.000   5.126
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.839 476.341  57.842 726.022



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.001   0.002
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.008   0.000   0.008
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.012   0.000  -0.013
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.000   0.002
 
    CHARGE:  cpu time    0.1243: real time    0.1245
    FORLOC:  cpu time    0.0329: real time    0.0332
    FORHF :  cpu time  118.0300: real time  120.1842
    FORNL :  cpu time    0.8542: real time    0.8565
    STRESS:  cpu time    2.4905: real time    2.5117
    FORCOR:  cpu time    0.3520: real time    0.3546
    FORHAR:  cpu time    0.0439: real time    0.0440
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21494.29229-21489.27914-14923.22775   206.34307   309.94803   320.37454
  Hartree  7276.86387  7274.49336 11544.46082    85.56390   190.08701   199.13940
  E(xc)   -3311.26602 -3311.20203 -3310.01500     0.36773     0.24185     0.23827
  Local     -65.51625   -66.03724-10850.26977  -268.46457  -490.32011  -510.86619
  n-local -1039.57231 -1039.90091 -1037.46343    -2.43873    -2.35289    -2.60530
  augment  2305.87689  2305.78413  2302.37593    -1.31985     0.08717     0.25103
  Kinetic 15838.68149 15835.55503 15792.47445   -18.83989    -6.09506    -4.27602
  Fock    -2681.48098 -2681.49297 -2681.97826    -0.67193    -1.01011    -1.05305
  -------------------------------------------------------------------------------------
  Total      -1.46238    -2.83655     5.60023     0.53974     0.58589     1.20269
  in kB      -1.90825    -3.70139     7.30767     0.70430     0.76452     1.56937
  external pressure =        0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.738E+01 0.874E+02 -.816E+01   0.737E+01 -.883E+02 0.834E+01   0.118E+00 -.273E+01 -.567E+00   -.671E-02 0.539E-02 0.351E-02
   0.175E+02 -.194E+03 0.109E+02   -.177E+02 0.191E+03 -.125E+02   -.566E-01 -.200E+01 -.160E+01   -.524E-02 0.676E-02 -.172E-03
   0.188E+03 -.124E+02 -.189E+02   -.185E+03 0.126E+02 0.204E+02   0.187E+01 0.155E+00 0.161E+01   0.665E-02 -.633E-02 -.247E-02
   0.265E+02 0.543E+02 -.544E-01   -.267E+02 -.542E+02 0.421E-01   0.874E-01 0.951E-01 0.110E+00   0.469E-02 0.773E-02 0.266E-02
   0.451E+02 -.485E+02 -.103E+01   -.450E+02 0.482E+02 0.988E+00   0.392E+00 -.121E+00 0.450E-01   0.423E-02 0.195E-02 0.149E-02
   -.842E+02 0.851E+01 0.354E+01   0.851E+02 -.855E+01 -.401E+01   0.265E+01 -.568E-01 0.503E+00   0.323E-02 -.122E-01 0.361E-03
   -.157E+02 0.158E+02 -.272E+01   0.162E+02 -.160E+02 0.274E+01   0.266E+00 -.354E+00 -.392E-01   0.239E-02 0.649E-02 0.258E-02
   -.564E+02 -.347E+02 -.349E+01   0.565E+02 0.348E+02 0.351E+01   0.451E-01 -.650E-01 -.916E-01   0.349E-02 0.509E-02 -.177E-02
   0.137E+02 0.857E+01 -.294E+03   -.142E+02 -.793E+01 0.291E+03   -.401E+00 0.153E+01 -.159E+01   -.787E-02 -.782E-02 -.376E-02
   -.130E+01 0.789E+02 -.152E+03   0.115E+01 -.807E+02 0.154E+03   -.142E+00 -.173E+01 0.110E+01   -.700E-02 -.752E-02 0.714E-03
   0.285E+01 -.102E+03 -.405E+02   -.317E+01 0.996E+02 0.396E+02   -.724E-01 -.236E+01 -.116E+00   -.538E-02 0.148E-01 -.269E-02
   0.443E+02 -.331E+02 -.471E+02   -.443E+02 0.332E+02 0.473E+02   -.999E-01 0.213E-02 0.111E+00   0.242E-02 -.184E-02 -.205E-02
   0.384E+02 0.277E+02 -.628E+02   -.387E+02 -.279E+02 0.626E+02   -.167E+00 -.159E+00 -.398E+00   0.550E-02 -.414E-02 -.233E-02
   0.234E+02 0.252E+01 -.176E+02   -.232E+02 -.252E+01 0.176E+02   0.219E+00 -.162E+00 0.312E-01   0.246E-02 0.813E-02 -.345E-02
   -.471E+02 -.249E+02 -.323E+02   0.470E+02 0.249E+02 0.327E+02   -.141E+00 0.316E-01 0.371E+00   0.341E-02 -.682E-02 -.366E-05
   -.151E+02 0.265E+02 -.362E+02   0.155E+02 -.266E+02 0.360E+02   0.714E-01 -.116E+00 -.179E+00   0.726E-03 -.485E-02 -.476E-02
   -.234E+02 0.244E+01 -.121E+02   0.235E+02 -.246E+01 0.120E+02   0.238E-01 0.226E-01 0.118E+00   0.108E-02 0.965E-02 -.288E-02
   0.294E+02 -.311E+02 0.221E+01   -.286E+02 0.303E+02 -.223E+01   0.589E+00 -.634E+00 -.727E-01   -.607E-02 -.745E-02 -.118E-02
   0.328E+00 0.182E+02 0.898E+01   -.861E+00 -.173E+02 -.868E+01   -.807E+00 0.552E+00 0.224E+00   0.241E-02 -.571E-02 -.207E-02
   0.227E+02 0.959E+00 0.142E+01   -.227E+02 -.105E+01 -.138E+01   0.109E+00 -.167E+00 0.196E+00   0.119E-02 0.144E-01 -.851E-03
   0.691E+01 -.230E+02 0.623E+01   -.685E+01 0.230E+02 -.631E+01   0.111E+00 -.713E-02 -.136E+00   0.102E-01 -.539E-02 0.180E-02
   0.362E+01 0.238E+02 0.190E+02   -.371E+01 -.235E+02 -.189E+02   -.697E-01 0.179E+00 0.190E+00   0.741E-02 -.101E-02 -.415E-03
   -.426E+01 0.777E+00 -.227E+01   0.431E+01 -.966E+00 0.229E+01   0.352E-01 0.981E-02 -.644E-01   0.714E-02 0.616E-02 -.130E-02
   -.169E+02 -.213E+01 -.274E+01   0.160E+02 0.282E+01 0.233E+01   -.610E+00 0.752E+00 -.185E+00   -.170E-02 -.825E-02 0.181E-02
   0.226E+01 0.240E+01 0.554E+01   -.201E+01 -.248E+01 -.571E+01   0.230E+00 -.235E+00 0.986E-02   -.788E-02 -.621E-02 -.385E-02
   -.215E+02 0.274E+01 -.152E+02   0.213E+02 -.286E+01 0.151E+02   -.148E+00 0.127E+00 -.131E+00   -.465E-02 0.109E-01 -.124E-02
   -.111E+02 -.194E+02 0.294E+03   0.104E+02 0.198E+02 -.291E+03   -.158E+01 0.190E+00 0.143E+01   -.974E-02 -.109E-01 0.986E-03
   0.228E+02 0.503E+02 0.286E+02   -.229E+02 -.503E+02 -.289E+02   0.689E-01 -.190E-01 -.433E+00   -.110E-02 0.879E-02 -.609E-03
   0.290E+02 -.489E+02 0.479E+02   -.291E+02 0.488E+02 -.482E+02   -.490E-02 -.569E-01 -.156E+00   -.365E-02 0.237E-02 0.353E-02
   0.117E+03 -.180E-01 0.443E+02   -.114E+03 0.230E+00 -.433E+02   0.258E+01 0.177E+00 0.512E-01   0.103E-01 -.466E-02 0.401E-02
   -.153E+01 0.274E+02 0.110E+02   0.163E+01 -.275E+02 -.109E+02   0.188E+00 -.945E-02 -.111E+00   0.616E-02 0.644E-02 0.464E-02
   -.457E+01 -.265E+02 0.166E+02   0.464E+01 0.264E+02 -.165E+02   0.946E-01 -.136E+00 -.544E-01   0.904E-02 -.147E-02 0.271E-02
   -.863E+02 -.377E+01 0.147E+03   0.881E+02 0.396E+01 -.149E+03   0.158E+01 0.561E-01 -.125E+01   -.851E-02 -.127E-01 -.432E-03
   -.223E+02 0.253E+02 0.302E+02   0.224E+02 -.256E+02 -.300E+02   0.312E+00 -.159E-01 0.191E-01   -.515E-02 0.955E-02 0.142E-02
   -.313E+02 -.401E+02 0.707E+02   0.313E+02 0.403E+02 -.705E+02   0.192E+00 0.150E+00 0.559E+00   -.353E-02 0.492E-02 0.394E-02
   0.131E+02 0.899E+01 -.135E+03   -.138E+02 -.816E+01 0.139E+03   0.629E+00 -.749E+00 -.351E+01   -.605E-02 -.643E-02 0.471E-02
   0.470E+00 0.934E+02 0.764E+02   -.424E+00 -.103E+03 -.834E+02   -.613E-01 0.799E+01 0.615E+01   0.135E-02 0.227E-02 -.174E-03
   0.623E+01 -.379E+02 0.673E+02   -.581E+01 0.356E+02 -.756E+02   -.403E+00 0.209E+01 0.724E+01   0.239E-02 -.463E-04 -.518E-02
   0.451E+02 -.486E+01 0.616E+02   -.459E+02 0.489E+01 -.691E+02   0.740E+00 0.451E-01 0.658E+01   0.351E-02 -.248E-02 -.383E-02
   0.144E+02 0.237E+02 0.875E+02   -.147E+02 -.247E+02 -.948E+02   0.211E+00 0.724E+00 0.628E+01   -.188E-02 0.452E-02 -.492E-02
   0.125E+02 -.995E+01 0.872E+02   -.122E+02 0.963E+01 -.946E+02   -.241E+00 0.309E+00 0.643E+01   -.312E-02 0.605E-03 0.196E-02
   -.336E+02 0.329E+01 0.710E+02   0.340E+02 -.322E+01 -.780E+02   -.408E+00 -.840E-01 0.609E+01   -.159E-02 -.433E-02 -.951E-03
   -.107E+02 0.118E+02 0.939E+02   0.110E+02 -.122E+02 -.101E+03   -.212E+00 0.393E+00 0.654E+01   -.794E-03 0.509E-02 0.193E-02
   -.153E+02 -.153E+02 0.929E+02   0.150E+02 0.155E+02 -.101E+03   0.215E+00 -.162E+00 0.665E+01   -.629E-03 0.405E-02 -.218E-02
   0.176E+03 0.847E+02 -.106E+02   -.215E+03 -.124E+03 0.384E+01   0.336E+02 0.337E+02 0.583E+01   -.576E-02 -.891E-02 -.639E-02
   -.229E+02 0.278E+03 -.179E+03   0.235E+02 -.297E+03 0.191E+03   -.571E+00 0.165E+02 -.107E+02   -.512E-02 -.289E-02 0.108E-02
   0.433E+01 0.551E+02 -.782E+02   -.467E+01 -.649E+02 0.833E+02   0.308E+00 0.851E+01 -.438E+01   -.554E-02 0.562E-02 0.160E-02
   0.639E+02 -.353E+02 -.121E+03   -.666E+02 0.351E+02 0.129E+03   0.236E+01 0.195E+00 -.656E+01   0.826E-03 -.118E-02 -.453E-02
   0.864E+02 0.366E+02 -.123E+03   -.899E+02 -.357E+02 0.130E+03   0.309E+01 -.897E+00 -.621E+01   0.174E-02 0.216E-02 -.258E-02
   0.126E+02 0.240E+01 -.104E+03   -.128E+02 -.252E+01 0.112E+03   0.143E+00 0.123E+00 -.662E+01   0.104E-01 0.180E-02 0.254E-02
   -.261E+02 -.247E+02 -.110E+03   0.244E+02 0.251E+02 0.118E+03   0.151E+01 -.344E+00 -.684E+01   0.103E-02 -.163E-02 -.549E-03
   -.263E+02 0.305E+02 -.101E+03   0.261E+02 -.312E+02 0.108E+03   0.949E-01 0.512E+00 -.582E+01   0.755E-02 -.125E-02 0.173E-02
   -.165E+02 0.686E+01 -.106E+03   0.168E+02 -.782E+01 0.114E+03   -.337E+00 0.805E+00 -.684E+01   0.305E-02 0.326E-02 0.347E-04
   -.582E+01 -.885E+01 0.141E+03   0.458E+01 0.899E+01 -.145E+03   0.104E+01 -.756E-01 0.402E+01   -.826E-02 -.717E-02 -.577E-02
   -.528E+01 0.405E+02 -.705E+02   0.560E+01 -.414E+02 0.773E+02   -.303E+00 0.881E+00 -.594E+01   -.349E-02 0.396E-02 -.851E-03
   0.294E+01 -.487E+02 -.608E+02   -.274E+01 0.495E+02 0.681E+02   -.157E+00 -.671E+00 -.636E+01   -.221E-02 0.175E-02 0.296E-02
   0.313E+02 -.726E+01 -.685E+02   -.284E+02 0.697E+01 0.769E+02   -.249E+01 0.304E+00 -.728E+01   0.187E-02 -.546E-02 -.664E-03
   0.871E+01 0.173E+02 -.934E+02   -.826E+01 -.169E+02 0.101E+03   -.375E+00 -.370E+00 -.679E+01   0.477E-02 0.422E-02 0.107E-02
   0.121E+02 -.958E+01 -.892E+02   -.121E+02 0.868E+01 0.967E+02   -.581E-01 0.798E+00 -.655E+01   0.158E-02 -.126E-02 0.363E-02
   -.941E+02 -.622E-01 -.731E+02   0.104E+03 -.303E-01 0.800E+02   -.829E+01 0.111E+00 -.610E+01   0.444E-03 -.630E-02 0.167E-02
   -.192E+02 0.682E+01 -.958E+02   0.205E+02 -.631E+01 0.103E+03   -.108E+01 -.512E+00 -.668E+01   0.171E-02 0.869E-02 0.531E-02
   -.206E+02 -.682E+01 -.854E+02   0.214E+02 0.613E+01 0.927E+02   -.643E+00 0.622E+00 -.633E+01   0.314E-02 -.422E-03 0.319E-02
   -.791E+02 -.191E+03 -.952E+01   0.115E+03 0.234E+03 0.165E+02   -.307E+02 -.370E+02 -.602E+01   -.818E-02 -.366E-02 0.269E-02
   0.209E+02 0.317E+02 0.108E+03   -.211E+02 -.305E+02 -.116E+03   0.233E+00 -.105E+01 0.697E+01   -.400E-03 0.518E-02 0.324E-02
   0.267E+02 -.607E+02 0.121E+03   -.257E+02 0.628E+02 -.130E+03   -.789E+00 -.178E+01 0.710E+01   0.202E-02 0.569E-03 0.194E-03
   -.505E+02 -.454E+01 0.748E+02   0.599E+02 0.497E+01 -.799E+02   -.815E+01 -.394E+00 0.448E+01   0.460E-02 -.439E-03 -.335E-03
   -.382E+01 0.222E+02 0.104E+03   0.454E+01 -.230E+02 -.112E+03   -.673E+00 0.676E+00 0.657E+01   0.335E-02 0.393E-03 0.364E-02
   -.947E+01 -.197E+02 0.102E+03   0.106E+02 0.204E+02 -.109E+03   -.100E+01 -.529E+00 0.645E+01   0.385E-02 0.156E-02 0.540E-03
   -.277E+03 0.297E+02 0.178E+03   0.295E+03 -.311E+02 -.191E+03   -.164E+02 0.127E+01 0.109E+02   -.567E-02 -.135E-01 -.770E-03
   -.296E+02 0.200E+02 0.103E+03   0.305E+02 -.191E+02 -.110E+03   -.721E+00 -.792E+00 0.616E+01   -.202E-04 0.528E-02 0.326E-02
   -.393E+02 -.928E+02 0.116E+03   0.389E+02 0.966E+02 -.123E+03   0.300E+00 -.333E+01 0.581E+01   -.411E-02 0.578E-02 0.269E-02
   0.169E+01 -.485E+02 0.175E+03   -.719E+00 0.498E+02 -.185E+03   -.854E+00 -.104E+01 0.861E+01   -.849E-02 -.541E-02 0.147E-02
   -.153E+02 0.411E+02 0.164E+03   0.173E+02 -.412E+02 -.172E+03   -.170E+01 -.199E-01 0.673E+01   -.363E-02 -.485E-02 -.340E-02
   0.139E+02 0.453E+01 0.990E+02   -.142E+02 -.453E+01 -.105E+03   0.260E+00 -.888E-02 0.491E+01   0.238E-03 0.114E-02 -.308E-03
   0.349E+02 -.211E+02 0.127E+03   -.372E+02 0.210E+02 -.135E+03   0.202E+01 0.918E-01 0.710E+01   0.696E-02 -.235E-02 0.188E-02
   0.372E+02 0.172E+02 0.106E+03   -.396E+02 -.168E+02 -.112E+03   0.212E+01 -.328E+00 0.549E+01   0.701E-02 0.469E-03 0.245E-02
   0.241E+01 0.335E+01 0.104E+03   -.297E+01 -.354E+01 -.111E+03   0.490E+00 0.214E+00 0.602E+01   0.352E-02 0.566E-02 0.897E-03
   -.147E+02 -.327E+02 0.157E+03   0.134E+02 0.339E+02 -.165E+03   0.115E+01 -.103E+01 0.751E+01   -.300E-02 -.195E-02 0.383E-02
   0.485E+01 0.265E+02 0.131E+03   -.735E+01 -.267E+02 -.137E+03   0.226E+01 0.209E+00 0.557E+01   -.902E-02 -.270E-04 0.265E-02
   -.106E+02 0.803E+00 0.113E+03   0.106E+02 -.596E+00 -.120E+03   0.106E-01 -.194E+00 0.661E+01   0.930E-03 0.450E-02 -.129E-02
   -.164E+02 -.701E+01 -.132E+03   0.172E+02 0.738E+01 0.147E+03   -.656E+00 -.336E+00 -.130E+02   -.606E-02 -.829E-02 -.289E-02
   0.400E+01 0.880E+01 -.717E+02   -.368E+01 -.848E+01 0.762E+02   -.300E+00 -.310E+00 -.391E+01   0.448E-02 -.589E-03 -.189E-02
   0.115E+02 0.497E+01 -.867E+02   -.115E+02 -.630E+01 0.928E+02   -.766E-02 0.116E+01 -.523E+01   -.218E-02 -.682E-03 -.195E-02
   0.242E+02 -.901E+01 -.900E+02   -.252E+02 0.939E+01 0.980E+02   0.907E+00 -.313E+00 -.691E+01   0.191E-02 -.259E-02 -.707E-03
   -.169E+01 0.808E+01 -.912E+02   0.180E+01 -.776E+01 0.979E+02   -.656E-01 -.339E+00 -.585E+01   0.151E-03 0.534E-03 0.285E-02
   -.114E+02 -.510E+01 -.990E+02   0.124E+02 0.517E+01 0.106E+03   -.925E+00 -.328E-01 -.650E+01   0.873E-02 -.282E-02 0.383E-02
   0.101E+01 -.127E+02 -.628E+02   -.121E+01 0.139E+02 0.677E+02   0.200E+00 -.118E+01 -.426E+01   -.832E-02 -.398E-02 0.300E-03
   -.531E+01 0.807E+01 -.100E+03   0.541E+01 -.844E+01 0.108E+03   -.837E-01 0.423E+00 -.648E+01   -.397E-02 0.695E-02 0.278E-02
   -.208E+01 -.150E+02 -.117E+03   0.154E+01 0.164E+02 0.126E+03   0.481E+00 -.126E+01 -.785E+01   -.415E-02 0.407E-02 0.400E-02
   0.478E+02 -.665E+01 -.169E+03   -.496E+02 0.608E+01 0.179E+03   0.160E+01 0.479E+00 -.820E+01   -.309E-02 0.898E-03 -.492E-02
   0.308E+02 0.175E+02 -.156E+03   -.320E+02 -.167E+02 0.165E+03   0.115E+01 -.720E+00 -.747E+01   -.899E-03 -.662E-02 -.484E-02
   0.172E+02 -.330E+02 -.125E+03   -.168E+02 0.354E+02 0.133E+03   -.306E+00 -.207E+01 -.707E+01   0.221E-02 0.404E-02 -.358E-02
   0.829E+00 -.104E+02 -.104E+03   -.140E+01 0.103E+02 0.110E+03   0.520E+00 0.175E+00 -.517E+01   0.253E-02 -.478E-02 0.274E-02
   0.117E+01 0.555E+01 -.116E+03   -.145E+01 -.504E+01 0.124E+03   0.230E+00 -.474E+00 -.686E+01   0.113E-02 0.815E-03 -.190E-02
   -.685E+01 0.118E+01 -.102E+03   0.731E+01 -.106E+01 0.109E+03   -.383E+00 -.896E-01 -.588E+01   0.780E-02 0.145E-02 -.273E-03
   -.290E+02 0.161E+02 -.167E+03   0.283E+02 -.183E+02 0.175E+03   0.611E+00 0.197E+01 -.703E+01   0.102E-02 -.916E-02 0.146E-02
   -.278E+02 -.605E+01 -.130E+03   0.282E+02 0.867E+01 0.137E+03   -.334E+00 -.235E+01 -.575E+01   -.401E-02 0.130E-02 -.428E-02
   -.157E+02 -.376E+02 -.107E+03   0.154E+02 0.403E+02 0.113E+03   0.214E+00 -.240E+01 -.586E+01   0.935E-03 0.109E-01 0.351E-03
   0.507E+01 0.211E+02 0.136E+03   -.543E+01 -.225E+02 -.151E+03   0.306E+00 0.125E+01 0.129E+02   -.226E-02 -.746E-02 -.386E-02
   0.123E+02 -.497E+01 0.690E+02   -.136E+02 0.545E+01 -.742E+02   0.123E+01 -.419E+00 0.452E+01   -.257E-02 -.421E-02 -.227E-02
   0.663E+01 -.208E+02 0.950E+02   -.671E+01 0.218E+02 -.103E+03   0.581E-01 -.948E+00 0.719E+01   -.250E-02 0.107E-01 0.428E-02
   -.430E+01 -.120E+02 0.897E+02   0.540E+01 0.119E+02 -.959E+02   -.981E+00 0.487E-01 0.546E+01   0.167E-02 -.185E-02 -.226E-02
   0.149E+02 0.128E+02 0.118E+03   -.164E+02 -.132E+02 -.127E+03   0.135E+01 0.413E+00 0.779E+01   0.177E-02 -.645E-02 -.310E-02
   0.201E+01 0.293E+01 0.993E+02   -.183E+01 -.304E+01 -.107E+03   -.175E+00 0.767E-01 0.631E+01   -.348E-04 0.744E-02 -.493E-02
   -.549E+01 -.110E+02 0.733E+02   0.483E+01 0.114E+02 -.782E+02   0.601E+00 -.323E+00 0.416E+01   0.442E-02 0.192E-02 0.332E-02
   -.927E+01 0.685E+01 0.105E+03   0.973E+01 -.702E+01 -.113E+03   -.453E+00 0.141E+00 0.676E+01   -.534E-03 -.188E-02 -.142E-02
   -.661E+01 0.115E+02 0.923E+02   0.637E+01 -.126E+02 -.989E+02   0.184E+00 0.926E+00 0.574E+01   -.169E-03 0.497E-03 -.263E-02
 -----------------------------------------------------------------------------------------------
   0.290E+02 -.288E+02 -.123E+01   -.200E-12 0.345E-12 -.199E-12   -.113E+02 0.120E+02 0.231E+00   -.114E-02 0.113E-02 -.574E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02777      5.49070      2.37104        -0.079141      0.026530     -0.032528
      0.01452      9.20180      2.42510        -0.018762     -0.038559     -0.051232
      4.01561      1.90828      2.34350         0.106093      0.016476     -0.004865
      3.79974      5.66613      2.39177        -0.044433      0.007816     -0.014122
      3.81338      9.45417      2.39024        -0.100189     -0.132043      0.004627
      7.72622      1.89812      2.40083         0.007720     -0.056940     -0.036722
      7.58826      5.65007      2.39627         0.084314      0.032114      0.038920
      7.58842      9.44716      2.39101         0.066362      0.016228      0.019680
     11.27689      0.04387      9.31082         0.015855     -0.092746      0.013312
     11.28818      3.60006      0.05154        -0.003539      0.074750      0.060299
      0.00968      7.46709     -0.01495        -0.114840      0.059645      0.040397
      3.77138      0.00100     -0.01811        -0.005173      0.000549      0.042037
      3.75139      3.78022      9.55754        -0.040522      0.002589     -0.004384
      3.80560      7.55500      0.01259         0.014668      0.026596     -0.028535
      7.51795      0.01324      0.00908         0.082722     -0.003329     -0.029866
      7.55279      3.78178     -0.00821         0.076620     -0.021018     -0.005605
      7.56859      7.56002      0.01927         0.042657     -0.026382     -0.044967
      1.95814     11.24906      7.16519        -0.058187      0.095633      0.013938
      1.83460      3.87148      7.24164        -0.025652      0.039011     -0.013162
      1.91460      7.55568      7.21714        -0.056200     -0.035478     -0.035208
      5.65890      0.01204      7.14004         0.039345     -0.025850     -0.062646
      5.64613      3.79887      7.19947         0.021174      0.045778     -0.045545
      5.68458      7.55750      7.18211         0.038005     -0.053071      0.063376
      9.34060      0.06068      7.11903        -0.041792      0.093733     -0.054063
      9.43596      3.78017      7.18146        -0.025187      0.096071     -0.129869
      9.43841      7.57247      7.17511         0.002821     -0.159407      0.004678
      1.85174      1.92830      5.03555         0.051716      0.066638      0.093280
      1.91425      5.68375      4.76211        -0.041138     -0.014500      0.112502
      1.91509      9.42139      4.77678        -0.016180      0.052182     -0.049652
      5.76981      1.91902      4.78952        -0.016828     -0.042375      0.018651
      5.68755      5.66759      4.77504         0.069123     -0.000682      0.049383
      5.68735      9.43008      4.77324         0.034930      0.037516      0.071689
      9.62380      1.92075      4.71605        -0.050239      0.098481      0.055974
      9.48052      5.67098      4.78488        -0.086883     -0.142115      0.118348
      9.46346      9.46154      4.81171        -0.023469     -0.006425     -0.167195
     11.26886      1.80274      0.08842         0.027107     -0.025120     -0.011404
      0.00823      5.71204      0.35454        -0.024804     -0.023872     -0.026839
      0.01292      9.65440      0.64058        -0.042072      0.058010     -0.011811
      3.79075      1.88783      0.35618        -0.004271      0.082007      0.039636
      3.77504      5.68339      0.41896         0.036470     -0.135642     -0.057771
      3.81004      9.44744      0.42066         0.044128      0.035883     -0.001995
      7.60140      1.89733      0.40454        -0.039728     -0.027585      0.018356
      7.57212      5.67840      0.41989        -0.041790      0.035419      0.027028
      7.53818      9.44449      0.41887        -0.038978      0.017329     -0.029149
      0.53015      0.52673      2.25422        -0.466307     -0.472298     -0.030228
      0.05797      3.78837      1.88929        -0.002645     -0.056029      0.056664
      0.00517      7.50016      1.99345         0.011224     -0.021452      0.093887
      3.73564      0.02907      1.95892         0.030670     -0.017188      0.047746
      3.70933      3.76460      1.96642         0.030808     -0.049712      0.045490
      3.79840      7.56301      1.98974        -0.041193      0.011195      0.063518
      7.53826      0.00895      1.96369         0.024863      0.053999      0.029605
      7.60957      3.78370      1.98435        -0.088936     -0.058551      0.013188
      7.59647      7.56577      2.00105        -0.046893     -0.036227     -0.031294
      0.10554      1.91637      4.65613        -0.055870      0.044976     -0.015662
      0.02879      5.59595      4.37301        -0.033561      0.102252     -0.009063
      0.02148      9.41944      4.41531         0.012807      0.049247     -0.007357
      3.54109      1.90333      4.11455         0.031090      0.045192     -0.003597
      3.79287      5.69445      4.36064         0.028039      0.001455     -0.020262
      3.79847      9.40019      4.35742        -0.055922      0.014291      0.012687
      7.51812      1.90892      4.43192        -0.010249      0.024599     -0.040135
      7.55990      5.68461      4.37798        -0.005254     -0.066452     -0.060569
      7.56304      9.42223      4.36526         0.043600      0.021073     -0.013244
      1.32827      1.39722      2.44041         0.492651      0.464823      0.095420
      1.90798      5.66735      2.80343         0.080223      0.027876      0.039309
      1.88953      9.46844      2.81077         0.086743      0.039518      0.017634
      5.71984      1.92316      2.78295         0.041080     -0.037926     -0.004751
      5.67990      5.62815      2.79336        -0.049505      0.039346     -0.039773
      5.68136      9.47058      2.79539        -0.064892      0.022306     -0.069042
      9.42940      1.81802      2.88483         0.020956      0.041238     -0.075036
      9.45823      5.64536      2.80556        -0.008237      0.017655     -0.007788
      9.47996      9.53201      2.79965        -0.077011     -0.011101      0.039062
      1.95201     -0.02364      5.22344        -0.020459      0.146551     -0.016331
      1.95556      3.83157      5.26526        -0.007367     -0.209675     -0.041980
      1.89951      7.54898      5.20326         0.002518     -0.003500      0.017554
      5.60467      0.01756      5.17066         0.000729     -0.027153     -0.030670
      5.60232      3.78519      5.19092        -0.006007     -0.003377     -0.039995
      5.66581      7.54997      5.20454         0.004594      0.068886     -0.086902
      9.42339      0.02142      5.17752         0.046445      0.027998      0.008146
      9.41374      3.78356      5.19800         0.075751      0.015041     -0.046393
      9.46823      7.55644      5.18847         0.003241     -0.011951     -0.002706
      1.92386      1.89436      6.86494         0.085725     -0.026565     -0.067177
      1.89857      5.70838      6.80619        -0.022634     -0.047568      0.055760
      1.93244      9.41425      6.77278        -0.019952      0.007091      0.056924
      5.63707      1.90457      6.74458         0.016678      0.014074      0.034806
      5.67400      5.67131      6.76655         0.027878     -0.071796     -0.003884
      5.71320      9.43981      6.74954        -0.054263      0.025431      0.019413
      9.42850      1.90476      6.81075         0.022422     -0.134112     -0.023743
      9.45134      5.67972      6.76307        -0.007027      0.127386      0.000573
      9.39227      9.44337      6.74205         0.014224     -0.003288      0.086379
      1.90986     -0.03522      9.11280        -0.019444     -0.010621      0.065296
      1.87132      3.78872      9.18201         0.050636      0.011957      0.030364
      1.89917      7.62610      9.18245         0.035280     -0.010250      0.007894
      5.65901      0.00667      9.14150         0.030414      0.026421      0.049668
      5.66193      3.80072      9.17975        -0.015454     -0.037303      0.020585
      5.67951      7.56190      9.17137         0.030504      0.019926      0.044433
      9.39113     11.26284      9.09758        -0.013336      0.025537      0.013061
      9.43022      3.82325      9.16188         0.004270     -0.073976     -0.005215
      9.45576      7.64305      9.18070        -0.033457     -0.049640     -0.038015
     -0.00339     11.26643      7.48506        -0.005474     -0.035183      0.000596
     -0.00620      3.79974      7.54890         0.085158     -0.009627      0.020034
      0.01219      7.58672      7.61084        -0.020846     -0.034592     -0.024219
      3.79926     11.29459      7.56214        -0.029445      0.003329      0.030722
      3.77252      3.80182      7.61829         0.061195      0.043625     -0.032997
      3.80029      7.55549      7.61541        -0.021896     -0.010072     -0.078060
      7.51111      0.04159      7.55648         0.048699     -0.026949     -0.039550
      7.53572      3.78180      7.60219        -0.064424     -0.010502     -0.015348
      7.56703      7.52606      7.61322        -0.034987      0.036500     -0.052407
 -----------------------------------------------------------------------------------
    total drift:                               -0.049944      0.018529     -0.167184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.23578322 eV

  energy  without entropy=    -1176.23578322  energy(sigma->0) =    -1176.23578322
 
 d Force = 0.3655824E-02[-0.946E-03, 0.826E-02]  d Energy = 0.3603557E-02 0.523E-04
 d Force =-0.2562550E+01[-0.259E+01,-0.254E+01]  d Ewald  =-0.2562564E+01 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8073: real time    2.8120


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0611
    FEWALD:  cpu time    0.0037: real time    0.0043

 real space projection operators:
  total allocation   :      26275.75 KBytes
  max/ min on nodes  :       2199.36       2182.73

    ORTHCH:  cpu time    0.3390: real time    0.3512
     LOOP+:  cpu time  557.3715: real time  563.0053


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3284: real time    0.3389
    SETDIJ:  cpu time    2.4365: real time    2.4486
     EDDAV:  cpu time   58.3983: real time   59.0895
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2152: real time    0.2258
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   61.3818: real time   62.1061

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6188875E-01  (-0.3824970E+00)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9744077 magnetization       0.0006242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.83228524
  -exchange      EXHF   =      2658.11935335
  -V(xc)+E(xc)   XCENC  =      3214.52735634
  PAW double counting   =    104514.46713779  -103553.76122331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.22348586
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.17389423 eV

  energy without entropy =    -1176.17389423  energy(sigma->0) =    -1176.17389423
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3300: real time    0.3469
    SETDIJ:  cpu time    2.4319: real time    2.4334
     EDDAV:  cpu time   64.3384: real time   64.9716
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1242: real time    0.1252
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   67.2269: real time   67.8794

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.6865611E-01  (-0.3196539E-01)
 number of electron     851.9999997 magnetization       0.0000000
 augmentation part      163.9732952 magnetization       0.0006283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.40391048
  -exchange      EXHF   =      2658.04425398
  -V(xc)+E(xc)   XCENC  =      3214.50463390
  PAW double counting   =    104511.52325208  -103550.82848079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.61155174
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24255035 eV

  energy without entropy =    -1176.24255035  energy(sigma->0) =    -1176.24255035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3219
    SETDIJ:  cpu time    2.4255: real time    2.4364
     EDDAV:  cpu time   68.5711: real time   68.9880
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1219
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   71.4352: real time   71.8707

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.4092644E-02  (-0.2844534E-02)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9748519 magnetization       0.0006435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.18604035
  -exchange      EXHF   =      2658.06812767
  -V(xc)+E(xc)   XCENC  =      3214.49797808
  PAW double counting   =    104509.04887296  -103548.35050745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.85432660
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24664299 eV

  energy without entropy =    -1176.24664299  energy(sigma->0) =    -1176.24664299
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3245
    SETDIJ:  cpu time    2.4059: real time    2.4414
     EDDAV:  cpu time   58.8138: real time   59.2688
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.2084: real time    0.2103
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.7473: real time   62.2474

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.2563548E-03  (-0.1830314E-03)
 number of electron     851.9999997 magnetization       0.0000000
 augmentation part      163.9748907 magnetization       0.0006285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.12252131
  -exchange      EXHF   =      2658.07643954
  -V(xc)+E(xc)   XCENC  =      3214.49738059
  PAW double counting   =    104507.14198372  -103546.44729926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.92162262
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24638664 eV

  energy without entropy =    -1176.24638664  energy(sigma->0) =    -1176.24638664
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3155: real time    0.3173
    SETDIJ:  cpu time    2.4311: real time    2.4323
     EDDAV:  cpu time   58.2908: real time   58.6412
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1210: real time    0.1217
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1608: real time   61.5148

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.7500994E-04  (-0.4036249E-04)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9747929 magnetization       0.0006159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.09985668
  -exchange      EXHF   =      2658.07754372
  -V(xc)+E(xc)   XCENC  =      3214.49761648
  PAW double counting   =    104505.92122198  -103545.22689250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.94519732
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24631163 eV

  energy without entropy =    -1176.24631163  energy(sigma->0) =    -1176.24631163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3201
    SETDIJ:  cpu time    2.4245: real time    2.4366
     EDDAV:  cpu time   59.2402: real time   59.7986
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1239
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1088: real time   62.6814

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1090937E-04  (-0.1092389E-04)
 number of electron     851.9999996 magnetization       0.0000000
 augmentation part      163.9748690 magnetization       0.0006304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.08773118
  -exchange      EXHF   =      2658.07904482
  -V(xc)+E(xc)   XCENC  =      3214.49795284
  PAW double counting   =    104505.20416284  -103544.51044831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.95853443
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24630072 eV

  energy without entropy =    -1176.24630072  energy(sigma->0) =    -1176.24630072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3214: real time    0.3229
    SETDIJ:  cpu time    2.4284: real time    2.4329
     EDDAV:  cpu time   58.0758: real time   59.5123
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.8265: real time   62.2690

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.1045992E-05  (-0.2857949E-05)
 number of electron     851.9999996 magnetization       0.0000000
 augmentation part      163.9748690 magnetization       0.0006304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.28787018
  -Hartree energ DENC   =    -26093.07983865
  -exchange      EXHF   =      2658.07895378
  -V(xc)+E(xc)   XCENC  =      3214.49807855
  PAW double counting   =    104504.76026943  -103544.06712693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.96588855
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24629967 eV

  energy without entropy =    -1176.24629967  energy(sigma->0) =    -1176.24629967
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0789       2 -72.0612       3 -72.0795       4 -72.4873       5 -72.5294
       6 -72.1226       7 -72.4273       8 -72.4808       9 -72.0444      10 -72.0106
      11 -72.3853      12 -72.4897      13 -72.4265      14 -72.4701      15 -72.4818
      16 -72.4081      17 -72.4586      18 -72.4664      19 -72.3490      20 -72.4665
      21 -72.4588      22 -72.4755      23 -72.5185      24 -72.3784      25 -72.3533
      26 -72.4753      27 -71.9950      28 -72.4379      29 -72.4822      30 -72.4061
      31 -72.4555      32 -72.5008      33 -72.0635      34 -72.4093      35 -72.4335
      36 -63.8545      37 -64.0797      38 -64.1212      39 -64.1340      40 -64.1680
      41 -64.1740      42 -64.0927      43 -64.1004      44 -64.1423      45 -68.9350
      46 -63.8775      47 -64.6334      48 -64.2162      49 -64.1439      50 -64.1662
      51 -64.1401      52 -64.1045      53 -64.1235      54 -63.8910      55 -64.0899
      56 -64.1318      57 -64.1234      58 -64.1289      59 -64.1898      60 -64.1752
      61 -64.0841      62 -64.1701      63 -68.9417      64 -64.1445      65 -64.1929
      66 -64.6680      67 -64.1298      68 -64.1839      69 -63.8983      70 -64.0863
      71 -64.1429      72 -64.1836      73 -64.1197      74 -64.1362      75 -64.1685
      76 -64.1554      77 -64.1709      78 -64.1306      79 -63.9968      80 -64.0808
      81 -64.3996      82 -64.2240      83 -64.3303      84 -64.1853      85 -64.1613
      86 -64.1947      87 -63.9702      88 -64.0338      89 -64.1457      90 -64.2018
      91 -64.1009      92 -64.1843      93 -64.1573      94 -64.0880      95 -64.1414
      96 -64.1663      97 -64.0108      98 -64.1196      99 -64.4395     100 -63.9689
     101 -64.1876     102 -64.3342     103 -64.0985     104 -64.1871     105 -64.2556
     106 -64.0821     107 -64.1642
 
 
 
 E-fermi :   2.4035     XC(G=0):  -8.7401     alpha+bet :-12.3988

 Fermi energy:         2.4034565513

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4957      1.00000
      2     -58.4814      1.00000
      3     -58.4656      1.00000
      4     -58.4633      1.00000
      5     -58.4552      1.00000
      6     -58.4537      1.00000
      7     -58.4497      1.00000
      8     -58.4428      1.00000
      9     -58.4409      1.00000
     10     -58.4392      1.00000
     11     -58.4360      1.00000
     12     -58.4350      1.00000
     13     -58.4255      1.00000
     14     -58.4241      1.00000
     15     -58.4160      1.00000
     16     -58.4137      1.00000
     17     -58.3995      1.00000
     18     -58.3978      1.00000
     19     -58.3923      1.00000
     20     -58.3899      1.00000
     21     -58.3896      1.00000
     22     -58.3683      1.00000
     23     -58.3673      1.00000
     24     -58.3641      1.00000
     25     -58.3542      1.00000
     26     -58.3249      1.00000
     27     -58.3096      1.00000
     28     -58.1278      1.00000
     29     -58.1192      1.00000
     30     -58.1114      1.00000
     31     -58.0804      1.00000
     32     -58.0791      1.00000
     33     -58.0472      1.00000
     34     -58.0363      1.00000
     35     -57.9957      1.00000
     36     -33.3149      1.00000
     37     -33.2916      1.00000
     38     -33.2786      1.00000
     39     -33.2613      1.00000
     40     -33.2571      1.00000
     41     -33.2550      1.00000
     42     -33.2341      1.00000
     43     -33.2293      1.00000
     44     -33.2110      1.00000
     45     -33.2087      1.00000
     46     -33.2042      1.00000
     47     -33.2010      1.00000
     48     -33.1983      1.00000
     49     -33.1914      1.00000
     50     -33.1856      1.00000
     51     -33.1698      1.00000
     52     -33.1680      1.00000
     53     -33.1610      1.00000
     54     -33.1522      1.00000
     55     -33.1407      1.00000
     56     -33.1333      1.00000
     57     -33.1239      1.00000
     58     -33.1188      1.00000
     59     -33.1154      1.00000
     60     -33.1118      1.00000
     61     -33.1069      1.00000
     62     -33.0993      1.00000
     63     -33.0906      1.00000
     64     -33.0900      1.00000
     65     -33.0867      1.00000
     66     -33.0815      1.00000
     67     -33.0734      1.00000
     68     -33.0689      1.00000
     69     -33.0680      1.00000
     70     -33.0616      1.00000
     71     -33.0596      1.00000
     72     -33.0504      1.00000
     73     -33.0490      1.00000
     74     -33.0445      1.00000
     75     -33.0405      1.00000
     76     -33.0393      1.00000
     77     -33.0370      1.00000
     78     -33.0336      1.00000
     79     -33.0298      1.00000
     80     -33.0257      1.00000
     81     -33.0217      1.00000
     82     -33.0185      1.00000
     83     -33.0163      1.00000
     84     -33.0104      1.00000
     85     -33.0037      1.00000
     86     -32.9996      1.00000
     87     -32.9962      1.00000
     88     -32.9905      1.00000
     89     -32.9876      1.00000
     90     -32.9857      1.00000
     91     -32.9754      1.00000
     92     -32.9719      1.00000
     93     -32.9671      1.00000
     94     -32.9582      1.00000
     95     -32.9544      1.00000
     96     -32.9483      1.00000
     97     -32.9470      1.00000
     98     -32.9430      1.00000
     99     -32.9382      1.00000
    100     -32.9355      1.00000
    101     -32.9257      1.00000
    102     -32.9206      1.00000
    103     -32.9144      1.00000
    104     -32.9114      1.00000
    105     -32.9089      1.00000
    106     -32.9029      1.00000
    107     -32.9011      1.00000
    108     -32.8927      1.00000
    109     -32.8881      1.00000
    110     -32.8868      1.00000
    111     -32.8836      1.00000
    112     -32.8759      1.00000
    113     -32.8728      1.00000
    114     -32.8701      1.00000
    115     -32.8642      1.00000
    116     -32.8548      1.00000
    117     -32.8504      1.00000
    118     -32.8475      1.00000
    119     -32.8421      1.00000
    120     -32.8132      1.00000
    121     -32.7939      1.00000
    122     -32.7707      1.00000
    123     -32.7642      1.00000
    124     -32.7614      1.00000
    125     -32.7236      1.00000
    126     -32.7188      1.00000
    127     -32.7017      1.00000
    128     -32.6967      1.00000
    129     -32.6865      1.00000
    130     -32.6824      1.00000
    131     -32.6788      1.00000
    132     -32.6688      1.00000
    133     -32.6666      1.00000
    134     -32.6418      1.00000
    135     -32.6369      1.00000
    136     -32.6236      1.00000
    137     -32.6120      1.00000
    138     -32.5875      1.00000
    139     -32.5754      1.00000
    140     -32.5417      1.00000
    141     -26.5391      1.00000
    142     -17.1708      1.00000
    143     -16.8112      1.00000
    144     -16.8007      1.00000
    145     -16.7701      1.00000
    146     -16.7041      1.00000
    147     -16.5831      1.00000
    148     -16.5741      1.00000
    149     -16.5246      1.00000
    150     -16.5027      1.00000
    151     -16.4605      1.00000
    152     -16.4243      1.00000
    153     -16.2820      1.00000
    154     -16.2388      1.00000
    155     -16.2198      1.00000
    156     -16.1262      1.00000
    157     -16.0998      1.00000
    158     -16.0466      1.00000
    159     -15.9824      1.00000
    160     -15.9702      1.00000
    161     -15.9594      1.00000
    162     -15.9572      1.00000
    163     -15.9521      1.00000
    164     -15.9413      1.00000
    165     -15.9141      1.00000
    166     -15.9091      1.00000
    167     -15.8977      1.00000
    168     -15.8831      1.00000
    169     -15.8801      1.00000
    170     -15.8663      1.00000
    171     -15.8547      1.00000
    172     -15.8469      1.00000
    173     -15.8402      1.00000
    174     -15.8311      1.00000
    175     -15.8201      1.00000
    176     -15.8071      1.00000
    177     -15.7857      1.00000
    178     -15.7561      1.00000
    179     -15.6970      1.00000
    180     -15.6710      1.00000
    181     -15.6604      1.00000
    182     -15.6485      1.00000
    183     -15.6416      1.00000
    184     -15.6343      1.00000
    185     -15.6255      1.00000
    186     -15.6074      1.00000
    187     -15.5797      1.00000
    188     -15.5601      1.00000
    189     -15.5545      1.00000
    190     -15.5422      1.00000
    191     -15.5322      1.00000
    192     -15.5246      1.00000
    193     -15.5147      1.00000
    194     -15.5008      1.00000
    195     -15.4831      1.00000
    196     -15.4780      1.00000
    197     -15.4684      1.00000
    198     -15.4622      1.00000
    199     -15.4460      1.00000
    200     -15.4401      1.00000
    201     -15.4255      1.00000
    202     -15.4073      1.00000
    203     -15.4005      1.00000
    204     -15.3740      1.00000
    205     -15.3473      1.00000
    206     -15.3304      1.00000
    207     -15.2988      1.00000
    208     -15.1613      1.00000
    209     -15.1085      1.00000
    210     -15.0746      1.00000
    211     -15.0409      1.00000
    212     -13.3376      1.00000
    213      -6.4659      1.00000
    214      -6.1234      1.00000
    215      -4.3062      1.00000
    216      -3.0540      1.00000
    217      -3.0263      1.00000
    218      -3.0070      1.00000
    219      -2.9836      1.00000
    220      -2.9785      1.00000
    221      -2.9720      1.00000
    222      -2.9639      1.00000
    223      -2.9570      1.00000
    224      -2.9280      1.00000
    225      -2.9051      1.00000
    226      -2.9016      1.00000
    227      -2.8921      1.00000
    228      -2.8498      1.00000
    229      -2.8494      1.00000
    230      -2.8426      1.00000
    231      -2.8016      1.00000
    232      -2.7712      1.00000
    233      -2.7460      1.00000
    234      -2.7328      1.00000
    235      -2.6404      1.00000
    236      -2.5098      1.00000
    237      -2.4944      1.00000
    238      -2.4221      1.00000
    239      -2.3780      1.00000
    240      -2.3712      1.00000
    241      -2.3260      1.00000
    242      -2.3174      1.00000
    243      -2.2666      1.00000
    244      -2.1727      1.00000
    245      -2.1539      1.00000
    246      -2.1302      1.00000
    247      -2.0959      1.00000
    248      -1.9919      1.00000
    249      -1.9862      1.00000
    250      -1.9780      1.00000
    251      -1.9415      1.00000
    252      -1.9317      1.00000
    253      -1.9265      1.00000
    254      -1.9165      1.00000
    255      -1.9155      1.00000
    256      -1.9049      1.00000
    257      -1.8901      1.00000
    258      -1.8846      1.00000
    259      -1.8721      1.00000
    260      -1.8586      1.00000
    261      -1.8328      1.00000
    262      -1.8154      1.00000
    263      -1.7876      1.00000
    264      -1.7802      1.00000
    265      -1.7629      1.00000
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    568      10.2335      0.00000
 Fermi energy:         2.4034565513

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4958      1.00000
      2     -58.4814      1.00000
      3     -58.4654      1.00000
      4     -58.4632      1.00000
      5     -58.4551      1.00000
      6     -58.4537      1.00000
      7     -58.4497      1.00000
      8     -58.4428      1.00000
      9     -58.4409      1.00000
     10     -58.4392      1.00000
     11     -58.4361      1.00000
     12     -58.4350      1.00000
     13     -58.4255      1.00000
     14     -58.4241      1.00000
     15     -58.4160      1.00000
     16     -58.4137      1.00000
     17     -58.3995      1.00000
     18     -58.3978      1.00000
     19     -58.3920      1.00000
     20     -58.3898      1.00000
     21     -58.3896      1.00000
     22     -58.3689      1.00000
     23     -58.3673      1.00000
     24     -58.3641      1.00000
     25     -58.3541      1.00000
     26     -58.3250      1.00000
     27     -58.3096      1.00000
     28     -58.1288      1.00000
     29     -58.1205      1.00000
     30     -58.1109      1.00000
     31     -58.0818      1.00000
     32     -58.0774      1.00000
     33     -58.0451      1.00000
     34     -58.0347      1.00000
     35     -57.9982      1.00000
     36     -33.3149      1.00000
     37     -33.2916      1.00000
     38     -33.2786      1.00000
     39     -33.2613      1.00000
     40     -33.2571      1.00000
     41     -33.2550      1.00000
     42     -33.2341      1.00000
     43     -33.2293      1.00000
     44     -33.2110      1.00000
     45     -33.2087      1.00000
     46     -33.2042      1.00000
     47     -33.2010      1.00000
     48     -33.1983      1.00000
     49     -33.1914      1.00000
     50     -33.1856      1.00000
     51     -33.1698      1.00000
     52     -33.1680      1.00000
     53     -33.1610      1.00000
     54     -33.1522      1.00000
     55     -33.1408      1.00000
     56     -33.1332      1.00000
     57     -33.1239      1.00000
     58     -33.1188      1.00000
     59     -33.1154      1.00000
     60     -33.1117      1.00000
     61     -33.1070      1.00000
     62     -33.0993      1.00000
     63     -33.0907      1.00000
     64     -33.0900      1.00000
     65     -33.0866      1.00000
     66     -33.0815      1.00000
     67     -33.0733      1.00000
     68     -33.0688      1.00000
     69     -33.0680      1.00000
     70     -33.0615      1.00000
     71     -33.0596      1.00000
     72     -33.0504      1.00000
     73     -33.0490      1.00000
     74     -33.0446      1.00000
     75     -33.0407      1.00000
     76     -33.0393      1.00000
     77     -33.0370      1.00000
     78     -33.0336      1.00000
     79     -33.0298      1.00000
     80     -33.0259      1.00000
     81     -33.0217      1.00000
     82     -33.0186      1.00000
     83     -33.0164      1.00000
     84     -33.0104      1.00000
     85     -33.0037      1.00000
     86     -32.9996      1.00000
     87     -32.9963      1.00000
     88     -32.9904      1.00000
     89     -32.9877      1.00000
     90     -32.9856      1.00000
     91     -32.9753      1.00000
     92     -32.9719      1.00000
     93     -32.9671      1.00000
     94     -32.9583      1.00000
     95     -32.9544      1.00000
     96     -32.9483      1.00000
     97     -32.9471      1.00000
     98     -32.9430      1.00000
     99     -32.9382      1.00000
    100     -32.9354      1.00000
    101     -32.9258      1.00000
    102     -32.9207      1.00000
    103     -32.9144      1.00000
    104     -32.9113      1.00000
    105     -32.9091      1.00000
    106     -32.9030      1.00000
    107     -32.9011      1.00000
    108     -32.8927      1.00000
    109     -32.8882      1.00000
    110     -32.8873      1.00000
    111     -32.8837      1.00000
    112     -32.8760      1.00000
    113     -32.8735      1.00000
    114     -32.8696      1.00000
    115     -32.8642      1.00000
    116     -32.8548      1.00000
    117     -32.8497      1.00000
    118     -32.8473      1.00000
    119     -32.8420      1.00000
    120     -32.8132      1.00000
    121     -32.7951      1.00000
    122     -32.7706      1.00000
    123     -32.7637      1.00000
    124     -32.7613      1.00000
    125     -32.7236      1.00000
    126     -32.7191      1.00000
    127     -32.7022      1.00000
    128     -32.6971      1.00000
    129     -32.6870      1.00000
    130     -32.6817      1.00000
    131     -32.6784      1.00000
    132     -32.6691      1.00000
    133     -32.6661      1.00000
    134     -32.6411      1.00000
    135     -32.6351      1.00000
    136     -32.6231      1.00000
    137     -32.6138      1.00000
    138     -32.5869      1.00000
    139     -32.5759      1.00000
    140     -32.5431      1.00000
    141     -26.5395      1.00000
    142     -17.1707      1.00000
    143     -16.8111      1.00000
    144     -16.8005      1.00000
    145     -16.7702      1.00000
    146     -16.7039      1.00000
    147     -16.5830      1.00000
    148     -16.5737      1.00000
    149     -16.5246      1.00000
    150     -16.5028      1.00000
    151     -16.4607      1.00000
    152     -16.4237      1.00000
    153     -16.2819      1.00000
    154     -16.2388      1.00000
    155     -16.2197      1.00000
    156     -16.1262      1.00000
    157     -16.0999      1.00000
    158     -16.0467      1.00000
    159     -15.9818      1.00000
    160     -15.9704      1.00000
    161     -15.9596      1.00000
    162     -15.9575      1.00000
    163     -15.9511      1.00000
    164     -15.9415      1.00000
    165     -15.9139      1.00000
    166     -15.9091      1.00000
    167     -15.8976      1.00000
    168     -15.8835      1.00000
    169     -15.8791      1.00000
    170     -15.8664      1.00000
    171     -15.8548      1.00000
    172     -15.8470      1.00000
    173     -15.8402      1.00000
    174     -15.8313      1.00000
    175     -15.8203      1.00000
    176     -15.8066      1.00000
    177     -15.7853      1.00000
    178     -15.7560      1.00000
    179     -15.6973      1.00000
    180     -15.6705      1.00000
    181     -15.6597      1.00000
    182     -15.6482      1.00000
    183     -15.6415      1.00000
    184     -15.6342      1.00000
    185     -15.6257      1.00000
    186     -15.6078      1.00000
    187     -15.5798      1.00000
    188     -15.5594      1.00000
    189     -15.5538      1.00000
    190     -15.5430      1.00000
    191     -15.5317      1.00000
    192     -15.5249      1.00000
    193     -15.5147      1.00000
    194     -15.5005      1.00000
    195     -15.4831      1.00000
    196     -15.4775      1.00000
    197     -15.4682      1.00000
    198     -15.4616      1.00000
    199     -15.4461      1.00000
    200     -15.4401      1.00000
    201     -15.4251      1.00000
    202     -15.4077      1.00000
    203     -15.4016      1.00000
    204     -15.3740      1.00000
    205     -15.3469      1.00000
    206     -15.3308      1.00000
    207     -15.2987      1.00000
    208     -15.1675      1.00000
    209     -15.1125      1.00000
    210     -15.0718      1.00000
    211     -15.0330      1.00000
    212     -13.3384      1.00000
    213      -6.4741      1.00000
    214      -6.1273      1.00000
    215      -4.2958      1.00000
    216      -3.0548      1.00000
    217      -3.0269      1.00000
    218      -3.0072      1.00000
    219      -2.9840      1.00000
    220      -2.9778      1.00000
    221      -2.9715      1.00000
    222      -2.9644      1.00000
    223      -2.9569      1.00000
    224      -2.9281      1.00000
    225      -2.9051      1.00000
    226      -2.9016      1.00000
    227      -2.8919      1.00000
    228      -2.8501      1.00000
    229      -2.8488      1.00000
    230      -2.8425      1.00000
    231      -2.8016      1.00000
    232      -2.7713      1.00000
    233      -2.7463      1.00000
    234      -2.7327      1.00000
    235      -2.6405      1.00000
    236      -2.5110      1.00000
    237      -2.4937      1.00000
    238      -2.4217      1.00000
    239      -2.3787      1.00000
    240      -2.3701      1.00000
    241      -2.3253      1.00000
    242      -2.3176      1.00000
    243      -2.2660      1.00000
    244      -2.1755      1.00000
    245      -2.1521      1.00000
    246      -2.1291      1.00000
    247      -2.0960      1.00000
    248      -1.9922      1.00000
    249      -1.9853      1.00000
    250      -1.9782      1.00000
    251      -1.9418      1.00000
    252      -1.9313      1.00000
    253      -1.9267      1.00000
    254      -1.9160      1.00000
    255      -1.9142      1.00000
    256      -1.9031      1.00000
    257      -1.8907      1.00000
    258      -1.8848      1.00000
    259      -1.8720      1.00000
    260      -1.8585      1.00000
    261      -1.8325      1.00000
    262      -1.8151      1.00000
    263      -1.7877      1.00000
    264      -1.7798      1.00000
    265      -1.7626      1.00000
    266      -1.7434      1.00000
    267      -1.7219      1.00000
    268      -1.7109      1.00000
    269      -1.6969      1.00000
    270      -1.6619      1.00000
    271      -1.6518      1.00000
    272      -1.6434      1.00000
    273      -1.6326      1.00000
    274      -1.6077      1.00000
    275      -1.5946      1.00000
    276      -1.5758      1.00000
    277      -1.5635      1.00000
    278      -1.4600      1.00000
    279      -1.4384      1.00000
    280      -1.4207      1.00000
    281      -1.3957      1.00000
    282      -1.3668      1.00000
    283      -1.3571      1.00000
    284      -1.3234      1.00000
    285      -1.2999      1.00000
    286      -1.2909      1.00000
    287      -1.2682      1.00000
    288      -1.2576      1.00000
    289      -1.2347      1.00000
    290      -1.2243      1.00000
    291      -1.2125      1.00000
    292      -1.2097      1.00000
    293      -1.1826      1.00000
    294      -1.1666      1.00000
    295      -1.1539      1.00000
    296      -1.1485      1.00000
    297      -1.1355      1.00000
    298      -1.1267      1.00000
    299      -1.1189      1.00000
    300      -1.0991      1.00000
    301      -1.0828      1.00000
    302      -1.0800      1.00000
    303      -1.0605      1.00000
    304      -1.0525      1.00000
    305      -1.0423      1.00000
    306      -1.0201      1.00000
    307      -1.0149      1.00000
    308      -0.9875      1.00000
    309      -0.9753      1.00000
    310      -0.9654      1.00000
    311      -0.9568      1.00000
    312      -0.9485      1.00000
    313      -0.9420      1.00000
    314      -0.9168      1.00000
    315      -0.9058      1.00000
    316      -0.8912      1.00000
    317      -0.8486      1.00000
    318      -0.8163      1.00000
    319      -0.7956      1.00000
    320      -0.7567      1.00000
    321      -0.7129      1.00000
    322      -0.7074      1.00000
    323      -0.6255      1.00000
    324      -0.5845      1.00000
    325      -0.5554      1.00000
    326      -0.5168      1.00000
    327      -0.4910      1.00000
    328      -0.3360      1.00000
    329      -0.2791      1.00000
    330      -0.2336      1.00000
    331      -0.2207      1.00000
    332      -0.2044      1.00000
    333      -0.1695      1.00000
    334      -0.1435      1.00000
    335      -0.1310      1.00000
    336      -0.1077      1.00000
    337      -0.1032      1.00000
    338      -0.0858      1.00000
    339      -0.0756      1.00000
    340      -0.0476      1.00000
    341      -0.0409      1.00000
    342      -0.0360      1.00000
    343      -0.0257      1.00000
    344      -0.0161      1.00000
    345       0.0530      1.00000
    346       0.0713      1.00000
    347       0.1088      1.00000
    348       0.1465      1.00000
    349       0.1676      1.00000
    350       0.2917      1.00000
    351       0.3371      1.00000
    352       0.3557      1.00000
    353       0.3852      1.00000
    354       0.3985      1.00000
    355       0.4135      1.00000
    356       0.4436      1.00000
    357       0.4660      1.00000
    358       0.4899      1.00000
    359       0.4943      1.00000
    360       0.5263      1.00000
    361       0.5529      1.00000
    362       0.5601      1.00000
    363       0.5996      1.00000
    364       0.6216      1.00000
    365       0.6463      1.00000
    366       0.6699      1.00000
    367       0.6897      1.00000
    368       0.7167      1.00000
    369       0.7202      1.00000
    370       0.7485      1.00000
    371       0.7802      1.00000
    372       0.8014      1.00000
    373       0.8254      1.00000
    374       0.8485      1.00000
    375       0.9215      1.00000
    376       0.9393      1.00000
    377       0.9676      1.00000
    378       1.0378      1.00000
    379       1.0663      1.00000
    380       1.0810      1.00000
    381       1.0839      1.00000
    382       1.1281      1.00000
    383       1.1615      1.00000
    384       1.1837      1.00000
    385       1.1957      1.00000
    386       1.2178      1.00000
    387       1.2420      1.00000
    388       1.2609      1.00000
    389       1.2957      1.00000
    390       1.2990      1.00000
    391       1.3152      1.00000
    392       1.3202      1.00000
    393       1.3650      1.00000
    394       1.3687      1.00000
    395       1.3752      1.00000
    396       1.3882      1.00000
    397       1.3944      1.00000
    398       1.3984      1.00000
    399       1.4126      1.00000
    400       1.4255      1.00000
    401       1.4378      1.00000
    402       1.4459      1.00000
    403       1.4518      1.00000
    404       1.4918      1.00000
    405       1.5089      1.00000
    406       1.5491      1.00000
    407       1.5649      1.00000
    408       1.5898      1.00000
    409       1.6155      1.00000
    410       1.6435      1.00000
    411       1.6615      1.00000
    412       1.6756      1.00000
    413       1.7726      1.00000
    414       1.8618      1.00000
    415       1.9060      1.00000
    416       1.9376      1.00000
    417       1.9562      1.00000
    418       1.9734      1.00000
    419       1.9766      1.00000
    420       1.9885      1.00000
    421       2.0090      1.00000
    422       2.0197      1.00000
    423       2.0800      1.00000
    424       2.1273      1.00000
    425       2.1423      1.00000
    426       2.1567      1.00000
    427       4.9870      0.00000
    428       6.0241      0.00000
    429       6.3645      0.00000
    430       6.4591      0.00000
    431       6.7509      0.00000
    432       6.8934      0.00000
    433       6.9070      0.00000
    434       6.9223      0.00000
    435       6.9486      0.00000
    436       6.9582      0.00000
    437       6.9666      0.00000
    438       6.9828      0.00000
    439       6.9951      0.00000
    440       7.0612      0.00000
    441       7.0858      0.00000
    442       7.0943      0.00000
    443       7.0983      0.00000
    444       7.1092      0.00000
    445       7.1184      0.00000
    446       7.1312      0.00000
    447       7.1414      0.00000
    448       7.1529      0.00000
    449       7.1575      0.00000
    450       7.1766      0.00000
    451       7.1905      0.00000
    452       7.1993      0.00000
    453       7.2097      0.00000
    454       7.2276      0.00000
    455       7.2614      0.00000
    456       7.2666      0.00000
    457       7.2740      0.00000
    458       7.2787      0.00000
    459       7.2927      0.00000
    460       7.3113      0.00000
    461       7.3314      0.00000
    462       7.3516      0.00000
    463       7.3631      0.00000
    464       7.3880      0.00000
    465       7.4020      0.00000
    466       7.4259      0.00000
    467       7.4345      0.00000
    468       7.4398      0.00000
    469       7.4580      0.00000
    470       7.4739      0.00000
    471       7.4865      0.00000
    472       7.5093      0.00000
    473       7.5191      0.00000
    474       7.5424      0.00000
    475       7.5535      0.00000
    476       7.5631      0.00000
    477       7.5801      0.00000
    478       7.5994      0.00000
    479       7.6113      0.00000
    480       7.6156      0.00000
    481       7.6275      0.00000
    482       7.6349      0.00000
    483       7.6641      0.00000
    484       7.6834      0.00000
    485       7.6913      0.00000
    486       7.7167      0.00000
    487       7.7399      0.00000
    488       7.7648      0.00000
    489       7.7801      0.00000
    490       7.8721      0.00000
    491       7.8735      0.00000
    492       7.8822      0.00000
    493       7.8876      0.00000
    494       7.9101      0.00000
    495       7.9184      0.00000
    496       7.9490      0.00000
    497       7.9628      0.00000
    498       7.9698      0.00000
    499       7.9773      0.00000
    500       7.9959      0.00000
    501       8.0258      0.00000
    502       8.0523      0.00000
    503       8.0603      0.00000
    504       8.1049      0.00000
    505       8.1771      0.00000
    506       8.2464      0.00000
    507       8.2753      0.00000
    508       8.2949      0.00000
    509       8.3069      0.00000
    510       8.3431      0.00000
    511       8.3467      0.00000
    512       8.3831      0.00000
    513       8.3891      0.00000
    514       8.3970      0.00000
    515       8.4062      0.00000
    516       8.4293      0.00000
    517       8.4565      0.00000
    518       8.4654      0.00000
    519       8.4842      0.00000
    520       8.5086      0.00000
    521       8.5786      0.00000
    522       8.5957      0.00000
    523       8.6061      0.00000
    524       8.6512      0.00000
    525       8.6704      0.00000
    526       8.7399      0.00000
    527       8.8323      0.00000
    528       8.8478      0.00000
    529       8.8857      0.00000
    530       8.9057      0.00000
    531       8.9536      0.00000
    532       8.9937      0.00000
    533       9.0228      0.00000
    534       9.0352      0.00000
    535       9.0578      0.00000
    536       9.1157      0.00000
    537       9.1583      0.00000
    538       9.1932      0.00000
    539       9.2033      0.00000
    540       9.2319      0.00000
    541       9.2352      0.00000
    542       9.2695      0.00000
    543       9.2836      0.00000
    544       9.3591      0.00000
    545       9.3685      0.00000
    546       9.5068      0.00000
    547       9.5512      0.00000
    548       9.6946      0.00000
    549       9.7141      0.00000
    550       9.7910      0.00000
    551       9.8252      0.00000
    552       9.8329      0.00000
    553       9.8541      0.00000
    554       9.8951      0.00000
    555       9.9092      0.00000
    556       9.9210      0.00000
    557       9.9396      0.00000
    558       9.9742      0.00000
    559       9.9848      0.00000
    560      10.0184      0.00000
    561      10.0603      0.00000
    562      10.0713      0.00000
    563      10.1039      0.00000
    564      10.1434      0.00000
    565      10.1713      0.00000
    566      10.2049      0.00000
    567      10.2289      0.00000
    568      10.2372      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.128   0.021   0.009  -0.001  -0.028  -0.009   0.001
-19.128   7.102   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.021   0.013 -23.100   0.041  -0.004   7.504  -0.030   0.002
  0.009   0.003   0.041 -23.148  -0.002  -0.030   7.539   0.001
 -0.001  -0.001  -0.004  -0.002 -23.151   0.002   0.001   7.542
 -0.028   0.002   7.504  -0.030   0.002   6.415   0.013  -0.001
 -0.009   0.001  -0.030   7.539   0.001   0.013   6.398  -0.001
  0.001  -0.000   0.002   0.001   7.542  -0.001  -0.001   6.393
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.013  -0.009  -0.041  -0.014  -0.001   0.023   0.004   0.001
 -0.002  -0.001  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.011  -0.050  -0.017  -0.001   0.029   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.127   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.127   7.101   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.013 -23.099   0.042  -0.003   7.503  -0.030   0.002
  0.009   0.003   0.042 -23.147  -0.002  -0.030   7.539   0.001
 -0.001  -0.001  -0.003  -0.002 -23.150   0.002   0.001   7.541
 -0.028   0.002   7.503  -0.030   0.002   6.415   0.013  -0.001
 -0.010   0.001  -0.030   7.539   0.001   0.013   6.398  -0.000
  0.001  -0.000   0.002   0.001   7.541  -0.001  -0.000   6.393
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.014  -0.009  -0.041  -0.015  -0.001   0.024   0.005   0.001
 -0.002  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.051  -0.018  -0.001   0.029   0.006   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.015  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.120  -0.015   0.006  -0.030   0.519  -0.292   0.011  -0.313   0.019  -0.323   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.004  -0.082   0.043   0.001   0.095  -0.004   0.072  -0.036
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081   0.000   0.002  -0.000   0.017  -0.000   0.063  -0.001  -0.001  -0.015
 -0.000   0.000   0.000   0.000   1.962  -0.000   0.000  -0.082   0.021   0.002  -0.003   0.049   0.000  -0.019  -0.002   0.002
 -0.001  -0.120  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.022  -0.460   0.210   0.009   0.461  -0.014   0.294  -0.130
 -0.000  -0.015   0.003  -0.081   0.000   0.024   0.192   0.000   0.009  -0.045   0.050  -0.002   0.305  -0.005   0.026  -0.030
  0.000   0.006  -0.000   0.000  -0.082  -0.002   0.000   0.208   0.047   0.011  -0.015   0.315   0.003  -0.037  -0.006   0.010
 -0.002  -0.030   0.004   0.002   0.021   0.022   0.009   0.047   3.168  -0.042   0.053   0.598   0.182  -1.891   0.023  -0.037
  0.038   0.519  -0.082  -0.000   0.002  -0.460  -0.045   0.011  -0.042   4.321  -0.680  -0.034  -1.368   0.024  -2.689   0.428
 -0.015  -0.292   0.043   0.017  -0.003   0.210   0.050  -0.015   0.053  -0.680   8.519   0.035   0.509  -0.037   0.424  -5.549
 -0.000   0.011   0.001  -0.000   0.049   0.009  -0.002   0.315   0.598  -0.034   0.035   3.272   0.053  -0.380   0.020  -0.024
 -0.032  -0.313   0.095   0.063   0.000   0.461   0.305   0.003   0.182  -1.368   0.509   0.053  10.431  -0.125   0.890  -0.352
  0.002   0.019  -0.004  -0.001  -0.019  -0.014  -0.005  -0.037  -1.891   0.024  -0.037  -0.380  -0.125   1.133  -0.014   0.026
 -0.034  -0.323   0.072  -0.001  -0.002   0.294   0.026  -0.006   0.023  -2.689   0.424   0.020   0.890  -0.014   1.700  -0.280
  0.014   0.192  -0.036  -0.015   0.002  -0.130  -0.030   0.010  -0.037   0.428  -5.549  -0.024  -0.352   0.026  -0.280   3.656
  0.000  -0.009  -0.001   0.000  -0.045  -0.006   0.001  -0.210  -0.382   0.020  -0.024  -2.078  -0.035   0.247  -0.012   0.017
  0.027   0.196  -0.080  -0.056  -0.000  -0.292  -0.210  -0.003  -0.125   0.887  -0.353  -0.035  -6.914   0.088  -0.597   0.249
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.697  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.789  10.371
    4        2.229   6.319   1.615  10.164
    5        2.229   6.319   1.615  10.162
    6        2.231   6.315   1.694  10.240
    7        2.230   6.320   1.619  10.169
    8        2.230   6.320   1.616  10.166
    9        2.251   6.326   1.769  10.345
   10        2.236   6.317   1.679  10.232
   11        2.231   6.304   1.676  10.212
   12        2.231   6.322   1.629  10.181
   13        2.232   6.324   1.623  10.179
   14        2.231   6.321   1.623  10.175
   15        2.228   6.315   1.622  10.165
   16        2.230   6.319   1.618  10.167
   17        2.230   6.319   1.617  10.166
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.647  10.207
   20        2.233   6.326   1.633  10.193
   21        2.234   6.328   1.635  10.198
   22        2.228   6.314   1.617  10.158
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.647  10.208
   25        2.230   6.319   1.614  10.162
   26        2.227   6.313   1.616  10.156
   27        2.252   6.328   1.775  10.355
   28        2.229   6.317   1.628  10.174
   29        2.231   6.322   1.628  10.181
   30        2.232   6.303   1.684  10.219
   31        2.230   6.319   1.620  10.168
   32        2.229   6.319   1.619  10.168
   33        2.235   6.315   1.672  10.222
   34        2.229   6.317   1.614  10.160
   35        2.232   6.324   1.625  10.180
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.109
   38        1.576   3.529   0.000   5.105
   39        1.576   3.553   0.000   5.129
   40        1.576   3.552   0.000   5.128
   41        1.577   3.554   0.000   5.131
   42        1.575   3.549   0.000   5.124
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.345   0.000   4.963
   46        1.596   3.498   0.000   5.094
   47        1.583   3.563   0.000   5.146
   48        1.575   3.551   0.000   5.126
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.576   3.552   0.000   5.127
   56        1.576   3.553   0.000   5.129
   57        1.576   3.528   0.000   5.105
   58        1.577   3.553   0.000   5.131
   59        1.577   3.553   0.000   5.130
   60        1.581   3.530   0.000   5.111
   61        1.576   3.548   0.000   5.123
   62        1.576   3.551   0.000   5.127
   63        1.620   3.335   0.000   4.955
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.563   0.000   5.146
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.549   0.000   5.123
   72        1.577   3.550   0.000   5.127
   73        1.577   3.556   0.000   5.134
   74        1.576   3.553   0.000   5.129
   75        1.575   3.546   0.000   5.120
   76        1.575   3.550   0.000   5.125
   77        1.576   3.553   0.000   5.129
   78        1.577   3.554   0.000   5.130
   79        1.576   3.551   0.000   5.127
   80        1.576   3.548   0.000   5.124
   81        1.580   3.545   0.000   5.125
   82        1.578   3.560   0.000   5.138
   83        1.579   3.568   0.000   5.147
   84        1.576   3.551   0.000   5.127
   85        1.576   3.551   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.548   0.000   5.125
   88        1.576   3.548   0.000   5.124
   89        1.577   3.554   0.000   5.131
   90        1.577   3.553   0.000   5.130
   91        1.577   3.554   0.000   5.130
   92        1.575   3.548   0.000   5.124
   93        1.576   3.553   0.000   5.129
   94        1.576   3.547   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.578   3.556   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.547   0.000   5.123
   99        1.580   3.546   0.000   5.126
  100        1.577   3.550   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.578   3.567   0.000   5.145
  103        1.577   3.553   0.000   5.130
  104        1.576   3.553   0.000   5.129
  105        1.578   3.563   0.000   5.140
  106        1.576   3.550   0.000   5.126
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.837 476.308  57.841 725.986



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.001   0.002
   28        0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.011
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.008   0.000   0.008
   46        0.001   0.009   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.013   0.000  -0.013
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.008
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102       -0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.003  -0.001   0.002
 
    CHARGE:  cpu time    0.1206: real time    0.1222
    FORLOC:  cpu time    0.0341: real time    0.0344
    FORHF :  cpu time  112.2841: real time  113.1590
    FORNL :  cpu time    0.7944: real time    0.7949
    STRESS:  cpu time    2.3661: real time    2.4089
    FORCOR:  cpu time    0.3520: real time    0.3528
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0018: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21494.78129-21487.76094-14927.26634   206.52804   302.64182   303.04020
  Hartree  7276.05665  7275.56679 11541.41088    86.78198   186.70679   189.52151
  E(xc)   -3311.19423 -3311.13675 -3309.95641     0.36895     0.23232     0.21883
  Local     -64.48412   -69.09240-10843.07118  -270.34203  -480.04808  -484.25578
  n-local -1039.53850 -1039.82740 -1037.34133    -2.36990    -2.25684    -2.34009
  augment  2305.90324  2305.77521  2302.30948    -1.30303     0.07089     0.16112
  Kinetic 15838.16417 15835.15986 15792.00683   -19.03841    -5.99805    -4.34141
  Fock    -2681.41096 -2681.32616 -2681.84704    -0.64495    -0.95294    -0.94191
  -------------------------------------------------------------------------------------
  Total      -2.04181    -3.39858     5.48813    -0.01936     0.39591     1.06246
  in kB      -2.66433    -4.43476     7.16139    -0.02527     0.51662     1.38640
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.745E+01 0.877E+02 -.880E+01   0.747E+01 -.886E+02 0.897E+01   0.118E+00 -.271E+01 -.570E+00   -.139E-01 0.136E-01 0.192E-02
   0.169E+02 -.192E+03 0.108E+02   -.170E+02 0.189E+03 -.123E+02   -.708E-01 -.199E+01 -.161E+01   -.139E-01 -.993E-02 -.270E-02
   0.188E+03 -.129E+02 -.196E+02   -.185E+03 0.132E+02 0.212E+02   0.188E+01 0.150E+00 0.158E+01   0.104E-01 -.616E-03 -.261E-02
   0.262E+02 0.542E+02 -.571E+00   -.263E+02 -.542E+02 0.549E+00   0.773E-01 0.780E-01 0.108E+00   0.853E-03 0.151E-01 0.303E-02
   0.443E+02 -.480E+02 -.394E+00   -.441E+02 0.477E+02 0.363E+00   0.361E+00 -.142E+00 0.388E-01   0.211E-02 -.110E-01 0.133E-02
   -.858E+02 0.884E+01 0.340E+01   0.867E+02 -.886E+01 -.389E+01   0.262E+01 -.524E-01 0.487E+00   0.910E-02 -.575E-02 0.951E-03
   -.154E+02 0.154E+02 -.207E+01   0.158E+02 -.157E+02 0.207E+01   0.298E+00 -.331E+00 -.215E-01   0.141E-01 0.120E-01 0.407E-02
   -.554E+02 -.345E+02 -.332E+01   0.554E+02 0.346E+02 0.335E+01   0.554E-01 -.530E-01 -.848E-01   0.140E-01 -.660E-02 -.132E-02
   0.134E+02 0.733E+01 -.294E+03   -.138E+02 -.656E+01 0.291E+03   -.410E+00 0.149E+01 -.158E+01   -.157E-01 -.150E-01 -.702E-02
   -.144E+01 0.792E+02 -.152E+03   0.130E+01 -.811E+02 0.153E+03   -.137E+00 -.173E+01 0.111E+01   -.155E-01 0.884E-02 -.479E-02
   0.328E+01 -.103E+03 -.400E+02   -.357E+01 0.100E+03 0.391E+02   -.555E-01 -.235E+01 -.104E+00   -.118E-01 0.697E-02 -.269E-02
   0.442E+02 -.341E+02 -.475E+02   -.442E+02 0.341E+02 0.478E+02   -.103E+00 -.186E-01 0.975E-01   0.241E-02 -.878E-02 -.730E-02
   0.385E+02 0.282E+02 -.625E+02   -.388E+02 -.284E+02 0.623E+02   -.145E+00 -.172E+00 -.412E+00   0.243E-02 0.742E-02 -.728E-02
   0.244E+02 0.335E+01 -.178E+02   -.241E+02 -.334E+01 0.178E+02   0.242E+00 -.157E+00 0.193E-01   -.516E-05 0.264E-02 -.661E-02
   -.457E+02 -.248E+02 -.327E+02   0.456E+02 0.249E+02 0.331E+02   -.107E+00 0.274E-01 0.355E+00   0.106E-01 -.119E-01 -.225E-02
   -.155E+02 0.261E+02 -.349E+02   0.159E+02 -.262E+02 0.348E+02   0.747E-01 -.126E+00 -.156E+00   0.123E-01 0.737E-02 -.103E-01
   -.222E+02 0.393E+01 -.116E+02   0.222E+02 -.398E+01 0.115E+02   0.538E-01 0.627E-01 0.121E+00   0.114E-01 0.370E-02 -.568E-02
   0.299E+02 -.313E+02 0.268E+01   -.291E+02 0.305E+02 -.271E+01   0.578E+00 -.646E+00 -.778E-01   -.112E-01 -.123E-01 -.324E-03
   -.552E+00 0.183E+02 0.867E+01   0.296E-01 -.174E+02 -.837E+01   -.838E+00 0.570E+00 0.218E+00   -.887E-02 0.685E-02 -.172E-02
   0.209E+02 -.930E-01 0.115E+01   -.209E+02 0.949E-02 -.112E+01   0.667E-01 -.175E+00 0.193E+00   -.735E-02 0.501E-02 0.146E-02
   0.685E+01 -.242E+02 0.592E+01   -.680E+01 0.242E+02 -.598E+01   0.101E+00 -.254E-01 -.141E+00   0.162E-01 -.977E-02 -.231E-03
   0.438E+01 0.241E+02 0.184E+02   -.453E+01 -.239E+02 -.183E+02   -.643E-01 0.196E+00 0.153E+00   0.167E-01 0.970E-02 -.176E-02
   -.454E+01 0.703E+00 -.247E+01   0.456E+01 -.879E+00 0.250E+01   0.337E-01 -.980E-02 -.680E-01   0.133E-01 0.221E-03 -.844E-03
   -.168E+02 -.153E+01 -.262E+01   0.158E+02 0.222E+01 0.220E+01   -.617E+00 0.778E+00 -.188E+00   -.162E-02 -.834E-02 0.168E-02
   0.159E+01 0.353E+01 0.385E+01   -.129E+01 -.366E+01 -.393E+01   0.173E+00 -.184E+00 -.141E-01   -.584E-02 0.709E-02 -.436E-02
   -.214E+02 0.326E+01 -.159E+02   0.212E+02 -.330E+01 0.158E+02   -.154E+00 0.138E+00 -.142E+00   -.288E-02 -.152E-02 0.877E-03
   -.107E+02 -.196E+02 0.294E+03   0.101E+02 0.200E+02 -.292E+03   -.156E+01 0.190E+00 0.145E+01   -.167E-01 -.252E-02 0.899E-02
   0.225E+02 0.505E+02 0.287E+02   -.225E+02 -.505E+02 -.290E+02   0.680E-01 -.106E-01 -.422E+00   -.112E-01 0.130E-01 0.238E-02
   0.293E+02 -.491E+02 0.464E+02   -.293E+02 0.490E+02 -.467E+02   -.393E-02 -.584E-01 -.155E+00   -.108E-01 -.119E-01 0.507E-02
   0.118E+03 -.422E+00 0.426E+02   -.115E+03 0.641E+00 -.416E+02   0.260E+01 0.183E+00 0.300E-01   0.191E-01 -.172E-03 0.888E-02
   -.775E+00 0.273E+02 0.115E+02   0.832E+00 -.274E+02 -.115E+02   0.199E+00 0.238E-02 -.105E+00   0.152E-01 0.111E-01 0.882E-02
   -.489E+01 -.253E+02 0.175E+02   0.491E+01 0.253E+02 -.175E+02   0.989E-01 -.129E+00 -.349E-01   0.158E-01 -.102E-01 0.575E-02
   -.858E+02 -.242E+01 0.149E+03   0.877E+02 0.256E+01 -.150E+03   0.158E+01 0.812E-01 -.119E+01   -.122E-01 -.139E-02 0.699E-02
   -.224E+02 0.233E+02 0.317E+02   0.225E+02 -.236E+02 -.315E+02   0.294E+00 -.693E-01 0.554E-01   -.404E-02 0.110E-01 0.516E-02
   -.313E+02 -.399E+02 0.697E+02   0.314E+02 0.400E+02 -.695E+02   0.183E+00 0.137E+00 0.550E+00   -.368E-02 -.813E-02 0.339E-02
   0.123E+02 0.996E+01 -.134E+03   -.129E+02 -.919E+01 0.138E+03   0.574E+00 -.742E+00 -.342E+01   -.107E-01 -.238E-02 -.948E-03
   0.960E+00 0.932E+02 0.765E+02   -.956E+00 -.102E+03 -.835E+02   -.176E-01 0.802E+01 0.616E+01   -.306E-02 0.479E-02 -.152E-02
   0.674E+01 -.372E+02 0.677E+02   -.639E+01 0.348E+02 -.760E+02   -.342E+00 0.211E+01 0.720E+01   -.185E-02 -.816E-02 -.667E-02
   0.457E+02 -.428E+01 0.624E+02   -.466E+02 0.427E+01 -.699E+02   0.793E+00 0.529E-01 0.658E+01   0.364E-02 -.134E-02 -.606E-02
   0.137E+02 0.227E+02 0.878E+02   -.138E+02 -.237E+02 -.951E+02   0.133E+00 0.739E+00 0.629E+01   -.413E-02 0.948E-02 -.460E-02
   0.115E+02 -.897E+01 0.870E+02   -.111E+02 0.859E+01 -.944E+02   -.351E+00 0.351E+00 0.642E+01   -.468E-02 -.544E-02 0.366E-03
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 -----------------------------------------------------------------------------------------------
   0.290E+02 -.287E+02 -.143E+01   -.297E-12 0.249E-12 -.142E-13   -.114E+02 0.119E+02 0.334E+00   0.547E-02 -.790E-02 -.408E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02731      5.49175      2.37054        -0.062865     -0.016503     -0.033045
      0.01395      9.20185      2.42510         0.000586     -0.052447     -0.010480
      4.01624      1.90607      2.34266         0.077837      0.035176      0.032420
      3.79817      5.66525      2.39143        -0.008843     -0.028368     -0.012092
      3.80953      9.45204      2.39014        -0.041653     -0.098183     -0.013998
      7.72668      1.89714      2.40120         0.055235     -0.032777     -0.052859
      7.58931      5.65043      2.39501         0.037277      0.022255      0.017343
      7.58919      9.44793      2.39134         0.002039      0.009911      0.029334
     11.27552      0.04197      9.31231         0.040060      0.013924      0.032756
     11.28849      3.60073      0.05229         0.019952      0.051355      0.052426
      0.00868      7.46767     -0.01545        -0.108464      0.021001      0.043224
      3.77287      0.00010     -0.01792        -0.013322      0.005751      0.064063
      3.75317      3.77919      9.55732        -0.033723     -0.009375      0.009834
      3.80571      7.55389      0.01208         0.010674      0.033860     -0.010343
      7.52028      0.01222      0.00738         0.025411      0.030641     -0.016193
      7.55325      3.78064     -0.00721         0.055477     -0.018658      0.010358
      7.56809      7.56198      0.01983         0.034230     -0.074821     -0.053848
      1.95592     11.25065      7.16817        -0.017869      0.082603     -0.028870
      1.83365      3.87313      7.24340        -0.009596      0.039342     -0.007235
      1.91283      7.55603      7.21739        -0.038508     -0.023252     -0.035215
      5.65683      0.01161      7.13920         0.041099      0.012126     -0.047221
      5.64720      3.80021      7.19707        -0.033967     -0.001027     -0.025589
      5.68465      7.55763      7.18079         0.022099     -0.043782      0.078257
      9.33978      0.06040      7.11723        -0.048285      0.092299     -0.059267
      9.43306      3.78221      7.18026         0.027411      0.049357     -0.050729
      9.43761      7.57193      7.17350         0.003889     -0.118373      0.006939
      1.85465      1.92920      5.03834         0.063699      0.071348      0.034689
      1.91335      5.68470      4.76275        -0.013750     -0.034477      0.120540
      1.91474      9.42356      4.77750        -0.011892      0.066693     -0.029719
      5.77263      1.91761      4.78789        -0.107140     -0.017608      0.057377
      5.68783      5.66778      4.77432         0.033109     -0.016483     -0.003642
      5.68655      9.43053      4.77314         0.021869      0.042572      0.019652
      9.62589      1.92163      4.71804         0.007766      0.052406     -0.003542
      9.47922      5.66692      4.78548        -0.075630     -0.073788      0.074664
      9.46245      9.46084      4.81001        -0.003686     -0.016603     -0.129625
     11.27058      1.80374      0.08616         0.027490     -0.091220     -0.004966
      0.00566      5.71242      0.35452        -0.020274      0.001644     -0.028555
      0.00873      9.65602      0.64270        -0.035711      0.036424     -0.047518
      3.79017      1.88815      0.35783        -0.001448      0.047690      0.018332
      3.77803      5.68095      0.42030         0.028780     -0.080450     -0.066858
      3.81312      9.44833      0.41926         0.031022      0.009895      0.003117
      7.60250      1.89704      0.40461        -0.040025     -0.062514      0.021123
      7.57198      5.67730      0.41877        -0.037512      0.067117      0.027474
      7.53928      9.44363      0.41890        -0.036180      0.046313     -0.034659
      0.52638      0.52316      2.25852         0.140081      0.197681      0.099465
      0.05897      3.78809      1.88914        -0.002542     -0.020012      0.079451
      0.00664      7.49976      1.99398         0.006371     -0.011101      0.075527
      3.73614      0.02812      1.96111         0.025516     -0.024482      0.016045
      3.71054      3.76241      1.96766         0.027410     -0.012762      0.045397
      3.79287      7.56424      1.98939        -0.035686     -0.013610      0.054882
      7.53979      0.00902      1.96460         0.030295      0.038027      0.009416
      7.60466      3.78283      1.98362        -0.075809     -0.056695      0.020150
      7.59491      7.56578      2.00105        -0.035937     -0.030098     -0.038323
      0.10778      1.91722      4.65951        -0.099256      0.043869     -0.023759
      0.02875      5.59718      4.37310        -0.057303      0.099997     -0.015708
      0.02133      9.42040      4.41437         0.009510      0.046609      0.003773
      3.54122      1.90434      4.11499         0.044003      0.041167     -0.017283
      3.79192      5.69474      4.36043         0.035343      0.003541     -0.004415
      3.79778      9.40080      4.35631        -0.066057      0.007064      0.030771
      7.51858      1.91019      4.43173         0.042206      0.017339     -0.037774
      7.55930      5.68056      4.37507         0.017551     -0.058867     -0.020235
      7.56274      9.42351      4.36462         0.050900      0.018069     -0.011700
      1.33614      1.39791      2.44038        -0.132672     -0.190800     -0.042824
      1.90858      5.66664      2.80293         0.040229      0.028492      0.050849
      1.88829      9.47023      2.81082         0.080899      0.035130      0.015400
      5.71997      1.92020      2.78301         0.081840     -0.039783      0.002245
      5.67904      5.63047      2.79183        -0.045546      0.041567     -0.019588
      5.68023      9.47034      2.79439        -0.041977      0.015613     -0.057293
      9.43250      1.82225      2.88438        -0.041317      0.035813     -0.046735
      9.45696      5.64436      2.80439         0.022702      0.017900      0.004166
      9.48075      9.53018      2.79893        -0.100653     -0.008571      0.043476
      1.95429     -0.02084      5.22312        -0.031646      0.088055      0.025998
      1.95662      3.83113      5.26760        -0.011868     -0.142641     -0.053925
      1.89906      7.55075      5.20387         0.004713     -0.016838      0.017526
      5.60365      0.01709      5.17001         0.008383     -0.011983     -0.041478
      5.60112      3.78438      5.18976         0.003463      0.010272     -0.031952
      5.66574      7.54960      5.20327         0.011455      0.079967     -0.071628
      9.42452      0.02126      5.17539         0.036424      0.016756      0.028232
      9.41758      3.78293      5.19673         0.047560      0.034207     -0.021558
      9.46606      7.55642      5.18919         0.001136     -0.039647     -0.025253
      1.92765      1.89625      6.86608         0.073960     -0.059697     -0.015476
      1.89607      5.70952      6.80751        -0.012872     -0.037181      0.035948
      1.93201      9.41539      6.77465        -0.022374      0.018258      0.038947
      5.63884      1.90438      6.74535         0.014889      0.017854      0.012521
      5.67646      5.67156      6.76488         0.031304     -0.055254      0.005094
      5.70945      9.44197      6.74774        -0.044199     -0.041536      0.029019
      9.43106      1.90330      6.80996         0.000936     -0.092834     -0.022638
      9.45079      5.67895      6.76113        -0.016372      0.101728      0.014940
      9.39418      9.44209      6.74173         0.014088      0.021173      0.081088
      1.91009     -0.03784      9.11595        -0.049116     -0.004460      0.036855
      1.87224      3.79131      9.18382         0.044762      0.007097      0.020331
      1.89766      7.62691      9.18357         0.031934     -0.009531     -0.003989
      5.65956      0.00814      9.14033         0.055785      0.022638      0.061176
      5.66259      3.79875      9.18001         0.005257     -0.035795      0.001049
      5.67721      7.56372      9.17146         0.087971      0.010116      0.035791
      9.38993     11.26557      9.09704        -0.008018      0.008871      0.008642
      9.43094      3.82006      9.16347        -0.024532     -0.055347     -0.053581
      9.45394      7.64068      9.17928        -0.000963     -0.037280     -0.026539
     -0.00388     11.26732      7.48660         0.001062     -0.049150     -0.006412
     -0.00500      3.80044      7.55043         0.024565     -0.005072     -0.001995
      0.01196      7.58488      7.60819        -0.037271     -0.026892      0.009891
      3.79895     11.29417      7.56397        -0.052367      0.007949      0.022881
      3.77356      3.80537      7.61968         0.074690      0.038473     -0.055016
      3.80110      7.55342      7.61650        -0.045330     -0.009187     -0.098531
      7.51022      0.03803      7.55389         0.085112     -0.023856     -0.022996
      7.53553      3.78167      7.60178        -0.022766     -0.005214     -0.036903
      7.56717      7.52946      7.61299        -0.066524      0.023889     -0.059290
 -----------------------------------------------------------------------------------
    total drift:                               -0.032726      0.053505     -0.137154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.24629967 eV

  energy  without entropy=    -1176.24629967  energy(sigma->0) =    -1176.24629967
 
 d Force = 0.1063949E-01[ 0.262E-02, 0.187E-01]  d Energy = 0.1051645E-01 0.123E-03
 d Force = 0.3009479E+01[ 0.297E+01, 0.305E+01]  d Ewald  = 0.3009491E+01-0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7906: real time    2.7916


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.010516  1 .order   -0.010639   -0.018656   -0.002623
  (g-gl).g = 0.297E-01      g.g   = 0.333E-01  gl.gl    = 0.276E-01
 g(Force)  = 0.333E-01   g(Stress)= 0.000E+00 ortho     =-0.132E-02
 gamma     =   1.07372
 trial     =   0.58486
 opt step  =   0.68599  (harmonic =   0.68053) maximal distance =0.00922279
 next E    = -1176.246526   (d E  =  -0.01074)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0587
    FEWALD:  cpu time    0.0031: real time    0.0031

 real space projection operators:
  total allocation   :      26275.50 KBytes
  max/ min on nodes  :       2199.88       2182.61

    ORTHCH:  cpu time    0.3183: real time    0.3190
     LOOP+:  cpu time  567.5090: real time  573.1459


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3173
    SETDIJ:  cpu time    2.4306: real time    2.4321
     EDDAV:  cpu time   58.2817: real time   58.6861
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1236: real time    0.1247
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1544: real time   61.5625

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1943483E-02  (-0.1142637E-01)
 number of electron     851.9999996 magnetization       0.0000001
 augmentation part      163.9735504 magnetization       0.0006177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.79924693
  -Hartree energ DENC   =    -26092.73784394
  -exchange      EXHF   =      2658.07430941
  -V(xc)+E(xc)   XCENC  =      3214.49201543
  PAW double counting   =    104504.50621965  -103543.81312724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78380650
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24435723 eV

  energy without entropy =    -1176.24435723  energy(sigma->0) =    -1176.24435723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3251
    SETDIJ:  cpu time    2.4242: real time    2.4512
     EDDAV:  cpu time   57.9945: real time   59.6681
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1244: real time    0.1247
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.8657: real time   62.5715

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.2039041E-02  (-0.9501154E-03)
 number of electron     851.9999996 magnetization       0.0000001
 augmentation part      163.9734800 magnetization       0.0006187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.79924693
  -Hartree energ DENC   =    -26092.67438806
  -exchange      EXHF   =      2658.06175532
  -V(xc)+E(xc)   XCENC  =      3214.48886546
  PAW double counting   =    104503.80019091  -103543.10839182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.83230403
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24639627 eV

  energy without entropy =    -1176.24639627  energy(sigma->0) =    -1176.24639627
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3259: real time    0.3281
    SETDIJ:  cpu time    2.4325: real time    2.4381
     EDDAV:  cpu time   58.5404: real time   58.8405
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1209
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4219: real time   61.7299

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1194687E-03  (-0.8474409E-04)
 number of electron     851.9999996 magnetization       0.0000001
 augmentation part      163.9735850 magnetization       0.0006121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.79924693
  -Hartree energ DENC   =    -26092.62893687
  -exchange      EXHF   =      2658.06240632
  -V(xc)+E(xc)   XCENC  =      3214.48726204
  PAW double counting   =    104503.31513419  -103542.62271843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87753894
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24651574 eV

  energy without entropy =    -1176.24651574  energy(sigma->0) =    -1176.24651574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3228
    SETDIJ:  cpu time    2.4368: real time    2.4383
     EDDAV:  cpu time   58.6740: real time   59.3588
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.4337: real time   62.1208

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) : 0.6901682E-05  (-0.5490283E-05)
 number of electron     851.9999996 magnetization       0.0000001
 augmentation part      163.9735850 magnetization       0.0006121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57909.79924693
  -Hartree energ DENC   =    -26092.61256550
  -exchange      EXHF   =      2658.06434758
  -V(xc)+E(xc)   XCENC  =      3214.48693183
  PAW double counting   =    104502.99741641  -103542.30457751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89593759
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24650884 eV

  energy without entropy =    -1176.24650884  energy(sigma->0) =    -1176.24650884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0802       2 -72.0618       3 -72.0765       4 -72.4858       5 -72.5275
       6 -72.1232       7 -72.4267       8 -72.4821       9 -72.0461      10 -72.0078
      11 -72.3878      12 -72.4883      13 -72.4232      14 -72.4703      15 -72.4835
      16 -72.4070      17 -72.4598      18 -72.4676      19 -72.3467      20 -72.4670
      21 -72.4573      22 -72.4754      23 -72.5205      24 -72.3798      25 -72.3575
      26 -72.4762      27 -71.9910      28 -72.4387      29 -72.4830      30 -72.4049
      31 -72.4559      32 -72.5010      33 -72.0637      34 -72.4124      35 -72.4347
      36 -63.8525      37 -64.0810      38 -64.1251      39 -64.1322      40 -64.1670
      41 -64.1724      42 -64.0924      43 -64.0991      44 -64.1455      45 -68.9299
      46 -63.8766      47 -64.6347      48 -64.2133      49 -64.1397      50 -64.1657
      51 -64.1415      52 -64.1035      53 -64.1244      54 -63.8889      55 -64.0914
      56 -64.1322      57 -64.1183      58 -64.1279      59 -64.1898      60 -64.1775
      61 -64.0863      62 -64.1720      63 -68.9360      64 -64.1446      65 -64.1939
      66 -64.6667      67 -64.1269      68 -64.1804      69 -63.8958      70 -64.0881
      71 -64.1455      72 -64.1820      73 -64.1174      74 -64.1367      75 -64.1685
      76 -64.1548      77 -64.1725      78 -64.1314      79 -64.0031      80 -64.0815
      81 -64.3984      82 -64.2241      83 -64.3306      84 -64.1828      85 -64.1638
      86 -64.1958      87 -63.9721      88 -64.0396      89 -64.1462      90 -64.2013
      91 -64.0974      92 -64.1853      93 -64.1561      94 -64.0852      95 -64.1419
      96 -64.1697      97 -64.0103      98 -64.1212      99 -64.4416     100 -63.9677
     101 -64.1893     102 -64.3336     103 -64.0962     104 -64.1873     105 -64.2560
     106 -64.0850     107 -64.1660
 
 
 
 E-fermi :   2.4038     XC(G=0):  -8.7401     alpha+bet :-12.3988

 Fermi energy:         2.4038455051

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4944      1.00000
      2     -58.4828      1.00000
      3     -58.4656      1.00000
      4     -58.4636      1.00000
      5     -58.4550      1.00000
      6     -58.4530      1.00000
      7     -58.4506      1.00000
      8     -58.4430      1.00000
      9     -58.4418      1.00000
     10     -58.4393      1.00000
     11     -58.4363      1.00000
     12     -58.4358      1.00000
     13     -58.4255      1.00000
     14     -58.4238      1.00000
     15     -58.4170      1.00000
     16     -58.4140      1.00000
     17     -58.4001      1.00000
     18     -58.3990      1.00000
     19     -58.3910      1.00000
     20     -58.3897      1.00000
     21     -58.3872      1.00000
     22     -58.3705      1.00000
     23     -58.3686      1.00000
     24     -58.3646      1.00000
     25     -58.3556      1.00000
     26     -58.3228      1.00000
     27     -58.3134      1.00000
     28     -58.1249      1.00000
     29     -58.1197      1.00000
     30     -58.1122      1.00000
     31     -58.0819      1.00000
     32     -58.0803      1.00000
     33     -58.0473      1.00000
     34     -58.0326      1.00000
     35     -57.9931      1.00000
     36     -33.3144      1.00000
     37     -33.2920      1.00000
     38     -33.2786      1.00000
     39     -33.2617      1.00000
     40     -33.2568      1.00000
     41     -33.2551      1.00000
     42     -33.2343      1.00000
     43     -33.2296      1.00000
     44     -33.2115      1.00000
     45     -33.2081      1.00000
     46     -33.2040      1.00000
     47     -33.2015      1.00000
     48     -33.1990      1.00000
     49     -33.1917      1.00000
     50     -33.1858      1.00000
     51     -33.1703      1.00000
     52     -33.1688      1.00000
     53     -33.1603      1.00000
     54     -33.1525      1.00000
     55     -33.1416      1.00000
     56     -33.1334      1.00000
     57     -33.1238      1.00000
     58     -33.1185      1.00000
     59     -33.1155      1.00000
     60     -33.1115      1.00000
     61     -33.1078      1.00000
     62     -33.0997      1.00000
     63     -33.0906      1.00000
     64     -33.0903      1.00000
     65     -33.0867      1.00000
     66     -33.0818      1.00000
     67     -33.0740      1.00000
     68     -33.0691      1.00000
     69     -33.0685      1.00000
     70     -33.0616      1.00000
     71     -33.0600      1.00000
     72     -33.0509      1.00000
     73     -33.0496      1.00000
     74     -33.0450      1.00000
     75     -33.0408      1.00000
     76     -33.0397      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0303      1.00000
     80     -33.0263      1.00000
     81     -33.0218      1.00000
     82     -33.0185      1.00000
     83     -33.0171      1.00000
     84     -33.0107      1.00000
     85     -33.0041      1.00000
     86     -32.9997      1.00000
     87     -32.9960      1.00000
     88     -32.9909      1.00000
     89     -32.9871      1.00000
     90     -32.9864      1.00000
     91     -32.9753      1.00000
     92     -32.9729      1.00000
     93     -32.9663      1.00000
     94     -32.9580      1.00000
     95     -32.9548      1.00000
     96     -32.9488      1.00000
     97     -32.9473      1.00000
     98     -32.9435      1.00000
     99     -32.9383      1.00000
    100     -32.9359      1.00000
    101     -32.9262      1.00000
    102     -32.9210      1.00000
    103     -32.9147      1.00000
    104     -32.9115      1.00000
    105     -32.9095      1.00000
    106     -32.9032      1.00000
    107     -32.9014      1.00000
    108     -32.8937      1.00000
    109     -32.8892      1.00000
    110     -32.8861      1.00000
    111     -32.8830      1.00000
    112     -32.8761      1.00000
    113     -32.8722      1.00000
    114     -32.8710      1.00000
    115     -32.8656      1.00000
    116     -32.8551      1.00000
    117     -32.8506      1.00000
    118     -32.8478      1.00000
    119     -32.8414      1.00000
    120     -32.8148      1.00000
    121     -32.7945      1.00000
    122     -32.7681      1.00000
    123     -32.7642      1.00000
    124     -32.7608      1.00000
    125     -32.7234      1.00000
    126     -32.7188      1.00000
    127     -32.7022      1.00000
    128     -32.6976      1.00000
    129     -32.6845      1.00000
    130     -32.6828      1.00000
    131     -32.6782      1.00000
    132     -32.6698      1.00000
    133     -32.6678      1.00000
    134     -32.6392      1.00000
    135     -32.6350      1.00000
    136     -32.6238      1.00000
    137     -32.6109      1.00000
    138     -32.5871      1.00000
    139     -32.5735      1.00000
    140     -32.5406      1.00000
    141     -26.4944      1.00000
    142     -17.1708      1.00000
    143     -16.8113      1.00000
    144     -16.8007      1.00000
    145     -16.7701      1.00000
    146     -16.7043      1.00000
    147     -16.5833      1.00000
    148     -16.5739      1.00000
    149     -16.5250      1.00000
    150     -16.5029      1.00000
    151     -16.4603      1.00000
    152     -16.4249      1.00000
    153     -16.2821      1.00000
    154     -16.2392      1.00000
    155     -16.2201      1.00000
    156     -16.1262      1.00000
    157     -16.0997      1.00000
    158     -16.0467      1.00000
    159     -15.9829      1.00000
    160     -15.9705      1.00000
    161     -15.9594      1.00000
    162     -15.9566      1.00000
    163     -15.9521      1.00000
    164     -15.9411      1.00000
    165     -15.9147      1.00000
    166     -15.9089      1.00000
    167     -15.8981      1.00000
    168     -15.8828      1.00000
    169     -15.8804      1.00000
    170     -15.8662      1.00000
    171     -15.8552      1.00000
    172     -15.8466      1.00000
    173     -15.8401      1.00000
    174     -15.8317      1.00000
    175     -15.8206      1.00000
    176     -15.8069      1.00000
    177     -15.7865      1.00000
    178     -15.7561      1.00000
    179     -15.6973      1.00000
    180     -15.6718      1.00000
    181     -15.6598      1.00000
    182     -15.6485      1.00000
    183     -15.6421      1.00000
    184     -15.6344      1.00000
    185     -15.6258      1.00000
    186     -15.6079      1.00000
    187     -15.5797      1.00000
    188     -15.5599      1.00000
    189     -15.5541      1.00000
    190     -15.5421      1.00000
    191     -15.5322      1.00000
    192     -15.5251      1.00000
    193     -15.5150      1.00000
    194     -15.5014      1.00000
    195     -15.4831      1.00000
    196     -15.4783      1.00000
    197     -15.4684      1.00000
    198     -15.4626      1.00000
    199     -15.4466      1.00000
    200     -15.4412      1.00000
    201     -15.4257      1.00000
    202     -15.4070      1.00000
    203     -15.4009      1.00000
    204     -15.3743      1.00000
    205     -15.3473      1.00000
    206     -15.3311      1.00000
    207     -15.3001      1.00000
    208     -15.1603      1.00000
    209     -15.1067      1.00000
    210     -15.0728      1.00000
    211     -15.0394      1.00000
    212     -13.3487      1.00000
    213      -6.4471      1.00000
    214      -6.1127      1.00000
    215      -4.2863      1.00000
    216      -3.0542      1.00000
    217      -3.0262      1.00000
    218      -3.0065      1.00000
    219      -2.9834      1.00000
    220      -2.9779      1.00000
    221      -2.9724      1.00000
    222      -2.9636      1.00000
    223      -2.9577      1.00000
    224      -2.9284      1.00000
    225      -2.9054      1.00000
    226      -2.9016      1.00000
    227      -2.8925      1.00000
    228      -2.8508      1.00000
    229      -2.8489      1.00000
    230      -2.8425      1.00000
    231      -2.8021      1.00000
    232      -2.7717      1.00000
    233      -2.7460      1.00000
    234      -2.7329      1.00000
    235      -2.6406      1.00000
    236      -2.5094      1.00000
    237      -2.4953      1.00000
    238      -2.4218      1.00000
    239      -2.3776      1.00000
    240      -2.3715      1.00000
    241      -2.3266      1.00000
    242      -2.3172      1.00000
    243      -2.2668      1.00000
    244      -2.1728      1.00000
    245      -2.1534      1.00000
    246      -2.1310      1.00000
    247      -2.0960      1.00000
    248      -1.9922      1.00000
    249      -1.9858      1.00000
    250      -1.9778      1.00000
    251      -1.9414      1.00000
    252      -1.9319      1.00000
    253      -1.9265      1.00000
    254      -1.9166      1.00000
    255      -1.9151      1.00000
    256      -1.9050      1.00000
    257      -1.8899      1.00000
    258      -1.8847      1.00000
    259      -1.8724      1.00000
    260      -1.8590      1.00000
    261      -1.8328      1.00000
    262      -1.8157      1.00000
    263      -1.7894      1.00000
    264      -1.7796      1.00000
    265      -1.7632      1.00000
    266      -1.7444      1.00000
    267      -1.7221      1.00000
    268      -1.7115      1.00000
    269      -1.6971      1.00000
    270      -1.6619      1.00000
    271      -1.6518      1.00000
    272      -1.6446      1.00000
    273      -1.6322      1.00000
    274      -1.6072      1.00000
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    276      -1.5749      1.00000
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    278      -1.4592      1.00000
    279      -1.4402      1.00000
    280      -1.4206      1.00000
    281      -1.3961      1.00000
    282      -1.3674      1.00000
    283      -1.3566      1.00000
    284      -1.3226      1.00000
    285      -1.2993      1.00000
    286      -1.2921      1.00000
    287      -1.2681      1.00000
    288      -1.2577      1.00000
    289      -1.2356      1.00000
    290      -1.2245      1.00000
    291      -1.2118      1.00000
    292      -1.2084      1.00000
    293      -1.1818      1.00000
    294      -1.1669      1.00000
    295      -1.1542      1.00000
    296      -1.1485      1.00000
    297      -1.1354      1.00000
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    299      -1.1192      1.00000
    300      -1.0998      1.00000
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    303      -1.0625      1.00000
    304      -1.0526      1.00000
    305      -1.0420      1.00000
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    440       7.0610      0.00000
    441       7.0855      0.00000
    442       7.0954      0.00000
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    465       7.4021      0.00000
    466       7.4255      0.00000
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    500       7.9959      0.00000
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    502       8.0523      0.00000
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    504       8.1107      0.00000
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    560      10.0158      0.00000
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    565      10.1716      0.00000
    566      10.2051      0.00000
    567      10.2314      0.00000
    568      10.2339      0.00000
 Fermi energy:         2.4038455051

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4946      1.00000
      2     -58.4828      1.00000
      3     -58.4655      1.00000
      4     -58.4636      1.00000
      5     -58.4549      1.00000
      6     -58.4530      1.00000
      7     -58.4506      1.00000
      8     -58.4430      1.00000
      9     -58.4418      1.00000
     10     -58.4393      1.00000
     11     -58.4363      1.00000
     12     -58.4357      1.00000
     13     -58.4255      1.00000
     14     -58.4237      1.00000
     15     -58.4169      1.00000
     16     -58.4140      1.00000
     17     -58.4001      1.00000
     18     -58.3990      1.00000
     19     -58.3905      1.00000
     20     -58.3897      1.00000
     21     -58.3872      1.00000
     22     -58.3712      1.00000
     23     -58.3686      1.00000
     24     -58.3647      1.00000
     25     -58.3555      1.00000
     26     -58.3229      1.00000
     27     -58.3134      1.00000
     28     -58.1260      1.00000
     29     -58.1209      1.00000
     30     -58.1117      1.00000
     31     -58.0834      1.00000
     32     -58.0785      1.00000
     33     -58.0452      1.00000
     34     -58.0310      1.00000
     35     -57.9957      1.00000
     36     -33.3144      1.00000
     37     -33.2920      1.00000
     38     -33.2786      1.00000
     39     -33.2618      1.00000
     40     -33.2568      1.00000
     41     -33.2551      1.00000
     42     -33.2343      1.00000
     43     -33.2296      1.00000
     44     -33.2116      1.00000
     45     -33.2081      1.00000
     46     -33.2040      1.00000
     47     -33.2015      1.00000
     48     -33.1989      1.00000
     49     -33.1917      1.00000
     50     -33.1858      1.00000
     51     -33.1703      1.00000
     52     -33.1689      1.00000
     53     -33.1603      1.00000
     54     -33.1525      1.00000
     55     -33.1417      1.00000
     56     -33.1333      1.00000
     57     -33.1238      1.00000
     58     -33.1185      1.00000
     59     -33.1155      1.00000
     60     -33.1114      1.00000
     61     -33.1079      1.00000
     62     -33.0996      1.00000
     63     -33.0906      1.00000
     64     -33.0902      1.00000
     65     -33.0866      1.00000
     66     -33.0818      1.00000
     67     -33.0739      1.00000
     68     -33.0690      1.00000
     69     -33.0684      1.00000
     70     -33.0615      1.00000
     71     -33.0600      1.00000
     72     -33.0509      1.00000
     73     -33.0496      1.00000
     74     -33.0451      1.00000
     75     -33.0411      1.00000
     76     -33.0397      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0303      1.00000
     80     -33.0264      1.00000
     81     -33.0218      1.00000
     82     -33.0185      1.00000
     83     -33.0172      1.00000
     84     -33.0108      1.00000
     85     -33.0041      1.00000
     86     -32.9997      1.00000
     87     -32.9961      1.00000
     88     -32.9908      1.00000
     89     -32.9872      1.00000
     90     -32.9864      1.00000
     91     -32.9752      1.00000
     92     -32.9728      1.00000
     93     -32.9664      1.00000
     94     -32.9581      1.00000
     95     -32.9548      1.00000
     96     -32.9488      1.00000
     97     -32.9474      1.00000
     98     -32.9435      1.00000
     99     -32.9383      1.00000
    100     -32.9359      1.00000
    101     -32.9262      1.00000
    102     -32.9210      1.00000
    103     -32.9147      1.00000
    104     -32.9115      1.00000
    105     -32.9097      1.00000
    106     -32.9033      1.00000
    107     -32.9014      1.00000
    108     -32.8937      1.00000
    109     -32.8893      1.00000
    110     -32.8867      1.00000
    111     -32.8831      1.00000
    112     -32.8761      1.00000
    113     -32.8729      1.00000
    114     -32.8706      1.00000
    115     -32.8655      1.00000
    116     -32.8551      1.00000
    117     -32.8500      1.00000
    118     -32.8474      1.00000
    119     -32.8414      1.00000
    120     -32.8148      1.00000
    121     -32.7958      1.00000
    122     -32.7680      1.00000
    123     -32.7644      1.00000
    124     -32.7601      1.00000
    125     -32.7234      1.00000
    126     -32.7190      1.00000
    127     -32.7027      1.00000
    128     -32.6979      1.00000
    129     -32.6846      1.00000
    130     -32.6824      1.00000
    131     -32.6778      1.00000
    132     -32.6700      1.00000
    133     -32.6673      1.00000
    134     -32.6384      1.00000
    135     -32.6332      1.00000
    136     -32.6232      1.00000
    137     -32.6128      1.00000
    138     -32.5864      1.00000
    139     -32.5743      1.00000
    140     -32.5420      1.00000
    141     -26.4948      1.00000
    142     -17.1707      1.00000
    143     -16.8112      1.00000
    144     -16.8005      1.00000
    145     -16.7702      1.00000
    146     -16.7040      1.00000
    147     -16.5830      1.00000
    148     -16.5737      1.00000
    149     -16.5250      1.00000
    150     -16.5030      1.00000
    151     -16.4604      1.00000
    152     -16.4244      1.00000
    153     -16.2820      1.00000
    154     -16.2392      1.00000
    155     -16.2201      1.00000
    156     -16.1261      1.00000
    157     -16.0998      1.00000
    158     -16.0468      1.00000
    159     -15.9822      1.00000
    160     -15.9707      1.00000
    161     -15.9594      1.00000
    162     -15.9571      1.00000
    163     -15.9512      1.00000
    164     -15.9413      1.00000
    165     -15.9146      1.00000
    166     -15.9090      1.00000
    167     -15.8980      1.00000
    168     -15.8832      1.00000
    169     -15.8795      1.00000
    170     -15.8664      1.00000
    171     -15.8553      1.00000
    172     -15.8468      1.00000
    173     -15.8402      1.00000
    174     -15.8320      1.00000
    175     -15.8207      1.00000
    176     -15.8064      1.00000
    177     -15.7861      1.00000
    178     -15.7560      1.00000
    179     -15.6976      1.00000
    180     -15.6713      1.00000
    181     -15.6592      1.00000
    182     -15.6482      1.00000
    183     -15.6420      1.00000
    184     -15.6344      1.00000
    185     -15.6260      1.00000
    186     -15.6082      1.00000
    187     -15.5798      1.00000
    188     -15.5591      1.00000
    189     -15.5535      1.00000
    190     -15.5430      1.00000
    191     -15.5318      1.00000
    192     -15.5254      1.00000
    193     -15.5150      1.00000
    194     -15.5011      1.00000
    195     -15.4831      1.00000
    196     -15.4778      1.00000
    197     -15.4682      1.00000
    198     -15.4620      1.00000
    199     -15.4467      1.00000
    200     -15.4410      1.00000
    201     -15.4254      1.00000
    202     -15.4074      1.00000
    203     -15.4018      1.00000
    204     -15.3742      1.00000
    205     -15.3469      1.00000
    206     -15.3314      1.00000
    207     -15.2999      1.00000
    208     -15.1663      1.00000
    209     -15.1106      1.00000
    210     -15.0698      1.00000
    211     -15.0318      1.00000
    212     -13.3495      1.00000
    213      -6.4552      1.00000
    214      -6.1164      1.00000
    215      -4.2764      1.00000
    216      -3.0551      1.00000
    217      -3.0268      1.00000
    218      -3.0067      1.00000
    219      -2.9837      1.00000
    220      -2.9774      1.00000
    221      -2.9719      1.00000
    222      -2.9640      1.00000
    223      -2.9576      1.00000
    224      -2.9284      1.00000
    225      -2.9054      1.00000
    226      -2.9016      1.00000
    227      -2.8923      1.00000
    228      -2.8511      1.00000
    229      -2.8484      1.00000
    230      -2.8424      1.00000
    231      -2.8022      1.00000
    232      -2.7717      1.00000
    233      -2.7463      1.00000
    234      -2.7329      1.00000
    235      -2.6407      1.00000
    236      -2.5106      1.00000
    237      -2.4946      1.00000
    238      -2.4214      1.00000
    239      -2.3782      1.00000
    240      -2.3705      1.00000
    241      -2.3260      1.00000
    242      -2.3175      1.00000
    243      -2.2662      1.00000
    244      -2.1756      1.00000
    245      -2.1515      1.00000
    246      -2.1299      1.00000
    247      -2.0962      1.00000
    248      -1.9925      1.00000
    249      -1.9848      1.00000
    250      -1.9780      1.00000
    251      -1.9416      1.00000
    252      -1.9314      1.00000
    253      -1.9266      1.00000
    254      -1.9158      1.00000
    255      -1.9140      1.00000
    256      -1.9031      1.00000
    257      -1.8906      1.00000
    258      -1.8849      1.00000
    259      -1.8723      1.00000
    260      -1.8589      1.00000
    261      -1.8325      1.00000
    262      -1.8154      1.00000
    263      -1.7894      1.00000
    264      -1.7793      1.00000
    265      -1.7629      1.00000
    266      -1.7441      1.00000
    267      -1.7220      1.00000
    268      -1.7116      1.00000
    269      -1.6970      1.00000
    270      -1.6624      1.00000
    271      -1.6518      1.00000
    272      -1.6433      1.00000
    273      -1.6324      1.00000
    274      -1.6074      1.00000
    275      -1.5947      1.00000
    276      -1.5760      1.00000
    277      -1.5636      1.00000
    278      -1.4600      1.00000
    279      -1.4387      1.00000
    280      -1.4210      1.00000
    281      -1.3955      1.00000
    282      -1.3669      1.00000
    283      -1.3572      1.00000
    284      -1.3235      1.00000
    285      -1.2997      1.00000
    286      -1.2909      1.00000
    287      -1.2680      1.00000
    288      -1.2576      1.00000
    289      -1.2346      1.00000
    290      -1.2248      1.00000
    291      -1.2119      1.00000
    292      -1.2093      1.00000
    293      -1.1821      1.00000
    294      -1.1671      1.00000
    295      -1.1542      1.00000
    296      -1.1485      1.00000
    297      -1.1357      1.00000
    298      -1.1269      1.00000
    299      -1.1187      1.00000
    300      -1.0996      1.00000
    301      -1.0836      1.00000
    302      -1.0803      1.00000
    303      -1.0610      1.00000
    304      -1.0527      1.00000
    305      -1.0423      1.00000
    306      -1.0202      1.00000
    307      -1.0151      1.00000
    308      -0.9883      1.00000
    309      -0.9756      1.00000
    310      -0.9652      1.00000
    311      -0.9572      1.00000
    312      -0.9485      1.00000
    313      -0.9426      1.00000
    314      -0.9172      1.00000
    315      -0.9055      1.00000
    316      -0.8912      1.00000
    317      -0.8486      1.00000
    318      -0.8168      1.00000
    319      -0.7958      1.00000
    320      -0.7565      1.00000
    321      -0.7126      1.00000
    322      -0.7074      1.00000
    323      -0.6256      1.00000
    324      -0.5847      1.00000
    325      -0.5538      1.00000
    326      -0.5177      1.00000
    327      -0.4908      1.00000
    328      -0.3360      1.00000
    329      -0.2791      1.00000
    330      -0.2336      1.00000
    331      -0.2209      1.00000
    332      -0.2046      1.00000
    333      -0.1697      1.00000
    334      -0.1430      1.00000
    335      -0.1309      1.00000
    336      -0.1077      1.00000
    337      -0.1033      1.00000
    338      -0.0865      1.00000
    339      -0.0755      1.00000
    340      -0.0477      1.00000
    341      -0.0414      1.00000
    342      -0.0360      1.00000
    343      -0.0260      1.00000
    344      -0.0166      1.00000
    345       0.0527      1.00000
    346       0.0706      1.00000
    347       0.1082      1.00000
    348       0.1465      1.00000
    349       0.1678      1.00000
    350       0.2916      1.00000
    351       0.3367      1.00000
    352       0.3556      1.00000
    353       0.3853      1.00000
    354       0.3983      1.00000
    355       0.4136      1.00000
    356       0.4434      1.00000
    357       0.4659      1.00000
    358       0.4896      1.00000
    359       0.4944      1.00000
    360       0.5261      1.00000
    361       0.5530      1.00000
    362       0.5603      1.00000
    363       0.5992      1.00000
    364       0.6216      1.00000
    365       0.6453      1.00000
    366       0.6698      1.00000
    367       0.6898      1.00000
    368       0.7169      1.00000
    369       0.7194      1.00000
    370       0.7482      1.00000
    371       0.7798      1.00000
    372       0.8014      1.00000
    373       0.8249      1.00000
    374       0.8481      1.00000
    375       0.9214      1.00000
    376       0.9395      1.00000
    377       0.9652      1.00000
    378       1.0380      1.00000
    379       1.0660      1.00000
    380       1.0810      1.00000
    381       1.0837      1.00000
    382       1.1281      1.00000
    383       1.1615      1.00000
    384       1.1836      1.00000
    385       1.1954      1.00000
    386       1.2175      1.00000
    387       1.2417      1.00000
    388       1.2605      1.00000
    389       1.2958      1.00000
    390       1.2989      1.00000
    391       1.3153      1.00000
    392       1.3200      1.00000
    393       1.3652      1.00000
    394       1.3685      1.00000
    395       1.3749      1.00000
    396       1.3876      1.00000
    397       1.3941      1.00000
    398       1.3986      1.00000
    399       1.4128      1.00000
    400       1.4253      1.00000
    401       1.4374      1.00000
    402       1.4456      1.00000
    403       1.4518      1.00000
    404       1.4916      1.00000
    405       1.5087      1.00000
    406       1.5492      1.00000
    407       1.5650      1.00000
    408       1.5899      1.00000
    409       1.6160      1.00000
    410       1.6434      1.00000
    411       1.6617      1.00000
    412       1.6754      1.00000
    413       1.7724      1.00000
    414       1.8617      1.00000
    415       1.9060      1.00000
    416       1.9379      1.00000
    417       1.9559      1.00000
    418       1.9732      1.00000
    419       1.9768      1.00000
    420       1.9882      1.00000
    421       2.0086      1.00000
    422       2.0193      1.00000
    423       2.0797      1.00000
    424       2.1274      1.00000
    425       2.1421      1.00000
    426       2.1565      1.00000
    427       4.9749      0.00000
    428       6.0238      0.00000
    429       6.3645      0.00000
    430       6.4590      0.00000
    431       6.7508      0.00000
    432       6.8934      0.00000
    433       6.9069      0.00000
    434       6.9224      0.00000
    435       6.9483      0.00000
    436       6.9579      0.00000
    437       6.9663      0.00000
    438       6.9821      0.00000
    439       6.9950      0.00000
    440       7.0610      0.00000
    441       7.0855      0.00000
    442       7.0941      0.00000
    443       7.0984      0.00000
    444       7.1090      0.00000
    445       7.1182      0.00000
    446       7.1308      0.00000
    447       7.1415      0.00000
    448       7.1527      0.00000
    449       7.1569      0.00000
    450       7.1763      0.00000
    451       7.1903      0.00000
    452       7.1998      0.00000
    453       7.2099      0.00000
    454       7.2274      0.00000
    455       7.2613      0.00000
    456       7.2662      0.00000
    457       7.2739      0.00000
    458       7.2784      0.00000
    459       7.2926      0.00000
    460       7.3110      0.00000
    461       7.3310      0.00000
    462       7.3516      0.00000
    463       7.3630      0.00000
    464       7.3877      0.00000
    465       7.4018      0.00000
    466       7.4252      0.00000
    467       7.4347      0.00000
    468       7.4398      0.00000
    469       7.4581      0.00000
    470       7.4738      0.00000
    471       7.4862      0.00000
    472       7.5091      0.00000
    473       7.5187      0.00000
    474       7.5422      0.00000
    475       7.5531      0.00000
    476       7.5628      0.00000
    477       7.5801      0.00000
    478       7.5993      0.00000
    479       7.6106      0.00000
    480       7.6155      0.00000
    481       7.6277      0.00000
    482       7.6350      0.00000
    483       7.6638      0.00000
    484       7.6832      0.00000
    485       7.6914      0.00000
    486       7.7163      0.00000
    487       7.7399      0.00000
    488       7.7645      0.00000
    489       7.7799      0.00000
    490       7.8717      0.00000
    491       7.8733      0.00000
    492       7.8820      0.00000
    493       7.8876      0.00000
    494       7.9103      0.00000
    495       7.9186      0.00000
    496       7.9488      0.00000
    497       7.9620      0.00000
    498       7.9702      0.00000
    499       7.9770      0.00000
    500       7.9959      0.00000
    501       8.0256      0.00000
    502       8.0517      0.00000
    503       8.0607      0.00000
    504       8.1050      0.00000
    505       8.1775      0.00000
    506       8.2461      0.00000
    507       8.2749      0.00000
    508       8.2955      0.00000
    509       8.3071      0.00000
    510       8.3429      0.00000
    511       8.3468      0.00000
    512       8.3831      0.00000
    513       8.3888      0.00000
    514       8.3967      0.00000
    515       8.4059      0.00000
    516       8.4294      0.00000
    517       8.4565      0.00000
    518       8.4656      0.00000
    519       8.4834      0.00000
    520       8.5080      0.00000
    521       8.5788      0.00000
    522       8.5953      0.00000
    523       8.6056      0.00000
    524       8.6509      0.00000
    525       8.6705      0.00000
    526       8.7397      0.00000
    527       8.8318      0.00000
    528       8.8476      0.00000
    529       8.8856      0.00000
    530       8.9058      0.00000
    531       8.9531      0.00000
    532       8.9946      0.00000
    533       9.0234      0.00000
    534       9.0359      0.00000
    535       9.0583      0.00000
    536       9.1156      0.00000
    537       9.1579      0.00000
    538       9.1936      0.00000
    539       9.2029      0.00000
    540       9.2322      0.00000
    541       9.2345      0.00000
    542       9.2691      0.00000
    543       9.2836      0.00000
    544       9.3586      0.00000
    545       9.3683      0.00000
    546       9.5072      0.00000
    547       9.5506      0.00000
    548       9.6945      0.00000
    549       9.7142      0.00000
    550       9.7911      0.00000
    551       9.8250      0.00000
    552       9.8332      0.00000
    553       9.8541      0.00000
    554       9.8946      0.00000
    555       9.9092      0.00000
    556       9.9209      0.00000
    557       9.9390      0.00000
    558       9.9733      0.00000
    559       9.9850      0.00000
    560      10.0181      0.00000
    561      10.0595      0.00000
    562      10.0707      0.00000
    563      10.1039      0.00000
    564      10.1432      0.00000
    565      10.1711      0.00000
    566      10.2047      0.00000
    567      10.2289      0.00000
    568      10.2375      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.129   0.021   0.009  -0.001  -0.028  -0.009   0.001
-19.129   7.103   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.021   0.013 -23.100   0.041  -0.004   7.505  -0.030   0.002
  0.009   0.003   0.041 -23.149  -0.002  -0.030   7.540   0.001
 -0.001  -0.001  -0.004  -0.002 -23.151   0.002   0.001   7.542
 -0.028   0.002   7.505  -0.030   0.002   6.415   0.013  -0.001
 -0.009   0.001  -0.030   7.540   0.001   0.013   6.397  -0.001
  0.001  -0.000   0.002   0.001   7.542  -0.001  -0.001   6.393
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.013  -0.009  -0.041  -0.014  -0.001   0.023   0.004   0.001
 -0.003  -0.001  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.011  -0.050  -0.017  -0.001   0.029   0.006   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.128   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.128   7.102   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.021   0.013 -23.099   0.042  -0.003   7.504  -0.030   0.002
  0.009   0.003   0.042 -23.148  -0.002  -0.030   7.539   0.001
 -0.001  -0.001  -0.003  -0.002 -23.151   0.002   0.001   7.542
 -0.028   0.002   7.504  -0.030   0.002   6.415   0.013  -0.001
 -0.010   0.001  -0.030   7.539   0.001   0.013   6.398  -0.000
  0.001  -0.000   0.002   0.001   7.542  -0.001  -0.000   6.393
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.001
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.001   0.023   0.005   0.001
 -0.002  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.011  -0.051  -0.017  -0.001   0.029   0.006   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.015  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.564  -0.005  -0.001   0.000  -0.120  -0.015   0.006  -0.030   0.518  -0.292   0.012  -0.313   0.020  -0.322   0.191
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.004  -0.082   0.043   0.001   0.095  -0.004   0.072  -0.036
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081   0.000   0.002  -0.000   0.017  -0.000   0.063  -0.001  -0.001  -0.015
 -0.000   0.000   0.000   0.000   1.962  -0.000   0.000  -0.082   0.021   0.002  -0.003   0.049   0.000  -0.019  -0.002   0.002
 -0.001  -0.120  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.022  -0.460   0.210   0.009   0.460  -0.014   0.294  -0.130
 -0.000  -0.015   0.003  -0.081   0.000   0.024   0.192   0.000   0.009  -0.045   0.050  -0.002   0.305  -0.005   0.026  -0.030
  0.000   0.006  -0.000   0.000  -0.082  -0.002   0.000   0.208   0.047   0.011  -0.015   0.314   0.003  -0.036  -0.006   0.010
 -0.002  -0.030   0.004   0.002   0.021   0.022   0.009   0.047   3.166  -0.043   0.053   0.596   0.183  -1.889   0.024  -0.037
  0.038   0.518  -0.082  -0.000   0.002  -0.460  -0.045   0.011  -0.043   4.319  -0.679  -0.035  -1.365   0.024  -2.687   0.427
 -0.015  -0.292   0.043   0.017  -0.003   0.210   0.050  -0.015   0.053  -0.679   8.518   0.036   0.510  -0.037   0.424  -5.548
 -0.000   0.012   0.001  -0.000   0.049   0.009  -0.002   0.314   0.596  -0.035   0.036   3.270   0.053  -0.380   0.020  -0.025
 -0.032  -0.313   0.095   0.063   0.000   0.460   0.305   0.003   0.183  -1.365   0.510   0.053  10.427  -0.126   0.889  -0.352
  0.002   0.020  -0.004  -0.001  -0.019  -0.014  -0.005  -0.036  -1.889   0.024  -0.037  -0.380  -0.126   1.132  -0.015   0.026
 -0.034  -0.322   0.072  -0.001  -0.002   0.294   0.026  -0.006   0.024  -2.687   0.424   0.020   0.889  -0.015   1.699  -0.280
  0.014   0.191  -0.036  -0.015   0.002  -0.130  -0.030   0.010  -0.037   0.427  -5.548  -0.025  -0.352   0.026  -0.280   3.656
  0.000  -0.009  -0.001   0.000  -0.045  -0.006   0.001  -0.209  -0.381   0.020  -0.025  -2.077  -0.035   0.246  -0.012   0.017
  0.027   0.196  -0.080  -0.056  -0.000  -0.291  -0.210  -0.003  -0.126   0.886  -0.354  -0.036  -6.911   0.088  -0.596   0.249
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.004  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.697  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.789  10.372
    4        2.229   6.319   1.615  10.164
    5        2.229   6.319   1.615  10.163
    6        2.231   6.315   1.694  10.240
    7        2.230   6.320   1.619  10.169
    8        2.230   6.320   1.616  10.166
    9        2.251   6.326   1.768  10.345
   10        2.236   6.318   1.679  10.233
   11        2.231   6.304   1.676  10.211
   12        2.231   6.322   1.629  10.182
   13        2.232   6.324   1.623  10.179
   14        2.231   6.321   1.623  10.174
   15        2.228   6.315   1.622  10.165
   16        2.230   6.319   1.618  10.167
   17        2.230   6.319   1.617  10.165
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.647  10.207
   20        2.233   6.326   1.633  10.193
   21        2.234   6.329   1.635  10.198
   22        2.228   6.314   1.617  10.158
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.647  10.208
   25        2.229   6.319   1.614  10.162
   26        2.227   6.313   1.616  10.156
   27        2.252   6.328   1.776  10.356
   28        2.229   6.317   1.627  10.174
   29        2.231   6.322   1.628  10.181
   30        2.232   6.303   1.684  10.219
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.619  10.168
   33        2.235   6.315   1.672  10.222
   34        2.229   6.317   1.614  10.160
   35        2.232   6.324   1.625  10.180
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.109
   38        1.576   3.529   0.000   5.105
   39        1.576   3.553   0.000   5.129
   40        1.576   3.552   0.000   5.128
   41        1.577   3.554   0.000   5.131
   42        1.575   3.549   0.000   5.124
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.343   0.000   4.960
   46        1.596   3.498   0.000   5.094
   47        1.583   3.563   0.000   5.147
   48        1.575   3.551   0.000   5.126
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.576   3.552   0.000   5.127
   56        1.576   3.553   0.000   5.129
   57        1.576   3.528   0.000   5.105
   58        1.577   3.553   0.000   5.130
   59        1.577   3.554   0.000   5.131
   60        1.581   3.530   0.000   5.111
   61        1.576   3.548   0.000   5.124
   62        1.576   3.551   0.000   5.127
   63        1.620   3.332   0.000   4.952
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.563   0.000   5.146
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.496   0.000   5.092
   70        1.576   3.553   0.000   5.129
   71        1.574   3.549   0.000   5.123
   72        1.577   3.550   0.000   5.127
   73        1.577   3.556   0.000   5.133
   74        1.576   3.553   0.000   5.129
   75        1.575   3.546   0.000   5.121
   76        1.575   3.550   0.000   5.125
   77        1.576   3.553   0.000   5.129
   78        1.577   3.554   0.000   5.130
   79        1.576   3.552   0.000   5.127
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.125
   82        1.578   3.560   0.000   5.138
   83        1.579   3.568   0.000   5.147
   84        1.576   3.551   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.129
   87        1.577   3.548   0.000   5.125
   88        1.576   3.548   0.000   5.124
   89        1.577   3.554   0.000   5.131
   90        1.577   3.553   0.000   5.130
   91        1.577   3.554   0.000   5.130
   92        1.575   3.548   0.000   5.124
   93        1.576   3.553   0.000   5.129
   94        1.576   3.547   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.578   3.556   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.547   0.000   5.123
   99        1.580   3.547   0.000   5.126
  100        1.577   3.550   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.578   3.567   0.000   5.145
  103        1.577   3.552   0.000   5.130
  104        1.576   3.553   0.000   5.129
  105        1.578   3.563   0.000   5.140
  106        1.576   3.550   0.000   5.126
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.837 476.302  57.841 725.980



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000   0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.001   0.002
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.011
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45        0.000   0.008   0.000   0.008
   46        0.001   0.009   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.013   0.000  -0.013
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.008
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.001   0.002
 
    CHARGE:  cpu time    0.1212: real time    0.1220
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORHF :  cpu time  112.0196: real time  115.4550
    FORNL :  cpu time    0.7946: real time    0.7986
    STRESS:  cpu time    2.4652: real time    2.5633
    FORCOR:  cpu time    0.3493: real time    2.1693
    FORHAR:  cpu time    0.0437: real time    0.0451
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21494.86133-21487.48849-14927.97011   206.56159   301.38855   300.04641
  Hartree  7275.93452  7275.75303 11540.88282    86.99522   186.12224   187.84773
  E(xc)   -3311.18196 -3311.12561 -3309.94637     0.36915     0.23070     0.21549
  Local     -64.32670   -69.62527-10841.81955  -270.67138  -478.28190  -479.63506
  n-local -1039.53278 -1039.78538 -1037.31527    -2.37145    -2.24559    -2.31175
  augment  2305.90449  2305.77102  2302.29646    -1.30014     0.06901     0.14521
  Kinetic 15838.07582 15835.09601 15791.93447   -19.07099    -5.97563    -4.35865
  Fock    -2681.40062 -2681.31008 -2681.83013    -0.63772    -0.94236    -0.91864
  -------------------------------------------------------------------------------------
  Total      -2.14533    -3.47155     5.47554    -0.12573     0.36501     1.03075
  in kB      -2.79942    -4.52998     7.14497    -0.16407     0.47630     1.34501
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.746E+01 0.878E+02 -.891E+01   0.748E+01 -.887E+02 0.908E+01   0.118E+00 -.271E+01 -.571E+00   -.826E-02 0.230E-02 0.372E-02
   0.167E+02 -.192E+03 0.107E+02   -.169E+02 0.189E+03 -.122E+02   -.717E-01 -.198E+01 -.161E+01   -.595E-02 -.113E-01 -.237E-02
   0.188E+03 -.130E+02 -.197E+02   -.185E+03 0.132E+02 0.213E+02   0.187E+01 0.153E+00 0.157E+01   0.477E-02 0.116E-01 0.449E-02
   0.261E+02 0.542E+02 -.661E+00   -.262E+02 -.542E+02 0.636E+00   0.746E-01 0.817E-01 0.108E+00   0.911E-02 0.152E-01 0.373E-02
   0.441E+02 -.479E+02 -.284E+00   -.439E+02 0.477E+02 0.254E+00   0.356E+00 -.144E+00 0.434E-01   0.190E-01 0.336E-03 0.329E-03
   -.860E+02 0.889E+01 0.338E+01   0.870E+02 -.891E+01 -.387E+01   0.261E+01 -.496E-01 0.484E+00   0.651E-02 0.246E-02 -.465E-03
   -.154E+02 0.154E+02 -.196E+01   0.157E+02 -.157E+02 0.195E+01   0.300E+00 -.330E+00 -.159E-01   0.503E-02 0.687E-02 0.724E-02
   -.553E+02 -.345E+02 -.329E+01   0.553E+02 0.345E+02 0.333E+01   0.559E-01 -.544E-01 -.845E-01   0.669E-02 -.103E-01 -.257E-02
   0.133E+02 0.710E+01 -.294E+03   -.138E+02 -.633E+01 0.291E+03   -.405E+00 0.149E+01 -.157E+01   -.717E-02 -.181E-02 -.113E-01
   -.147E+01 0.793E+02 -.152E+03   0.133E+01 -.812E+02 0.153E+03   -.139E+00 -.173E+01 0.111E+01   -.114E-01 0.367E-02 -.677E-02
   0.335E+01 -.103E+03 -.399E+02   -.364E+01 0.100E+03 0.390E+02   -.499E-01 -.236E+01 -.101E+00   -.635E-02 0.475E-02 -.156E-02
   0.442E+02 -.342E+02 -.476E+02   -.442E+02 0.342E+02 0.479E+02   -.107E+00 -.206E-01 0.931E-01   -.513E-02 -.160E-03 -.519E-02
   0.385E+02 0.283E+02 -.625E+02   -.388E+02 -.285E+02 0.623E+02   -.144E+00 -.167E+00 -.415E+00   -.900E-02 0.950E-02 -.548E-02
   0.246E+02 0.350E+01 -.178E+02   -.243E+02 -.348E+01 0.178E+02   0.250E+00 -.154E+00 0.179E-01   -.256E-02 0.554E-02 -.175E-02
   -.455E+02 -.248E+02 -.328E+02   0.454E+02 0.249E+02 0.332E+02   -.105E+00 0.281E-01 0.358E+00   -.577E-02 -.428E-02 0.429E-02
   -.156E+02 0.261E+02 -.347E+02   0.159E+02 -.261E+02 0.345E+02   0.733E-01 -.125E+00 -.141E+00   0.720E-02 0.121E-01 -.132E-01
   -.219E+02 0.420E+01 -.115E+02   0.220E+02 -.425E+01 0.114E+02   0.565E-01 0.656E-01 0.125E+00   0.943E-02 -.103E-01 -.779E-02
   0.300E+02 -.313E+02 0.277E+01   -.291E+02 0.306E+02 -.279E+01   0.581E+00 -.649E+00 -.802E-01   0.276E-02 -.129E-01 -.148E-01
   -.714E+00 0.183E+02 0.863E+01   0.184E+00 -.174E+02 -.832E+01   -.842E+00 0.570E+00 0.223E+00   -.641E-03 -.374E-02 -.860E-02
   0.206E+02 -.274E+00 0.110E+01   -.206E+02 0.192E+00 -.108E+01   0.656E-01 -.179E+00 0.191E+00   0.562E-02 0.173E-02 0.866E-03
   0.683E+01 -.244E+02 0.586E+01   -.679E+01 0.244E+02 -.592E+01   0.102E+00 -.283E-01 -.139E+00   0.225E-01 -.451E-02 0.264E-02
   0.453E+01 0.241E+02 0.183E+02   -.468E+01 -.239E+02 -.182E+02   -.552E-01 0.201E+00 0.153E+00   0.586E-02 0.895E-03 0.100E-01
   -.458E+01 0.688E+00 -.251E+01   0.460E+01 -.864E+00 0.254E+01   0.299E-01 -.141E-01 -.678E-01   0.109E-01 0.264E-03 0.491E-02
   -.168E+02 -.142E+01 -.261E+01   0.158E+02 0.212E+01 0.218E+01   -.617E+00 0.780E+00 -.185E+00   0.330E-02 -.684E-02 0.989E-02
   0.146E+01 0.374E+01 0.355E+01   -.116E+01 -.387E+01 -.362E+01   0.166E+00 -.181E+00 -.229E-01   0.126E-01 -.516E-02 0.365E-02
   -.214E+02 0.335E+01 -.160E+02   0.212E+02 -.337E+01 0.159E+02   -.151E+00 0.138E+00 -.144E+00   0.230E-02 -.542E-03 0.868E-02
   -.106E+02 -.197E+02 0.294E+03   0.100E+02 0.201E+02 -.292E+03   -.156E+01 0.192E+00 0.145E+01   -.247E-01 -.321E-02 -.478E-02
   0.224E+02 0.505E+02 0.287E+02   -.224E+02 -.505E+02 -.290E+02   0.702E-01 -.124E-01 -.425E+00   -.346E-02 0.342E-02 0.381E-03
   0.293E+02 -.491E+02 0.462E+02   -.294E+02 0.491E+02 -.465E+02   -.176E-02 -.571E-01 -.161E+00   -.692E-02 -.186E-01 0.100E-02
   0.118E+03 -.496E+00 0.423E+02   -.115E+03 0.712E+00 -.413E+02   0.260E+01 0.185E+00 0.304E-01   -.421E-03 0.598E-02 0.153E-01
   -.639E+00 0.273E+02 0.116E+02   0.695E+00 -.273E+02 -.116E+02   0.203E+00 0.168E-02 -.101E+00   0.976E-02 0.691E-02 0.830E-02
   -.494E+01 -.251E+02 0.176E+02   0.496E+01 0.251E+02 -.176E+02   0.101E+00 -.127E+00 -.311E-01   0.163E-01 -.105E-01 0.509E-02
   -.857E+02 -.218E+01 0.149E+03   0.877E+02 0.231E+01 -.150E+03   0.158E+01 0.836E-01 -.119E+01   -.193E-01 -.516E-02 -.584E-02
   -.224E+02 0.230E+02 0.319E+02   0.225E+02 -.233E+02 -.318E+02   0.294E+00 -.787E-01 0.534E-01   0.187E-02 0.323E-01 -.380E-03
   -.313E+02 -.398E+02 0.695E+02   0.314E+02 0.400E+02 -.693E+02   0.180E+00 0.134E+00 0.542E+00   0.259E-02 -.299E-02 0.113E-01
   0.122E+02 0.101E+02 -.134E+03   -.128E+02 -.937E+01 0.138E+03   0.564E+00 -.741E+00 -.341E+01   -.109E-01 -.445E-02 0.419E-02
   0.104E+01 0.932E+02 0.765E+02   -.105E+01 -.102E+03 -.835E+02   -.109E-01 0.802E+01 0.617E+01   0.277E-02 0.334E-02 -.178E-02
   0.682E+01 -.370E+02 0.678E+02   -.648E+01 0.347E+02 -.761E+02   -.334E+00 0.212E+01 0.719E+01   0.695E-02 -.124E-01 -.936E-02
   0.458E+02 -.418E+01 0.625E+02   -.468E+02 0.416E+01 -.700E+02   0.802E+00 0.543E-01 0.658E+01   0.293E-02 -.300E-02 -.107E-01
   0.135E+02 0.226E+02 0.879E+02   -.136E+02 -.235E+02 -.951E+02   0.121E+00 0.741E+00 0.629E+01   -.948E-02 0.127E-01 -.703E-02
   0.114E+02 -.880E+01 0.870E+02   -.109E+02 0.841E+01 -.943E+02   -.369E+00 0.358E+00 0.641E+01   -.101E-01 -.812E-02 0.346E-02
   -.336E+02 0.410E+01 0.711E+02   0.340E+02 -.406E+01 -.780E+02   -.404E+00 -.887E-01 0.608E+01   0.327E-03 -.207E-02 -.298E-02
   -.105E+02 0.107E+02 0.947E+02   0.107E+02 -.110E+02 -.102E+03   -.183E+00 0.359E+00 0.659E+01   0.523E-02 0.884E-02 0.304E-04
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 -----------------------------------------------------------------------------------------------
   0.290E+02 -.287E+02 -.147E+01   -.187E-12 -.320E-12 0.118E-11   -.114E+02 0.119E+02 0.369E+00   0.183E-01 0.141E-02 -.432E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02723      5.49193      2.37045        -0.059409     -0.025827     -0.032848
      0.01386      9.20186      2.42510         0.005284     -0.054009     -0.003282
      4.01635      1.90568      2.34252         0.068564      0.040206      0.040696
      3.79789      5.66509      2.39137        -0.004615     -0.031038     -0.012058
      3.80886      9.45167      2.39013        -0.033255     -0.092192     -0.013242
      7.72676      1.89697      2.40126         0.061947     -0.027238     -0.055414
      7.58950      5.65049      2.39479         0.026569      0.018384      0.014493
      7.58932      9.44807      2.39140        -0.009985      0.007552      0.030566
     11.27529      0.04164      9.31257         0.050138      0.035014      0.039235
     11.28854      3.60085      0.05242         0.022657      0.045337      0.048366
      0.00851      7.46778     -0.01554        -0.106554      0.013681      0.044466
      3.77313     -0.00006     -0.01789        -0.016189      0.007906      0.067177
      3.75347      3.77902      9.55728        -0.034348     -0.007721      0.012182
      3.80573      7.55369      0.01199         0.012212      0.035185     -0.006641
      7.52069      0.01205      0.00709         0.014035      0.037129     -0.010368
      7.55333      3.78044     -0.00703         0.051019     -0.016937      0.021365
      7.56800      7.56232      0.01993         0.029379     -0.084556     -0.052164
      1.95554     11.25093      7.16868        -0.007737      0.081783     -0.036117
      1.83348      3.87341      7.24371        -0.006333      0.036965     -0.001296
      1.91253      7.55609      7.21744        -0.032332     -0.022656     -0.036518
      5.65648      0.01153      7.13906         0.040716      0.019525     -0.043825
      5.64738      3.80045      7.19665        -0.037286     -0.006492     -0.019370
      5.68467      7.55765      7.18056         0.016519     -0.043076      0.079719
      9.33964      0.06036      7.11692        -0.048853      0.089926     -0.059231
      9.43255      3.78256      7.18005         0.037332      0.037660     -0.040997
      9.43747      7.57184      7.17322         0.005619     -0.114509      0.006268
      1.85515      1.92936      5.03883         0.065262      0.073827      0.022929
      1.91320      5.68486      4.76286        -0.008005     -0.040041      0.119959
      1.91468      9.42393      4.77763        -0.009692      0.072445     -0.029797
      5.77312      1.91737      4.78761        -0.121019     -0.012862      0.065445
      5.68788      5.66781      4.77420         0.028293     -0.021358     -0.012100
      5.68641      9.43061      4.77313         0.019737      0.043767      0.010959
      9.62625      1.92178      4.71838         0.014790      0.043519     -0.018312
      9.47900      5.66622      4.78559        -0.071514     -0.064174      0.060463
      9.46228      9.46072      4.80971        -0.002214     -0.019310     -0.129354
     11.27088      1.80391      0.08577         0.026752     -0.102118     -0.004019
      0.00522      5.71249      0.35451        -0.019506      0.006125     -0.029006
      0.00801      9.65630      0.64307        -0.035532      0.031829     -0.053235
      3.79007      1.88821      0.35811        -0.001011      0.042016      0.014167
      3.77855      5.68053      0.42053         0.026992     -0.070629     -0.068532
      3.81365      9.44848      0.41902         0.028214      0.004844      0.004083
      7.60269      1.89699      0.40463        -0.040127     -0.068386      0.021341
      7.57196      5.67711      0.41857        -0.036760      0.072488      0.027020
      7.53948      9.44348      0.41891        -0.035663      0.050993     -0.035577
      0.52573      0.52254      2.25926         0.241398      0.307759      0.120506
      0.05914      3.78804      1.88911        -0.003131     -0.013013      0.083525
      0.00690      7.49969      1.99408         0.005106     -0.009394      0.072148
      3.73623      0.02796      1.96149         0.024540     -0.026201      0.010383
      3.71075      3.76203      1.96788         0.026423     -0.006942      0.044845
      3.79192      7.56446      1.98933        -0.034136     -0.018479      0.053376
      7.54006      0.00904      1.96475         0.031770      0.034548      0.005874
      7.60381      3.78268      1.98350        -0.072439     -0.056157      0.021598
      7.59464      7.56579      2.00105        -0.034085     -0.028664     -0.039442
      0.10817      1.91736      4.66009        -0.106176      0.043643     -0.024332
      0.02874      5.59739      4.37312        -0.061905      0.099718     -0.016822
      0.02130      9.42056      4.41421         0.008103      0.046158      0.006012
      3.54125      1.90452      4.11506         0.046376      0.040396     -0.020182
      3.79175      5.69479      4.36040         0.036657      0.004073     -0.001686
      3.79766      9.40091      4.35612        -0.068226      0.005602      0.033418
      7.51866      1.91041      4.43170         0.051607      0.016028     -0.037312
      7.55920      5.67986      4.37457         0.021656     -0.057247     -0.014021
      7.56269      9.42374      4.36451         0.052188      0.017463     -0.011411
      1.33750      1.39803      2.44038        -0.235506     -0.299123     -0.064385
      1.90868      5.66652      2.80284         0.033084      0.028395      0.052538
      1.88808      9.47053      2.81083         0.079516      0.034031      0.015125
      5.71999      1.91969      2.78302         0.089232     -0.039817      0.003046
      5.67889      5.63087      2.79156        -0.044704      0.042047     -0.015929
      5.68003      9.47030      2.79422        -0.037914      0.014483     -0.055155
      9.43304      1.82298      2.88430        -0.050684      0.035051     -0.042592
      9.45674      5.64419      2.80418         0.027460      0.018371      0.006474
      9.48089      9.52986      2.79880        -0.105346     -0.007981      0.044154
      1.95469     -0.02036      5.22306        -0.034086      0.077349      0.033524
      1.95680      3.83105      5.26801        -0.012385     -0.130385     -0.055242
      1.89898      7.55106      5.20397         0.004831     -0.018694      0.017660
      5.60347      0.01701      5.16990         0.009575     -0.009469     -0.043289
      5.60091      3.78424      5.18956         0.005302      0.012956     -0.030506
      5.66573      7.54954      5.20305         0.012729      0.082010     -0.069073
      9.42472      0.02123      5.17502         0.034254      0.014453      0.031737
      9.41824      3.78282      5.19651         0.042731      0.037856     -0.017759
      9.46568      7.55642      5.18931         0.000374     -0.044383     -0.029444
      1.92830      1.89657      6.86628         0.072415     -0.064693     -0.006295
      1.89564      5.70972      6.80773        -0.011314     -0.034665      0.032749
      1.93194      9.41559      6.77497        -0.022529      0.020648      0.036441
      5.63915      1.90435      6.74548         0.014904      0.018983      0.008420
      5.67688      5.67160      6.76460         0.032389     -0.052174      0.006687
      5.70881      9.44234      6.74743        -0.042259     -0.052637      0.030581
      9.43150      1.90305      6.80982        -0.002764     -0.085859     -0.022472
      9.45070      5.67881      6.76079        -0.017960      0.097259      0.017559
      9.39451      9.44187      6.74167         0.013837      0.025214      0.079921
      1.91013     -0.03829      9.11649        -0.054486     -0.004374      0.032597
      1.87239      3.79176      9.18414         0.044018      0.006119      0.018760
      1.89740      7.62705      9.18376         0.030830     -0.009486     -0.006194
      5.65965      0.00839      9.14013         0.060146      0.021709      0.063136
      5.66270      3.79841      9.18006         0.009021     -0.035106     -0.002581
      5.67681      7.56404      9.17148         0.097968      0.008472      0.034095
      9.38972     11.26605      9.09695        -0.006851      0.006226      0.007445
      9.43106      3.81951      9.16374        -0.029639     -0.052171     -0.061464
      9.45363      7.64027      9.17903         0.004342     -0.034814     -0.024534
     -0.00396     11.26748      7.48687         0.001706     -0.051396     -0.007530
     -0.00480      3.80056      7.55069         0.014033     -0.004066     -0.005636
      0.01192      7.58456      7.60773        -0.040350     -0.025101      0.015656
      3.79890     11.29410      7.56429        -0.056552      0.008647      0.021047
      3.77374      3.80598      7.61992         0.076290      0.038263     -0.057992
      3.80124      7.55306      7.61669        -0.049545     -0.008734     -0.102218
      7.51006      0.03742      7.55344         0.091249     -0.023538     -0.020874
      7.53549      3.78164      7.60171        -0.015445     -0.004305     -0.040758
      7.56720      7.53005      7.61295        -0.071734      0.022164     -0.061503
 -----------------------------------------------------------------------------------
    total drift:                               -0.016802      0.051324     -0.128253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.24650884 eV

  energy  without entropy=    -1176.24650884  energy(sigma->0) =    -1176.24650884
 
 d Force = 0.2172450E-03[-0.190E-04, 0.453E-03]  d Energy = 0.2091707E-03 0.807E-05
 d Force = 0.5113770E+00[ 0.510E+00, 0.513E+00]  d Ewald  = 0.5113768E+00 0.255E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7830: real time    2.8051


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0382: real time   12.7228
    FEWALD:  cpu time    0.0027: real time    0.0028

 real space projection operators:
  total allocation   :      26276.39 KBytes
  max/ min on nodes  :       2198.59       2183.41

    ORTHCH:  cpu time    0.3199: real time    0.3202
     LOOP+:  cpu time  366.3149: real time  387.4995


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    1.4194
    SETDIJ:  cpu time    2.4271: real time    2.6488
     EDDAV:  cpu time   57.9792: real time   59.5507
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1186: real time    0.1186
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8445: real time   63.7399

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2328723E-01  (-0.1552812E+00)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9760627 magnetization       0.0006156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.00671495
  -Hartree energ DENC   =    -26091.23521143
  -exchange      EXHF   =      2658.06133599
  -V(xc)+E(xc)   XCENC  =      3214.48868716
  PAW double counting   =    104502.78650307  -103542.09360862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.04134261
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.22322851 eV

  energy without entropy =    -1176.22322851  energy(sigma->0) =    -1176.22322851
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3173
    SETDIJ:  cpu time    2.4363: real time    2.4370
     EDDAV:  cpu time   58.2573: real time   58.8697
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1199
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1319: real time   61.7462

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.2971579E-01  (-0.1461569E-01)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9763043 magnetization       0.0006032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.00671495
  -Hartree energ DENC   =    -26091.19875831
  -exchange      EXHF   =      2658.07403546
  -V(xc)+E(xc)   XCENC  =      3214.48860025
  PAW double counting   =    104502.41640601  -103541.73671181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.10692383
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25294430 eV

  energy without entropy =    -1176.25294430  energy(sigma->0) =    -1176.25294430
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3208: real time    0.3214
    SETDIJ:  cpu time    2.4423: real time    2.4438
     EDDAV:  cpu time   58.1338: real time   59.6358
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1242: real time    0.1242
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.0234: real time   62.5274

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1967094E-02  (-0.1388751E-02)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9771047 magnetization       0.0005980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.00671495
  -Hartree energ DENC   =    -26091.16874311
  -exchange      EXHF   =      2658.08344474
  -V(xc)+E(xc)   XCENC  =      3214.49136146
  PAW double counting   =    104501.36650875  -103540.69706663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.14082454
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25491139 eV

  energy without entropy =    -1176.25491139  energy(sigma->0) =    -1176.25491139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3239: real time    0.3246
    SETDIJ:  cpu time    2.4423: real time    2.4436
     EDDAV:  cpu time   58.3161: real time   58.7435
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1196
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2040: real time   61.6337

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) : 0.1021084E-03  (-0.8638907E-04)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9769131 magnetization       0.0005857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.00671495
  -Hartree energ DENC   =    -26091.13912258
  -exchange      EXHF   =      2658.07736028
  -V(xc)+E(xc)   XCENC  =      3214.49163006
  PAW double counting   =    104500.55707401  -103539.89862242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.15353657
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25480928 eV

  energy without entropy =    -1176.25480928  energy(sigma->0) =    -1176.25480928
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3186
    SETDIJ:  cpu time    2.4380: real time    2.4429
     EDDAV:  cpu time   57.5388: real time   58.9880
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1160: real time    0.1174
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4130: real time   61.8691

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.3108488E-04  (-0.1779112E-04)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9768570 magnetization       0.0005848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.00671495
  -Hartree energ DENC   =    -26091.12030407
  -exchange      EXHF   =      2658.07505696
  -V(xc)+E(xc)   XCENC  =      3214.49120908
  PAW double counting   =    104500.13195312  -103539.47785496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.16524626
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25477820 eV

  energy without entropy =    -1176.25477820  energy(sigma->0) =    -1176.25477820
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3142: real time    0.3175
    SETDIJ:  cpu time    2.4150: real time    2.4363
     EDDAV:  cpu time   58.4986: real time   59.1450
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.2287: real time   61.8997

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.3187306E-05  (-0.5192323E-05)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9768570 magnetization       0.0005848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57911.00671495
  -Hartree energ DENC   =    -26091.10742924
  -exchange      EXHF   =      2658.07541754
  -V(xc)+E(xc)   XCENC  =      3214.49089869
  PAW double counting   =    104499.94047039  -103539.28891555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.17562477
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25477501 eV

  energy without entropy =    -1176.25477501  energy(sigma->0) =    -1176.25477501
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0881       2 -72.0710       3 -72.0664       4 -72.4792       5 -72.5182
       6 -72.1107       7 -72.4279       8 -72.4827       9 -72.0389      10 -72.0165
      11 -72.4020      12 -72.4837      13 -72.4138      14 -72.4765      15 -72.4755
      16 -72.4079      17 -72.4613      18 -72.4644      19 -72.3509      20 -72.4689
      21 -72.4589      22 -72.4724      23 -72.5258      24 -72.3670      25 -72.3804
      26 -72.4765      27 -71.9863      28 -72.4479      29 -72.4853      30 -72.4054
      31 -72.4585      32 -72.5016      33 -72.0583      34 -72.4218      35 -72.4350
      36 -63.8464      37 -64.0951      38 -64.1355      39 -64.1269      40 -64.1641
      41 -64.1708      42 -64.0892      43 -64.1000      44 -64.1405      45 -68.9324
      46 -63.8838      47 -64.6485      48 -64.2008      49 -64.1309      50 -64.1673
      51 -64.1363      52 -64.0999      53 -64.1247      54 -63.8793      55 -64.0926
      56 -64.1354      57 -64.1143      58 -64.1225      59 -64.1862      60 -64.1688
      61 -64.0982      62 -64.1782      63 -68.9384      64 -64.1405      65 -64.2005
      66 -64.6584      67 -64.1178      68 -64.1656      69 -63.8839      70 -64.0964
      71 -64.1592      72 -64.1794      73 -64.1250      74 -64.1369      75 -64.1761
      76 -64.1554      77 -64.1692      78 -64.1249      79 -64.0302      80 -64.0780
      81 -64.4027      82 -64.2380      83 -64.3206      84 -64.1823      85 -64.1709
      86 -64.1970      87 -63.9771      88 -64.0680      89 -64.1249      90 -64.1943
      91 -64.0999      92 -64.1839      93 -64.1459      94 -64.0733      95 -64.1462
      96 -64.1615      97 -64.0178      98 -64.1325      99 -64.4318     100 -63.9759
     101 -64.1948     102 -64.3273     103 -64.0929     104 -64.1856     105 -64.2533
     106 -64.0897     107 -64.1704
 
 
 
 E-fermi :   2.4051     XC(G=0):  -8.7402     alpha+bet :-12.3988

 Fermi energy:         2.4050548873

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4911      1.00000
      2     -58.4834      1.00000
      3     -58.4646      1.00000
      4     -58.4615      1.00000
      5     -58.4542      1.00000
      6     -58.4505      1.00000
      7     -58.4484      1.00000
      8     -58.4419      1.00000
      9     -58.4405      1.00000
     10     -58.4388      1.00000
     11     -58.4347      1.00000
     12     -58.4343      1.00000
     13     -58.4288      1.00000
     14     -58.4233      1.00000
     15     -58.4182      1.00000
     16     -58.4155      1.00000
     17     -58.4071      1.00000
     18     -58.3988      1.00000
     19     -58.3927      1.00000
     20     -58.3908      1.00000
     21     -58.3836      1.00000
     22     -58.3791      1.00000
     23     -58.3764      1.00000
     24     -58.3666      1.00000
     25     -58.3441      1.00000
     26     -58.3342      1.00000
     27     -58.3267      1.00000
     28     -58.1215      1.00000
     29     -58.1151      1.00000
     30     -58.1079      1.00000
     31     -58.0879      1.00000
     32     -58.0752      1.00000
     33     -58.0423      1.00000
     34     -58.0284      1.00000
     35     -58.0012      1.00000
     36     -33.3114      1.00000
     37     -33.2909      1.00000
     38     -33.2780      1.00000
     39     -33.2614      1.00000
     40     -33.2569      1.00000
     41     -33.2531      1.00000
     42     -33.2344      1.00000
     43     -33.2291      1.00000
     44     -33.2109      1.00000
     45     -33.2064      1.00000
     46     -33.2047      1.00000
     47     -33.2019      1.00000
     48     -33.2002      1.00000
     49     -33.1917      1.00000
     50     -33.1852      1.00000
     51     -33.1712      1.00000
     52     -33.1671      1.00000
     53     -33.1584      1.00000
     54     -33.1518      1.00000
     55     -33.1423      1.00000
     56     -33.1338      1.00000
     57     -33.1225      1.00000
     58     -33.1166      1.00000
     59     -33.1153      1.00000
     60     -33.1111      1.00000
     61     -33.1100      1.00000
     62     -33.1001      1.00000
     63     -33.0918      1.00000
     64     -33.0902      1.00000
     65     -33.0863      1.00000
     66     -33.0816      1.00000
     67     -33.0738      1.00000
     68     -33.0710      1.00000
     69     -33.0700      1.00000
     70     -33.0625      1.00000
     71     -33.0615      1.00000
     72     -33.0511      1.00000
     73     -33.0509      1.00000
     74     -33.0471      1.00000
     75     -33.0431      1.00000
     76     -33.0410      1.00000
     77     -33.0382      1.00000
     78     -33.0328      1.00000
     79     -33.0310      1.00000
     80     -33.0273      1.00000
     81     -33.0220      1.00000
     82     -33.0192      1.00000
     83     -33.0157      1.00000
     84     -33.0118      1.00000
     85     -33.0058      1.00000
     86     -33.0001      1.00000
     87     -32.9969      1.00000
     88     -32.9927      1.00000
     89     -32.9891      1.00000
     90     -32.9873      1.00000
     91     -32.9761      1.00000
     92     -32.9727      1.00000
     93     -32.9641      1.00000
     94     -32.9594      1.00000
     95     -32.9557      1.00000
     96     -32.9518      1.00000
     97     -32.9496      1.00000
     98     -32.9429      1.00000
     99     -32.9382      1.00000
    100     -32.9371      1.00000
    101     -32.9300      1.00000
    102     -32.9234      1.00000
    103     -32.9169      1.00000
    104     -32.9134      1.00000
    105     -32.9112      1.00000
    106     -32.9047      1.00000
    107     -32.9027      1.00000
    108     -32.9003      1.00000
    109     -32.8915      1.00000
    110     -32.8839      1.00000
    111     -32.8799      1.00000
    112     -32.8790      1.00000
    113     -32.8754      1.00000
    114     -32.8677      1.00000
    115     -32.8641      1.00000
    116     -32.8587      1.00000
    117     -32.8554      1.00000
    118     -32.8516      1.00000
    119     -32.8417      1.00000
    120     -32.8226      1.00000
    121     -32.7891      1.00000
    122     -32.7673      1.00000
    123     -32.7611      1.00000
    124     -32.7561      1.00000
    125     -32.7155      1.00000
    126     -32.7105      1.00000
    127     -32.7061      1.00000
    128     -32.6926      1.00000
    129     -32.6903      1.00000
    130     -32.6775      1.00000
    131     -32.6749      1.00000
    132     -32.6725      1.00000
    133     -32.6705      1.00000
    134     -32.6377      1.00000
    135     -32.6308      1.00000
    136     -32.6207      1.00000
    137     -32.6149      1.00000
    138     -32.5851      1.00000
    139     -32.5758      1.00000
    140     -32.5483      1.00000
    141     -26.5794      1.00000
    142     -17.1696      1.00000
    143     -16.8101      1.00000
    144     -16.7993      1.00000
    145     -16.7692      1.00000
    146     -16.7044      1.00000
    147     -16.5836      1.00000
    148     -16.5730      1.00000
    149     -16.5244      1.00000
    150     -16.5021      1.00000
    151     -16.4606      1.00000
    152     -16.4267      1.00000
    153     -16.2822      1.00000
    154     -16.2386      1.00000
    155     -16.2213      1.00000
    156     -16.1242      1.00000
    157     -16.0964      1.00000
    158     -16.0468      1.00000
    159     -15.9827      1.00000
    160     -15.9687      1.00000
    161     -15.9600      1.00000
    162     -15.9539      1.00000
    163     -15.9524      1.00000
    164     -15.9406      1.00000
    165     -15.9140      1.00000
    166     -15.9083      1.00000
    167     -15.8992      1.00000
    168     -15.8832      1.00000
    169     -15.8786      1.00000
    170     -15.8658      1.00000
    171     -15.8574      1.00000
    172     -15.8459      1.00000
    173     -15.8396      1.00000
    174     -15.8330      1.00000
    175     -15.8188      1.00000
    176     -15.8078      1.00000
    177     -15.7869      1.00000
    178     -15.7551      1.00000
    179     -15.6970      1.00000
    180     -15.6718      1.00000
    181     -15.6586      1.00000
    182     -15.6469      1.00000
    183     -15.6431      1.00000
    184     -15.6342      1.00000
    185     -15.6278      1.00000
    186     -15.6091      1.00000
    187     -15.5791      1.00000
    188     -15.5611      1.00000
    189     -15.5531      1.00000
    190     -15.5428      1.00000
    191     -15.5323      1.00000
    192     -15.5273      1.00000
    193     -15.5162      1.00000
    194     -15.5021      1.00000
    195     -15.4831      1.00000
    196     -15.4798      1.00000
    197     -15.4677      1.00000
    198     -15.4622      1.00000
    199     -15.4499      1.00000
    200     -15.4437      1.00000
    201     -15.4281      1.00000
    202     -15.4074      1.00000
    203     -15.4027      1.00000
    204     -15.3752      1.00000
    205     -15.3477      1.00000
    206     -15.3337      1.00000
    207     -15.3060      1.00000
    208     -15.1594      1.00000
    209     -15.1019      1.00000
    210     -15.0686      1.00000
    211     -15.0364      1.00000
    212     -13.3137      1.00000
    213      -6.4765      1.00000
    214      -6.1245      1.00000
    215      -4.3163      1.00000
    216      -3.0500      1.00000
    217      -3.0213      1.00000
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    567      10.2293      0.00000
    568      10.2342      0.00000
 Fermi energy:         2.4050548873

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4912      1.00000
      2     -58.4835      1.00000
      3     -58.4646      1.00000
      4     -58.4615      1.00000
      5     -58.4541      1.00000
      6     -58.4505      1.00000
      7     -58.4484      1.00000
      8     -58.4418      1.00000
      9     -58.4405      1.00000
     10     -58.4389      1.00000
     11     -58.4346      1.00000
     12     -58.4343      1.00000
     13     -58.4288      1.00000
     14     -58.4232      1.00000
     15     -58.4182      1.00000
     16     -58.4155      1.00000
     17     -58.4071      1.00000
     18     -58.3988      1.00000
     19     -58.3927      1.00000
     20     -58.3902      1.00000
     21     -58.3842      1.00000
     22     -58.3791      1.00000
     23     -58.3764      1.00000
     24     -58.3666      1.00000
     25     -58.3440      1.00000
     26     -58.3343      1.00000
     27     -58.3267      1.00000
     28     -58.1209      1.00000
     29     -58.1161      1.00000
     30     -58.1092      1.00000
     31     -58.0862      1.00000
     32     -58.0766      1.00000
     33     -58.0402      1.00000
     34     -58.0269      1.00000
     35     -58.0036      1.00000
     36     -33.3114      1.00000
     37     -33.2909      1.00000
     38     -33.2780      1.00000
     39     -33.2614      1.00000
     40     -33.2569      1.00000
     41     -33.2531      1.00000
     42     -33.2344      1.00000
     43     -33.2291      1.00000
     44     -33.2110      1.00000
     45     -33.2064      1.00000
     46     -33.2047      1.00000
     47     -33.2019      1.00000
     48     -33.2002      1.00000
     49     -33.1917      1.00000
     50     -33.1852      1.00000
     51     -33.1712      1.00000
     52     -33.1671      1.00000
     53     -33.1584      1.00000
     54     -33.1517      1.00000
     55     -33.1424      1.00000
     56     -33.1337      1.00000
     57     -33.1226      1.00000
     58     -33.1166      1.00000
     59     -33.1153      1.00000
     60     -33.1110      1.00000
     61     -33.1101      1.00000
     62     -33.1000      1.00000
     63     -33.0918      1.00000
     64     -33.0903      1.00000
     65     -33.0862      1.00000
     66     -33.0816      1.00000
     67     -33.0737      1.00000
     68     -33.0710      1.00000
     69     -33.0700      1.00000
     70     -33.0626      1.00000
     71     -33.0615      1.00000
     72     -33.0512      1.00000
     73     -33.0509      1.00000
     74     -33.0472      1.00000
     75     -33.0433      1.00000
     76     -33.0410      1.00000
     77     -33.0382      1.00000
     78     -33.0328      1.00000
     79     -33.0309      1.00000
     80     -33.0273      1.00000
     81     -33.0220      1.00000
     82     -33.0192      1.00000
     83     -33.0157      1.00000
     84     -33.0119      1.00000
     85     -33.0059      1.00000
     86     -33.0001      1.00000
     87     -32.9970      1.00000
     88     -32.9926      1.00000
     89     -32.9891      1.00000
     90     -32.9875      1.00000
     91     -32.9760      1.00000
     92     -32.9726      1.00000
     93     -32.9641      1.00000
     94     -32.9595      1.00000
     95     -32.9556      1.00000
     96     -32.9517      1.00000
     97     -32.9496      1.00000
     98     -32.9429      1.00000
     99     -32.9382      1.00000
    100     -32.9371      1.00000
    101     -32.9300      1.00000
    102     -32.9234      1.00000
    103     -32.9168      1.00000
    104     -32.9134      1.00000
    105     -32.9113      1.00000
    106     -32.9047      1.00000
    107     -32.9028      1.00000
    108     -32.9003      1.00000
    109     -32.8915      1.00000
    110     -32.8840      1.00000
    111     -32.8799      1.00000
    112     -32.8790      1.00000
    113     -32.8754      1.00000
    114     -32.8685      1.00000
    115     -32.8641      1.00000
    116     -32.8579      1.00000
    117     -32.8553      1.00000
    118     -32.8515      1.00000
    119     -32.8417      1.00000
    120     -32.8226      1.00000
    121     -32.7903      1.00000
    122     -32.7677      1.00000
    123     -32.7610      1.00000
    124     -32.7551      1.00000
    125     -32.7153      1.00000
    126     -32.7109      1.00000
    127     -32.7065      1.00000
    128     -32.6930      1.00000
    129     -32.6895      1.00000
    130     -32.6777      1.00000
    131     -32.6753      1.00000
    132     -32.6723      1.00000
    133     -32.6702      1.00000
    134     -32.6372      1.00000
    135     -32.6291      1.00000
    136     -32.6206      1.00000
    137     -32.6162      1.00000
    138     -32.5857      1.00000
    139     -32.5752      1.00000
    140     -32.5497      1.00000
    141     -26.5797      1.00000
    142     -17.1695      1.00000
    143     -16.8100      1.00000
    144     -16.7991      1.00000
    145     -16.7693      1.00000
    146     -16.7042      1.00000
    147     -16.5831      1.00000
    148     -16.5731      1.00000
    149     -16.5244      1.00000
    150     -16.5021      1.00000
    151     -16.4605      1.00000
    152     -16.4265      1.00000
    153     -16.2820      1.00000
    154     -16.2386      1.00000
    155     -16.2213      1.00000
    156     -16.1242      1.00000
    157     -16.0965      1.00000
    158     -16.0469      1.00000
    159     -15.9818      1.00000
    160     -15.9690      1.00000
    161     -15.9595      1.00000
    162     -15.9547      1.00000
    163     -15.9517      1.00000
    164     -15.9408      1.00000
    165     -15.9138      1.00000
    166     -15.9084      1.00000
    167     -15.8992      1.00000
    168     -15.8823      1.00000
    169     -15.8791      1.00000
    170     -15.8661      1.00000
    171     -15.8575      1.00000
    172     -15.8462      1.00000
    173     -15.8396      1.00000
    174     -15.8332      1.00000
    175     -15.8189      1.00000
    176     -15.8071      1.00000
    177     -15.7866      1.00000
    178     -15.7549      1.00000
    179     -15.6973      1.00000
    180     -15.6714      1.00000
    181     -15.6580      1.00000
    182     -15.6466      1.00000
    183     -15.6430      1.00000
    184     -15.6343      1.00000
    185     -15.6282      1.00000
    186     -15.6091      1.00000
    187     -15.5792      1.00000
    188     -15.5601      1.00000
    189     -15.5526      1.00000
    190     -15.5435      1.00000
    191     -15.5322      1.00000
    192     -15.5275      1.00000
    193     -15.5163      1.00000
    194     -15.5018      1.00000
    195     -15.4831      1.00000
    196     -15.4795      1.00000
    197     -15.4678      1.00000
    198     -15.4618      1.00000
    199     -15.4501      1.00000
    200     -15.4433      1.00000
    201     -15.4279      1.00000
    202     -15.4083      1.00000
    203     -15.4026      1.00000
    204     -15.3752      1.00000
    205     -15.3473      1.00000
    206     -15.3339      1.00000
    207     -15.3058      1.00000
    208     -15.1627      1.00000
    209     -15.1065      1.00000
    210     -15.0638      1.00000
    211     -15.0328      1.00000
    212     -13.3143      1.00000
    213      -6.4852      1.00000
    214      -6.1270      1.00000
    215      -4.3067      1.00000
    216      -3.0507      1.00000
    217      -3.0217      1.00000
    218      -3.0071      1.00000
    219      -2.9823      1.00000
    220      -2.9759      1.00000
    221      -2.9716      1.00000
    222      -2.9636      1.00000
    223      -2.9600      1.00000
    224      -2.9281      1.00000
    225      -2.9052      1.00000
    226      -2.9002      1.00000
    227      -2.8920      1.00000
    228      -2.8519      1.00000
    229      -2.8486      1.00000
    230      -2.8422      1.00000
    231      -2.8039      1.00000
    232      -2.7727      1.00000
    233      -2.7460      1.00000
    234      -2.7336      1.00000
    235      -2.6399      1.00000
    236      -2.5065      1.00000
    237      -2.5000      1.00000
    238      -2.4213      1.00000
    239      -2.3747      1.00000
    240      -2.3706      1.00000
    241      -2.3267      1.00000
    242      -2.3185      1.00000
    243      -2.2661      1.00000
    244      -2.1747      1.00000
    245      -2.1489      1.00000
    246      -2.1351      1.00000
    247      -2.0950      1.00000
    248      -1.9892      1.00000
    249      -1.9826      1.00000
    250      -1.9782      1.00000
    251      -1.9388      1.00000
    252      -1.9315      1.00000
    253      -1.9246      1.00000
    254      -1.9124      1.00000
    255      -1.9118      1.00000
    256      -1.9037      1.00000
    257      -1.8885      1.00000
    258      -1.8850      1.00000
    259      -1.8717      1.00000
    260      -1.8599      1.00000
    261      -1.8320      1.00000
    262      -1.8156      1.00000
    263      -1.7921      1.00000
    264      -1.7802      1.00000
    265      -1.7639      1.00000
    266      -1.7466      1.00000
    267      -1.7217      1.00000
    268      -1.7137      1.00000
    269      -1.6976      1.00000
    270      -1.6641      1.00000
    271      -1.6522      1.00000
    272      -1.6429      1.00000
    273      -1.6317      1.00000
    274      -1.6069      1.00000
    275      -1.5950      1.00000
    276      -1.5747      1.00000
    277      -1.5643      1.00000
    278      -1.4592      1.00000
    279      -1.4362      1.00000
    280      -1.4201      1.00000
    281      -1.3999      1.00000
    282      -1.3669      1.00000
    283      -1.3570      1.00000
    284      -1.3240      1.00000
    285      -1.2983      1.00000
    286      -1.2913      1.00000
    287      -1.2655      1.00000
    288      -1.2584      1.00000
    289      -1.2354      1.00000
    290      -1.2254      1.00000
    291      -1.2112      1.00000
    292      -1.2094      1.00000
    293      -1.1822      1.00000
    294      -1.1688      1.00000
    295      -1.1555      1.00000
    296      -1.1493      1.00000
    297      -1.1339      1.00000
    298      -1.1273      1.00000
    299      -1.1172      1.00000
    300      -1.1015      1.00000
    301      -1.0867      1.00000
    302      -1.0806      1.00000
    303      -1.0636      1.00000
    304      -1.0527      1.00000
    305      -1.0415      1.00000
    306      -1.0202      1.00000
    307      -1.0158      1.00000
    308      -0.9909      1.00000
    309      -0.9782      1.00000
    310      -0.9627      1.00000
    311      -0.9568      1.00000
    312      -0.9487      1.00000
    313      -0.9450      1.00000
    314      -0.9181      1.00000
    315      -0.9043      1.00000
    316      -0.8915      1.00000
    317      -0.8481      1.00000
    318      -0.8187      1.00000
    319      -0.7964      1.00000
    320      -0.7574      1.00000
    321      -0.7118      1.00000
    322      -0.7069      1.00000
    323      -0.6262      1.00000
    324      -0.5861      1.00000
    325      -0.5512      1.00000
    326      -0.5201      1.00000
    327      -0.4908      1.00000
    328      -0.3368      1.00000
    329      -0.2782      1.00000
    330      -0.2334      1.00000
    331      -0.2185      1.00000
    332      -0.2050      1.00000
    333      -0.1690      1.00000
    334      -0.1398      1.00000
    335      -0.1278      1.00000
    336      -0.1059      1.00000
    337      -0.1027      1.00000
    338      -0.0888      1.00000
    339      -0.0742      1.00000
    340      -0.0479      1.00000
    341      -0.0428      1.00000
    342      -0.0352      1.00000
    343      -0.0252      1.00000
    344      -0.0193      1.00000
    345       0.0543      1.00000
    346       0.0659      1.00000
    347       0.1080      1.00000
    348       0.1471      1.00000
    349       0.1674      1.00000
    350       0.2911      1.00000
    351       0.3364      1.00000
    352       0.3552      1.00000
    353       0.3848      1.00000
    354       0.3986      1.00000
    355       0.4143      1.00000
    356       0.4441      1.00000
    357       0.4660      1.00000
    358       0.4888      1.00000
    359       0.4948      1.00000
    360       0.5270      1.00000
    361       0.5534      1.00000
    362       0.5617      1.00000
    363       0.5995      1.00000
    364       0.6228      1.00000
    365       0.6461      1.00000
    366       0.6692      1.00000
    367       0.6902      1.00000
    368       0.7173      1.00000
    369       0.7217      1.00000
    370       0.7485      1.00000
    371       0.7794      1.00000
    372       0.8014      1.00000
    373       0.8264      1.00000
    374       0.8474      1.00000
    375       0.9217      1.00000
    376       0.9397      1.00000
    377       0.9738      1.00000
    378       1.0379      1.00000
    379       1.0667      1.00000
    380       1.0811      1.00000
    381       1.0839      1.00000
    382       1.1299      1.00000
    383       1.1619      1.00000
    384       1.1839      1.00000
    385       1.1938      1.00000
    386       1.2178      1.00000
    387       1.2413      1.00000
    388       1.2588      1.00000
    389       1.2958      1.00000
    390       1.2985      1.00000
    391       1.3145      1.00000
    392       1.3208      1.00000
    393       1.3668      1.00000
    394       1.3688      1.00000
    395       1.3739      1.00000
    396       1.3864      1.00000
    397       1.3934      1.00000
    398       1.3982      1.00000
    399       1.4149      1.00000
    400       1.4231      1.00000
    401       1.4371      1.00000
    402       1.4455      1.00000
    403       1.4509      1.00000
    404       1.4895      1.00000
    405       1.5085      1.00000
    406       1.5479      1.00000
    407       1.5658      1.00000
    408       1.5904      1.00000
    409       1.6182      1.00000
    410       1.6467      1.00000
    411       1.6631      1.00000
    412       1.6769      1.00000
    413       1.7739      1.00000
    414       1.8615      1.00000
    415       1.9066      1.00000
    416       1.9397      1.00000
    417       1.9562      1.00000
    418       1.9738      1.00000
    419       1.9765      1.00000
    420       1.9877      1.00000
    421       2.0071      1.00000
    422       2.0205      1.00000
    423       2.0801      1.00000
    424       2.1265      1.00000
    425       2.1402      1.00000
    426       2.1554      1.00000
    427       5.0115      0.00000
    428       6.0230      0.00000
    429       6.3636      0.00000
    430       6.4600      0.00000
    431       6.7505      0.00000
    432       6.8940      0.00000
    433       6.9077      0.00000
    434       6.9234      0.00000
    435       6.9479      0.00000
    436       6.9571      0.00000
    437       6.9657      0.00000
    438       6.9793      0.00000
    439       6.9956      0.00000
    440       7.0603      0.00000
    441       7.0866      0.00000
    442       7.0937      0.00000
    443       7.0984      0.00000
    444       7.1091      0.00000
    445       7.1177      0.00000
    446       7.1303      0.00000
    447       7.1421      0.00000
    448       7.1527      0.00000
    449       7.1545      0.00000
    450       7.1750      0.00000
    451       7.1907      0.00000
    452       7.2017      0.00000
    453       7.2107      0.00000
    454       7.2263      0.00000
    455       7.2601      0.00000
    456       7.2659      0.00000
    457       7.2731      0.00000
    458       7.2779      0.00000
    459       7.2927      0.00000
    460       7.3090      0.00000
    461       7.3301      0.00000
    462       7.3519      0.00000
    463       7.3623      0.00000
    464       7.3874      0.00000
    465       7.4011      0.00000
    466       7.4234      0.00000
    467       7.4364      0.00000
    468       7.4405      0.00000
    469       7.4607      0.00000
    470       7.4728      0.00000
    471       7.4869      0.00000
    472       7.5093      0.00000
    473       7.5157      0.00000
    474       7.5416      0.00000
    475       7.5532      0.00000
    476       7.5615      0.00000
    477       7.5802      0.00000
    478       7.5991      0.00000
    479       7.6079      0.00000
    480       7.6139      0.00000
    481       7.6279      0.00000
    482       7.6351      0.00000
    483       7.6630      0.00000
    484       7.6812      0.00000
    485       7.6923      0.00000
    486       7.7159      0.00000
    487       7.7388      0.00000
    488       7.7642      0.00000
    489       7.7790      0.00000
    490       7.8714      0.00000
    491       7.8733      0.00000
    492       7.8813      0.00000
    493       7.8865      0.00000
    494       7.9111      0.00000
    495       7.9201      0.00000
    496       7.9486      0.00000
    497       7.9575      0.00000
    498       7.9702      0.00000
    499       7.9769      0.00000
    500       7.9954      0.00000
    501       8.0244      0.00000
    502       8.0488      0.00000
    503       8.0610      0.00000
    504       8.1066      0.00000
    505       8.1751      0.00000
    506       8.2441      0.00000
    507       8.2756      0.00000
    508       8.2951      0.00000
    509       8.3062      0.00000
    510       8.3412      0.00000
    511       8.3478      0.00000
    512       8.3819      0.00000
    513       8.3874      0.00000
    514       8.3957      0.00000
    515       8.4050      0.00000
    516       8.4292      0.00000
    517       8.4579      0.00000
    518       8.4657      0.00000
    519       8.4800      0.00000
    520       8.5055      0.00000
    521       8.5789      0.00000
    522       8.5950      0.00000
    523       8.6028      0.00000
    524       8.6489      0.00000
    525       8.6682      0.00000
    526       8.7382      0.00000
    527       8.8307      0.00000
    528       8.8476      0.00000
    529       8.8877      0.00000
    530       8.9071      0.00000
    531       8.9537      0.00000
    532       8.9954      0.00000
    533       9.0245      0.00000
    534       9.0364      0.00000
    535       9.0590      0.00000
    536       9.1165      0.00000
    537       9.1563      0.00000
    538       9.1950      0.00000
    539       9.2017      0.00000
    540       9.2326      0.00000
    541       9.2330      0.00000
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    546       9.5058      0.00000
    547       9.5443      0.00000
    548       9.6949      0.00000
    549       9.7152      0.00000
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    551       9.8265      0.00000
    552       9.8335      0.00000
    553       9.8529      0.00000
    554       9.8934      0.00000
    555       9.9085      0.00000
    556       9.9214      0.00000
    557       9.9374      0.00000
    558       9.9684      0.00000
    559       9.9866      0.00000
    560      10.0168      0.00000
    561      10.0569      0.00000
    562      10.0683      0.00000
    563      10.1028      0.00000
    564      10.1449      0.00000
    565      10.1709      0.00000
    566      10.2035      0.00000
    567      10.2270      0.00000
    568      10.2384      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.134   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.021   0.013 -23.105   0.041  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.041 -23.154  -0.002  -0.030   7.543   0.001
 -0.001  -0.001  -0.004  -0.002 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.013  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.013   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.003   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014  -0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.004
 -0.017  -0.011  -0.050  -0.017  -0.000   0.029   0.005   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.001   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.002
  0.009   0.003   0.042 -23.153  -0.002  -0.030   7.543   0.001
 -0.001  -0.001  -0.004  -0.002 -23.155   0.002   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.002   6.413   0.013  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.013   6.396  -0.001
  0.001  -0.000   0.002   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.001  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.003   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.023   0.005   0.000
 -0.002  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.004
 -0.017  -0.011  -0.051  -0.017  -0.001   0.029   0.006   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.002   0.038  -0.015  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.564  -0.005  -0.001   0.000  -0.120  -0.015   0.005  -0.032   0.516  -0.292   0.009  -0.317   0.021  -0.321   0.191
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.004  -0.082   0.043   0.002   0.094  -0.004   0.072  -0.036
  0.000  -0.001   0.000   1.963   0.000   0.003  -0.081   0.000   0.002  -0.000   0.016  -0.001   0.063  -0.001  -0.002  -0.014
 -0.000   0.000   0.000   0.000   1.962  -0.000   0.000  -0.082   0.021   0.002  -0.002   0.049  -0.001  -0.019  -0.002   0.002
 -0.001  -0.120  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.023  -0.459   0.210   0.009   0.459  -0.015   0.293  -0.130
 -0.000  -0.015   0.003  -0.081   0.000   0.024   0.192   0.000   0.009  -0.044   0.049  -0.003   0.304  -0.005   0.026  -0.029
  0.000   0.005  -0.000   0.000  -0.082  -0.002   0.000   0.207   0.046   0.011  -0.013   0.314  -0.001  -0.036  -0.006   0.009
 -0.002  -0.032   0.004   0.002   0.021   0.023   0.009   0.046   3.163  -0.048   0.057   0.594   0.183  -1.887   0.027  -0.040
  0.038   0.516  -0.082  -0.000   0.002  -0.459  -0.044   0.011  -0.048   4.313  -0.675  -0.037  -1.360   0.027  -2.683   0.425
 -0.015  -0.292   0.043   0.016  -0.002   0.210   0.049  -0.013   0.057  -0.675   8.513   0.041   0.522  -0.040   0.421  -5.544
 -0.000   0.009   0.002  -0.001   0.049   0.009  -0.003   0.314   0.594  -0.037   0.041   3.265   0.046  -0.378   0.022  -0.029
 -0.032  -0.317   0.094   0.063  -0.001   0.459   0.304  -0.001   0.183  -1.360   0.522   0.046  10.423  -0.126   0.885  -0.360
  0.002   0.021  -0.004  -0.001  -0.019  -0.015  -0.005  -0.036  -1.887   0.027  -0.040  -0.378  -0.126   1.131  -0.017   0.028
 -0.034  -0.321   0.072  -0.002  -0.002   0.293   0.026  -0.006   0.027  -2.683   0.421   0.022   0.885  -0.017   1.697  -0.278
  0.014   0.191  -0.036  -0.014   0.002  -0.130  -0.029   0.009  -0.040   0.425  -5.544  -0.029  -0.360   0.028  -0.278   3.653
  0.000  -0.007  -0.001   0.001  -0.045  -0.006   0.002  -0.209  -0.380   0.022  -0.029  -2.073  -0.031   0.245  -0.013   0.020
  0.028   0.199  -0.080  -0.056   0.001  -0.291  -0.210   0.000  -0.126   0.882  -0.362  -0.031  -6.908   0.088  -0.593   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.001  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.697  10.244
    2        2.255   6.327   1.792  10.374
    3        2.255   6.328   1.789  10.372
    4        2.229   6.319   1.615  10.164
    5        2.229   6.319   1.616  10.164
    6        2.231   6.315   1.695  10.241
    7        2.230   6.320   1.619  10.169
    8        2.230   6.320   1.616  10.166
    9        2.251   6.326   1.769  10.346
   10        2.236   6.317   1.678  10.231
   11        2.231   6.303   1.676  10.210
   12        2.231   6.321   1.629  10.181
   13        2.232   6.325   1.624  10.181
   14        2.230   6.321   1.622  10.172
   15        2.228   6.315   1.622  10.166
   16        2.230   6.319   1.618  10.167
   17        2.230   6.319   1.617  10.166
   18        2.235   6.336   1.659  10.229
   19        2.233   6.327   1.647  10.208
   20        2.233   6.326   1.633  10.192
   21        2.234   6.328   1.635  10.197
   22        2.228   6.314   1.617  10.159
   23        2.228   6.315   1.614  10.157
   24        2.233   6.328   1.649  10.210
   25        2.229   6.318   1.612  10.159
   26        2.227   6.314   1.616  10.157
   27        2.253   6.329   1.776  10.357
   28        2.229   6.316   1.626  10.171
   29        2.231   6.322   1.627  10.180
   30        2.232   6.302   1.683  10.218
   31        2.230   6.319   1.619  10.167
   32        2.229   6.319   1.619  10.167
   33        2.235   6.315   1.673  10.223
   34        2.229   6.317   1.615  10.161
   35        2.232   6.323   1.624  10.179
   36        1.588   3.536   0.000   5.123
   37        1.580   3.529   0.000   5.109
   38        1.576   3.530   0.000   5.105
   39        1.576   3.553   0.000   5.129
   40        1.576   3.552   0.000   5.128
   41        1.577   3.554   0.000   5.130
   42        1.575   3.550   0.000   5.125
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.348   0.000   4.966
   46        1.596   3.498   0.000   5.094
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.575   3.551   0.000   5.127
   56        1.576   3.553   0.000   5.129
   57        1.576   3.529   0.000   5.105
   58        1.577   3.553   0.000   5.130
   59        1.577   3.553   0.000   5.130
   60        1.581   3.530   0.000   5.111
   61        1.576   3.548   0.000   5.124
   62        1.576   3.551   0.000   5.127
   63        1.620   3.338   0.000   4.958
   64        1.576   3.553   0.000   5.130
   65        1.575   3.550   0.000   5.125
   66        1.583   3.564   0.000   5.146
   67        1.576   3.548   0.000   5.123
   68        1.576   3.550   0.000   5.126
   69        1.596   3.496   0.000   5.092
   70        1.576   3.554   0.000   5.130
   71        1.574   3.550   0.000   5.124
   72        1.577   3.550   0.000   5.127
   73        1.577   3.557   0.000   5.134
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.121
   76        1.575   3.550   0.000   5.125
   77        1.576   3.552   0.000   5.128
   78        1.577   3.554   0.000   5.130
   79        1.576   3.553   0.000   5.129
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.146
   84        1.576   3.550   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.129
   87        1.577   3.548   0.000   5.125
   88        1.576   3.549   0.000   5.125
   89        1.577   3.553   0.000   5.130
   90        1.577   3.552   0.000   5.130
   91        1.577   3.554   0.000   5.130
   92        1.575   3.548   0.000   5.123
   93        1.576   3.553   0.000   5.129
   94        1.576   3.547   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.578   3.556   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.548   0.000   5.123
   99        1.580   3.546   0.000   5.126
  100        1.577   3.550   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.130
  104        1.576   3.552   0.000   5.129
  105        1.578   3.563   0.000   5.140
  106        1.576   3.550   0.000   5.126
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.836 476.310  57.838 725.984



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.002   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000   0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.012   0.000  -0.012
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.001   0.002
 
    CHARGE:  cpu time    0.1227: real time    0.1243
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORHF :  cpu time  112.0495: real time  112.9675
    FORNL :  cpu time    0.7975: real time    0.8163
    STRESS:  cpu time    2.5848: real time    2.6011
    FORCOR:  cpu time    0.3456: real time    4.2034
    FORHAR:  cpu time    0.0436: real time    0.0438
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21495.94585-21478.76330-14936.81820   208.40171   297.59979   293.07016
  Hartree  7274.56761  7280.25057 11536.25886    87.65588   184.06724   183.92169
  E(xc)   -3311.18177 -3311.12352 -3309.96578     0.37119     0.22493     0.20688
  Local     -61.93331   -82.69032-10828.41905  -272.93810  -472.54850  -468.81162
  n-local -1039.58263 -1039.88045 -1037.17086    -2.45349    -2.20702    -2.21658
  augment  2306.01628  2305.85922  2302.24900    -1.29970     0.05527     0.10509
  Kinetic 15838.10636 15835.34227 15791.51183   -19.06136    -5.84701    -4.38215
  Fock    -2681.47325 -2681.35161 -2681.72605    -0.65266    -0.91641    -0.87545
  -------------------------------------------------------------------------------------
  Total      -2.18333    -3.11391     5.16297     0.02347     0.42829     1.01803
  in kB      -2.84900    -4.06331     6.73710     0.03063     0.55887     1.32842
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.839E+01 0.877E+02 -.926E+01   0.842E+01 -.886E+02 0.948E+01   0.105E+00 -.270E+01 -.581E+00   -.648E-02 0.645E-02 -.158E-02
   0.163E+02 -.192E+03 0.109E+02   -.164E+02 0.189E+03 -.124E+02   -.737E-01 -.202E+01 -.161E+01   -.585E-02 -.115E-01 -.383E-02
   0.188E+03 -.129E+02 -.195E+02   -.185E+03 0.131E+02 0.212E+02   0.188E+01 0.152E+00 0.158E+01   -.664E-02 0.618E-02 0.226E-03
   0.263E+02 0.539E+02 -.586E+00   -.264E+02 -.540E+02 0.573E+00   0.671E-01 0.728E-01 0.111E+00   -.640E-02 0.952E-02 0.159E-02
   0.435E+02 -.476E+02 -.155E-01   -.432E+02 0.474E+02 0.110E-02   0.321E+00 -.172E+00 0.492E-01   -.401E-02 -.863E-02 0.157E-03
   -.866E+02 0.900E+01 0.301E+01   0.876E+02 -.903E+01 -.348E+01   0.262E+01 -.622E-01 0.479E+00   0.992E-02 0.774E-02 0.321E-02
   -.151E+02 0.155E+02 -.151E+01   0.154E+02 -.157E+02 0.149E+01   0.325E+00 -.314E+00 -.884E-02   0.163E-01 0.595E-02 0.353E-02
   -.542E+02 -.341E+02 -.252E+01   0.542E+02 0.342E+02 0.253E+01   0.632E-01 -.401E-01 -.678E-01   0.150E-01 -.143E-01 0.125E-03
   0.137E+02 0.702E+01 -.293E+03   -.141E+02 -.622E+01 0.291E+03   -.397E+00 0.149E+01 -.155E+01   -.445E-02 -.405E-02 0.176E-02
   -.152E+01 0.799E+02 -.152E+03   0.138E+01 -.819E+02 0.153E+03   -.138E+00 -.171E+01 0.113E+01   -.907E-02 0.139E-01 -.499E-02
   0.260E+01 -.104E+03 -.398E+02   -.287E+01 0.101E+03 0.389E+02   -.688E-01 -.235E+01 -.105E+00   -.263E-02 -.701E-02 0.182E-02
   0.441E+02 -.347E+02 -.472E+02   -.441E+02 0.347E+02 0.475E+02   -.110E+00 -.320E-01 0.874E-01   -.701E-02 -.301E-02 -.483E-02
   0.385E+02 0.287E+02 -.623E+02   -.388E+02 -.289E+02 0.620E+02   -.147E+00 -.170E+00 -.418E+00   -.108E-01 0.107E-01 -.592E-02
   0.250E+02 0.411E+01 -.177E+02   -.248E+02 -.408E+01 0.177E+02   0.270E+00 -.144E+00 0.713E-02   -.750E-02 -.620E-02 -.340E-02
   -.448E+02 -.243E+02 -.327E+02   0.447E+02 0.243E+02 0.331E+02   -.744E-01 0.321E-01 0.346E+00   0.536E-02 -.569E-02 -.130E-03
   -.158E+02 0.256E+02 -.338E+02   0.161E+02 -.257E+02 0.337E+02   0.918E-01 -.130E+00 -.123E+00   0.173E-01 0.168E-01 -.110E-01
   -.217E+02 0.404E+01 -.114E+02   0.218E+02 -.406E+01 0.113E+02   0.666E-01 0.595E-01 0.124E+00   0.138E-01 -.900E-02 -.298E-02
   0.302E+02 -.307E+02 0.255E+01   -.294E+02 0.299E+02 -.256E+01   0.571E+00 -.636E+00 -.834E-01   -.521E-02 -.512E-02 -.287E-02
   -.124E+01 0.188E+02 0.813E+01   0.730E+00 -.179E+02 -.781E+01   -.875E+00 0.591E+00 0.238E+00   -.127E-01 0.680E-02 -.647E-03
   0.199E+02 -.129E+01 0.581E+00   -.199E+02 0.127E+01 -.565E+00   0.433E-01 -.180E+00 0.182E+00   -.685E-02 -.873E-02 0.430E-02
   0.710E+01 -.245E+02 0.511E+01   -.705E+01 0.246E+02 -.511E+01   0.975E-01 -.319E-01 -.148E+00   0.645E-02 -.251E-02 -.108E-02
   0.458E+01 0.243E+02 0.176E+02   -.475E+01 -.241E+02 -.175E+02   -.622E-01 0.211E+00 0.140E+00   0.945E-02 0.979E-02 0.208E-03
   -.395E+01 0.696E+00 -.199E+01   0.397E+01 -.843E+00 0.200E+01   0.393E-01 -.245E-01 -.534E-01   0.590E-02 -.770E-02 -.345E-03
   -.173E+02 -.298E+00 -.289E+01   0.163E+02 0.931E+00 0.247E+01   -.639E+00 0.820E+00 -.216E+00   0.557E-02 -.911E-04 0.190E-02
   0.110E+01 0.470E+01 0.240E+01   -.813E+00 -.489E+01 -.240E+01   0.139E+00 -.137E+00 -.314E-01   0.839E-02 0.118E-01 0.203E-02
   -.212E+02 0.226E+01 -.160E+02   0.210E+02 -.216E+01 0.158E+02   -.144E+00 0.104E+00 -.148E+00   0.423E-02 -.144E-01 0.358E-02
   -.980E+01 -.192E+02 0.295E+03   0.914E+01 0.196E+02 -.292E+03   -.149E+01 0.231E+00 0.148E+01   -.166E-01 0.388E-02 0.117E-02
   0.223E+02 0.506E+02 0.293E+02   -.222E+02 -.506E+02 -.296E+02   0.636E-01 -.624E-02 -.405E+00   -.123E-01 0.250E-02 -.425E-03
   0.297E+02 -.490E+02 0.448E+02   -.297E+02 0.490E+02 -.451E+02   0.410E-02 -.393E-01 -.170E+00   -.115E-01 -.147E-01 -.471E-03
   0.117E+03 -.582E+00 0.418E+02   -.114E+03 0.811E+00 -.408E+02   0.259E+01 0.184E+00 0.329E-01   0.875E-02 0.766E-02 0.838E-02
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 -----------------------------------------------------------------------------------------------
   0.290E+02 -.283E+02 -.152E+01   -.124E-13 0.746E-13 -.753E-12   -.114E+02 0.117E+02 0.433E+00   -.139E-02 -.146E-01 0.466E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02630      5.49218      2.36981        -0.029336     -0.029124     -0.003603
      0.01362      9.20126      2.42507         0.019905     -0.044457      0.013874
      4.01748      1.90498      2.34255         0.064277      0.032486      0.048138
      3.79701      5.66426      2.39105         0.008803     -0.043610     -0.004175
      3.80644      9.44946      2.38992         0.007033     -0.058896     -0.003649
      7.72772      1.89613      2.40081         0.065840     -0.028062     -0.036291
      7.59037      5.65089      2.39430        -0.009955      0.006453     -0.001970
      7.58962      9.44856      2.39194        -0.067597      0.015929      0.003042
     11.27515      0.04104      9.31381         0.035531      0.060860     -0.002201
     11.28897      3.60173      0.05339         0.026787     -0.006178      0.043714
      0.00674      7.46825     -0.01528        -0.077173      0.013581      0.013596
      3.77373     -0.00044     -0.01700        -0.016600      0.017091      0.058575
      3.75401      3.77839      9.55731        -0.006649     -0.012750      0.017818
      3.80593      7.55352      0.01165         0.011529      0.030002     -0.008025
      7.52208      0.01194      0.00607         0.007704      0.032510     -0.000986
      7.55417      3.77964     -0.00625         0.015305     -0.020396      0.030631
      7.56807      7.56236      0.01961         0.014219     -0.073104     -0.040125
      1.95427     11.25272      7.16984        -0.006309      0.047192     -0.034362
      1.83291      3.87471      7.24463         0.009402      0.015200      0.020606
      1.91121      7.55601      7.21714        -0.020029      0.026675     -0.028793
      5.65586      0.01153      7.13811         0.034137      0.022387      0.001692
      5.64751      3.80108      7.19516        -0.051994     -0.025002      0.013246
      5.68490      7.55721      7.18079         0.000389     -0.029589      0.060318
      9.33863      0.06126      7.11527        -0.021545      0.039431     -0.051578
      9.43146      3.78408      7.17894         0.043273     -0.005732      0.007674
      9.43712      7.57021      7.17244         0.007096     -0.027692     -0.012559
      1.85745      1.93070      5.04058         0.044825      0.065559     -0.017019
      1.91263      5.68490      4.76460         0.002558     -0.031034      0.079131
      1.91438      9.42593      4.77766         0.002848      0.075562      0.004948
      5.77320      1.91648      4.78751        -0.101666      0.009543      0.049465
      5.68836      5.66766      4.77367        -0.003060     -0.013960     -0.034597
      5.68622      9.43135      4.77320        -0.002368      0.024032     -0.024878
      9.62752      1.92275      4.71922         0.027154     -0.011008     -0.059153
      9.47748      5.66332      4.78662        -0.040780     -0.011010      0.016164
      9.46173      9.46013      4.80730         0.005384     -0.011634     -0.054631
     11.27210      1.80325      0.08453         0.027290     -0.058024      0.010741
      0.00364      5.71276      0.35416        -0.020583      0.003365     -0.023016
      0.00538      9.65753      0.64357        -0.030817     -0.009688     -0.034586
      3.78975      1.88886      0.35915        -0.001567      0.016733      0.004972
      3.78045      5.67842      0.42044         0.021794     -0.019050     -0.065001
      3.81561      9.44901      0.41833         0.018765     -0.022722      0.002245
      7.60280      1.89604      0.40491        -0.035639     -0.051415      0.009281
      7.57145      5.67738      0.41829        -0.027100      0.061515      0.021224
      7.53965      9.44362      0.41852        -0.029255      0.043241     -0.026037
      0.52656      0.52424      2.26294         0.024984      0.074519      0.064752
      0.05964      3.78775      1.89001        -0.005119     -0.004331      0.072458
      0.00773      7.49937      1.99520         0.000459     -0.007563      0.052737
      3.73678      0.02715      1.96277         0.018378     -0.017787     -0.007733
      3.71170      3.76079      1.96906         0.022755      0.015997      0.039998
      3.78859      7.56489      1.98977        -0.029655     -0.036765      0.029306
      7.54124      0.00948      1.96530         0.035116      0.006377     -0.000606
      7.60037      3.78157      1.98336        -0.057149     -0.023844      0.012262
      7.59341      7.56546      2.00059        -0.023305     -0.021140     -0.036450
      0.10812      1.91832      4.66159        -0.081174      0.042517     -0.020739
      0.02800      5.59921      4.37297        -0.055979      0.088538     -0.014544
      0.02132      9.42160      4.41378         0.007844      0.039743     -0.005579
      3.54186      1.90553      4.11505         0.052313      0.035377     -0.007016
      3.79168      5.69500      4.36027         0.026550      0.000650      0.016305
      3.79650      9.40129      4.35592        -0.056787      0.003282      0.041774
      7.51951      1.91128      4.43116         0.032262      0.012485     -0.022438
      7.55913      5.67705      4.37287         0.032583     -0.051200      0.008172
      7.56314      9.42462      4.36404         0.033941      0.016153     -0.008573
      1.33891      1.39490      2.43961        -0.026518     -0.064364     -0.012635
      1.90938      5.66647      2.80319        -0.004723      0.022293      0.060806
      1.88835      9.47188      2.81104         0.042440      0.027862      0.005862
      5.72110      1.91766      2.78309         0.082080     -0.038400      0.009522
      5.67790      5.63259      2.79056        -0.025762      0.040680     -0.001179
      5.67899      9.47035      2.79305        -0.019733      0.009528     -0.032842
      9.43409      1.82562      2.88357        -0.051769      0.029895     -0.026379
      9.45639      5.64387      2.80364         0.034721      0.015226      0.005997
      9.48008      9.52880      2.79894        -0.081411     -0.012504      0.035084
      1.95549     -0.01798      5.22328        -0.038582      0.035988      0.039280
      1.95721      3.82929      5.26860        -0.015587     -0.063600     -0.047592
      1.89880      7.55178      5.20450         0.002723     -0.030153      0.017133
      5.60304      0.01665      5.16905         0.010902      0.003863     -0.036817
      5.60034      3.78396      5.18860         0.007410      0.015089     -0.026536
      5.66584      7.55030      5.20157         0.018411      0.065327     -0.049054
      9.42572      0.02132      5.17426         0.027979      0.000845      0.023162
      9.42078      3.78293      5.19563         0.026235      0.051415      0.011311
      9.46453      7.55589      5.18934        -0.001793     -0.050080     -0.039036
      1.93115      1.89681      6.86681         0.065138     -0.050612      0.023364
      1.89418      5.70992      6.80881        -0.007333     -0.046197      0.015014
      1.93146      9.41643      6.77638        -0.023069      0.017131      0.015790
      5.64026      1.90447      6.74599         0.010078      0.008360     -0.007046
      5.67856      5.67112      6.76379         0.032767     -0.025814      0.004787
      5.70633      9.44286      6.74684        -0.035314     -0.066102      0.032471
      9.43282      1.90128      6.80914        -0.010351     -0.002101     -0.022351
      9.45020      5.67954      6.75996        -0.022820      0.044874      0.031950
      9.39568      9.44149      6.74244         0.012836      0.010285      0.048007
      1.90961     -0.03973      9.11854        -0.048127      0.001041      0.021646
      1.87339      3.79320      9.18532         0.017454      0.002207      0.004400
      1.89696      7.62737      9.18428         0.017004     -0.011868     -0.008647
      5.66064      0.00942      9.14025         0.048692      0.021005      0.047391
      5.66316      3.79696      9.18016         0.026168     -0.033378     -0.014103
      5.67673      7.56510      9.17193         0.095753      0.000530      0.022291
      9.38900     11.26756      9.09675         0.001446      0.002680      0.007013
      9.43109      3.81722      9.16387        -0.025849     -0.038149     -0.079346
      9.45272      7.63861      9.17799         0.022575     -0.030698     -0.012117
     -0.00420     11.26735      7.48760         0.013539     -0.048873     -0.004053
     -0.00400      3.80089      7.55143        -0.016564      0.000051     -0.015355
      0.01133      7.58329      7.60651        -0.040889     -0.026098      0.041337
      3.79808     11.29398      7.56550        -0.037257      0.013580      0.016328
      3.77518      3.80831      7.61998         0.053196      0.032687     -0.066217
      3.80109      7.55186      7.61608        -0.049653     -0.011837     -0.090222
      7.51066      0.03526      7.55183         0.059492     -0.017511     -0.018347
      7.53521      3.78152      7.60101         0.025964     -0.000860     -0.048509
      7.56644      7.53211      7.61211        -0.071742      0.008538     -0.059507
 -----------------------------------------------------------------------------------
    total drift:                                0.018732      0.051430     -0.101246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.25477501 eV

  energy  without entropy=    -1176.25477501  energy(sigma->0) =    -1176.25477501
 
 d Force = 0.8275541E-02[ 0.577E-02, 0.108E-01]  d Energy = 0.8266170E-02 0.937E-05
 d Force = 0.1207480E+01[ 0.119E+01, 0.123E+01]  d Ewald  = 0.1207468E+01 0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8233: real time    2.8302


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.008266  1 .order   -0.008276   -0.010783   -0.005768
  (g-gl).g = 0.170E-01      g.g   = 0.179E-01  gl.gl    = 0.333E-01
 g(Force)  = 0.179E-01   g(Stress)= 0.000E+00 ortho     =-0.188E-03
 gamma     =   0.51144
 trial     =   0.60509
 opt step  =   1.30104  (harmonic =   1.30104) maximal distance =0.00790754
 next E    = -1176.258101   (d E  =  -0.01159)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0378: real time    8.4130
    FEWALD:  cpu time    0.0029: real time    0.0031

 real space projection operators:
  total allocation   :      26272.66 KBytes
  max/ min on nodes  :       2199.03       2183.19

    ORTHCH:  cpu time    0.3168: real time    0.3177
     LOOP+:  cpu time  487.4636: real time  508.8152


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3111: real time    2.0702
    SETDIJ:  cpu time    2.4389: real time    2.4418
     EDDAV:  cpu time   56.9646: real time   57.3635
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.8364: real time   61.9972

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3849631E-01  (-0.2056273E+00)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9798925 magnetization       0.0005845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57912.35100101
  -Hartree energ DENC   =    -26089.55741148
  -exchange      EXHF   =      2658.07026098
  -V(xc)+E(xc)   XCENC  =      3214.49308599
  PAW double counting   =    104499.83006239  -103539.18066691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.33773473
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.21628188 eV

  energy without entropy =    -1176.21628188  energy(sigma->0) =    -1176.21628188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3176
    SETDIJ:  cpu time    2.4270: real time    2.4320
     EDDAV:  cpu time   58.7485: real time   60.3072
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1229: real time    0.1230
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6180: real time   63.1821

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.3934955E-01  (-0.1937500E-01)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9798318 magnetization       0.0005821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57912.35100101
  -Hartree energ DENC   =    -26089.51224334
  -exchange      EXHF   =      2658.08390471
  -V(xc)+E(xc)   XCENC  =      3214.49253809
  PAW double counting   =    104499.74075714  -103539.10693253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.41977738
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25563143 eV

  energy without entropy =    -1176.25563143  energy(sigma->0) =    -1176.25563143
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3234
    SETDIJ:  cpu time    2.4510: real time    2.4678
     EDDAV:  cpu time   58.0415: real time   59.7723
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1221
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   60.9391: real time   62.6902

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2606579E-02  (-0.1836346E-02)
 number of electron     851.9999999 magnetization       0.0000001
 augmentation part      163.9809058 magnetization       0.0005643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57912.35100101
  -Hartree energ DENC   =    -26089.48560612
  -exchange      EXHF   =      2658.09731965
  -V(xc)+E(xc)   XCENC  =      3214.49607103
  PAW double counting   =    104498.83857740  -103538.21516923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.45555262
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25823801 eV

  energy without entropy =    -1176.25823801  energy(sigma->0) =    -1176.25823801
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3246
    SETDIJ:  cpu time    2.4897: real time    2.4990
     EDDAV:  cpu time   58.0508: real time   59.4576
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1193
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9818: real time   62.4028

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) : 0.1371033E-03  (-0.1144506E-03)
 number of electron     851.9999999 magnetization       0.0000001
 augmentation part      163.9807424 magnetization       0.0005561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57912.35100101
  -Hartree energ DENC   =    -26089.45507493
  -exchange      EXHF   =      2658.09013748
  -V(xc)+E(xc)   XCENC  =      3214.49655340
  PAW double counting   =    104498.05259131  -103537.44206743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.46636261
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25810091 eV

  energy without entropy =    -1176.25810091  energy(sigma->0) =    -1176.25810091
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3151: real time    0.3181
    SETDIJ:  cpu time    2.4661: real time    2.4773
     EDDAV:  cpu time   59.3912: real time   59.7661
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1375
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   62.2958: real time   62.7028

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.4182968E-04  (-0.2398762E-04)
 number of electron     851.9999999 magnetization       0.0000001
 augmentation part      163.9807298 magnetization       0.0005494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57912.35100101
  -Hartree energ DENC   =    -26089.43433107
  -exchange      EXHF   =      2658.08692184
  -V(xc)+E(xc)   XCENC  =      3214.49607076
  PAW double counting   =    104497.64067120  -103537.03539766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.47811602
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25805908 eV

  energy without entropy =    -1176.25805908  energy(sigma->0) =    -1176.25805908
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3302
    SETDIJ:  cpu time    2.4287: real time    2.4508
     EDDAV:  cpu time   57.5348: real time   57.9500
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2860: real time   60.7318

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.4996051E-05  (-0.6954234E-05)
 number of electron     851.9999999 magnetization       0.0000001
 augmentation part      163.9807298 magnetization       0.0005494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57912.35100101
  -Hartree energ DENC   =    -26089.41884445
  -exchange      EXHF   =      2658.08726014
  -V(xc)+E(xc)   XCENC  =      3214.49567883
  PAW double counting   =    104497.46705544  -103536.86531111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.49001481
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25805408 eV

  energy without entropy =    -1176.25805408  energy(sigma->0) =    -1176.25805408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0976       2 -72.0814       3 -72.0550       4 -72.4720       5 -72.5075
       6 -72.0962       7 -72.4293       8 -72.4830       9 -72.0306      10 -72.0268
      11 -72.4186      12 -72.4784      13 -72.4032      14 -72.4838      15 -72.4660
      16 -72.4088      17 -72.4626      18 -72.4607      19 -72.3561      20 -72.4712
      21 -72.4601      22 -72.4689      23 -72.5315      24 -72.3519      25 -72.4067
      26 -72.4764      27 -71.9810      28 -72.4589      29 -72.4878      30 -72.4059
      31 -72.4613      32 -72.5019      33 -72.0522      34 -72.4326      35 -72.4349
      36 -63.8398      37 -64.1117      38 -64.1477      39 -64.1206      40 -64.1609
      41 -64.1687      42 -64.0849      43 -64.1010      44 -64.1346      45 -68.9372
      46 -63.8924      47 -64.6645      48 -64.1862      49 -64.1206      50 -64.1691
      51 -64.1302      52 -64.0953      53 -64.1248      54 -63.8685      55 -64.0947
      56 -64.1389      57 -64.1093      58 -64.1167      59 -64.1817      60 -64.1592
      61 -64.1120      62 -64.1851      63 -68.9420      64 -64.1363      65 -64.2077
      66 -64.6487      67 -64.1072      68 -64.1483      69 -63.8701      70 -64.1062
      71 -64.1744      72 -64.1764      73 -64.1340      74 -64.1376      75 -64.1844
      76 -64.1560      77 -64.1655      78 -64.1169      79 -64.0616      80 -64.0739
      81 -64.4073      82 -64.2541      83 -64.3096      84 -64.1817      85 -64.1791
      86 -64.1980      87 -63.9831      88 -64.1009      89 -64.0999      90 -64.1862
      91 -64.1026      92 -64.1829      93 -64.1339      94 -64.0592      95 -64.1511
      96 -64.1517      97 -64.0271      98 -64.1455      99 -64.4204     100 -63.9861
     101 -64.2008     102 -64.3198     103 -64.0891     104 -64.1839     105 -64.2496
     106 -64.0959     107 -64.1753
 
 
 
 E-fermi :   2.4056     XC(G=0):  -8.7402     alpha+bet :-12.3988

 Fermi energy:         2.4055831372

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4940      1.00000
      2     -58.4786      1.00000
      3     -58.4648      1.00000
      4     -58.4580      1.00000
      5     -58.4536      1.00000
      6     -58.4499      1.00000
      7     -58.4476      1.00000
      8     -58.4406      1.00000
      9     -58.4393      1.00000
     10     -58.4382      1.00000
     11     -58.4337      1.00000
     12     -58.4315      1.00000
     13     -58.4292      1.00000
     14     -58.4211      1.00000
     15     -58.4191      1.00000
     16     -58.4176      1.00000
     17     -58.4129      1.00000
     18     -58.3999      1.00000
     19     -58.3987      1.00000
     20     -58.3967      1.00000
     21     -58.3906      1.00000
     22     -58.3835      1.00000
     23     -58.3713      1.00000
     24     -58.3698      1.00000
     25     -58.3550      1.00000
     26     -58.3316      1.00000
     27     -58.3301      1.00000
     28     -58.1320      1.00000
     29     -58.1041      1.00000
     30     -58.0971      1.00000
     31     -58.0944      1.00000
     32     -58.0673      1.00000
     33     -58.0364      1.00000
     34     -58.0237      1.00000
     35     -58.0107      1.00000
     36     -33.3084      1.00000
     37     -33.2897      1.00000
     38     -33.2774      1.00000
     39     -33.2618      1.00000
     40     -33.2583      1.00000
     41     -33.2503      1.00000
     42     -33.2350      1.00000
     43     -33.2283      1.00000
     44     -33.2119      1.00000
     45     -33.2077      1.00000
     46     -33.2049      1.00000
     47     -33.2027      1.00000
     48     -33.1993      1.00000
     49     -33.1916      1.00000
     50     -33.1843      1.00000
     51     -33.1726      1.00000
     52     -33.1660      1.00000
     53     -33.1566      1.00000
     54     -33.1510      1.00000
     55     -33.1441      1.00000
     56     -33.1342      1.00000
     57     -33.1218      1.00000
     58     -33.1178      1.00000
     59     -33.1146      1.00000
     60     -33.1108      1.00000
     61     -33.1102      1.00000
     62     -33.1007      1.00000
     63     -33.0939      1.00000
     64     -33.0897      1.00000
     65     -33.0860      1.00000
     66     -33.0823      1.00000
     67     -33.0759      1.00000
     68     -33.0734      1.00000
     69     -33.0710      1.00000
     70     -33.0643      1.00000
     71     -33.0624      1.00000
     72     -33.0525      1.00000
     73     -33.0525      1.00000
     74     -33.0487      1.00000
     75     -33.0448      1.00000
     76     -33.0421      1.00000
     77     -33.0386      1.00000
     78     -33.0330      1.00000
     79     -33.0307      1.00000
     80     -33.0278      1.00000
     81     -33.0226      1.00000
     82     -33.0207      1.00000
     83     -33.0173      1.00000
     84     -33.0120      1.00000
     85     -33.0068      1.00000
     86     -33.0004      1.00000
     87     -32.9989      1.00000
     88     -32.9937      1.00000
     89     -32.9906      1.00000
     90     -32.9861      1.00000
     91     -32.9780      1.00000
     92     -32.9739      1.00000
     93     -32.9655      1.00000
     94     -32.9584      1.00000
     95     -32.9558      1.00000
     96     -32.9546      1.00000
     97     -32.9511      1.00000
     98     -32.9412      1.00000
     99     -32.9398      1.00000
    100     -32.9371      1.00000
    101     -32.9345      1.00000
    102     -32.9264      1.00000
    103     -32.9199      1.00000
    104     -32.9178      1.00000
    105     -32.9105      1.00000
    106     -32.9098      1.00000
    107     -32.9046      1.00000
    108     -32.9015      1.00000
    109     -32.8931      1.00000
    110     -32.8872      1.00000
    111     -32.8822      1.00000
    112     -32.8769      1.00000
    113     -32.8722      1.00000
    114     -32.8686      1.00000
    115     -32.8637      1.00000
    116     -32.8615      1.00000
    117     -32.8550      1.00000
    118     -32.8514      1.00000
    119     -32.8408      1.00000
    120     -32.8296      1.00000
    121     -32.7838      1.00000
    122     -32.7712      1.00000
    123     -32.7536      1.00000
    124     -32.7502      1.00000
    125     -32.7120      1.00000
    126     -32.7071      1.00000
    127     -32.6999      1.00000
    128     -32.6986      1.00000
    129     -32.6922      1.00000
    130     -32.6795      1.00000
    131     -32.6760      1.00000
    132     -32.6651      1.00000
    133     -32.6629      1.00000
    134     -32.6363      1.00000
    135     -32.6273      1.00000
    136     -32.6195      1.00000
    137     -32.6155      1.00000
    138     -32.5910      1.00000
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    560      10.0141      0.00000
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    566      10.2031      0.00000
    567      10.2271      0.00000
    568      10.2344      0.00000
 Fermi energy:         2.4055831372

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4940      1.00000
      2     -58.4787      1.00000
      3     -58.4648      1.00000
      4     -58.4582      1.00000
      5     -58.4535      1.00000
      6     -58.4498      1.00000
      7     -58.4476      1.00000
      8     -58.4406      1.00000
      9     -58.4393      1.00000
     10     -58.4382      1.00000
     11     -58.4337      1.00000
     12     -58.4315      1.00000
     13     -58.4291      1.00000
     14     -58.4211      1.00000
     15     -58.4191      1.00000
     16     -58.4175      1.00000
     17     -58.4129      1.00000
     18     -58.4003      1.00000
     19     -58.3987      1.00000
     20     -58.3969      1.00000
     21     -58.3901      1.00000
     22     -58.3835      1.00000
     23     -58.3713      1.00000
     24     -58.3699      1.00000
     25     -58.3550      1.00000
     26     -58.3317      1.00000
     27     -58.3300      1.00000
     28     -58.1314      1.00000
     29     -58.1051      1.00000
     30     -58.0956      1.00000
     31     -58.0954      1.00000
     32     -58.0687      1.00000
     33     -58.0344      1.00000
     34     -58.0222      1.00000
     35     -58.0131      1.00000
     36     -33.3084      1.00000
     37     -33.2898      1.00000
     38     -33.2774      1.00000
     39     -33.2618      1.00000
     40     -33.2583      1.00000
     41     -33.2503      1.00000
     42     -33.2350      1.00000
     43     -33.2283      1.00000
     44     -33.2119      1.00000
     45     -33.2077      1.00000
     46     -33.2049      1.00000
     47     -33.2027      1.00000
     48     -33.1993      1.00000
     49     -33.1916      1.00000
     50     -33.1843      1.00000
     51     -33.1726      1.00000
     52     -33.1661      1.00000
     53     -33.1566      1.00000
     54     -33.1510      1.00000
     55     -33.1441      1.00000
     56     -33.1342      1.00000
     57     -33.1219      1.00000
     58     -33.1178      1.00000
     59     -33.1146      1.00000
     60     -33.1109      1.00000
     61     -33.1101      1.00000
     62     -33.1006      1.00000
     63     -33.0939      1.00000
     64     -33.0897      1.00000
     65     -33.0860      1.00000
     66     -33.0824      1.00000
     67     -33.0759      1.00000
     68     -33.0734      1.00000
     69     -33.0710      1.00000
     70     -33.0644      1.00000
     71     -33.0625      1.00000
     72     -33.0525      1.00000
     73     -33.0525      1.00000
     74     -33.0487      1.00000
     75     -33.0449      1.00000
     76     -33.0421      1.00000
     77     -33.0386      1.00000
     78     -33.0329      1.00000
     79     -33.0307      1.00000
     80     -33.0278      1.00000
     81     -33.0226      1.00000
     82     -33.0207      1.00000
     83     -33.0172      1.00000
     84     -33.0120      1.00000
     85     -33.0068      1.00000
     86     -33.0004      1.00000
     87     -32.9989      1.00000
     88     -32.9936      1.00000
     89     -32.9907      1.00000
     90     -32.9863      1.00000
     91     -32.9780      1.00000
     92     -32.9738      1.00000
     93     -32.9655      1.00000
     94     -32.9585      1.00000
     95     -32.9558      1.00000
     96     -32.9546      1.00000
     97     -32.9511      1.00000
     98     -32.9412      1.00000
     99     -32.9398      1.00000
    100     -32.9371      1.00000
    101     -32.9345      1.00000
    102     -32.9264      1.00000
    103     -32.9199      1.00000
    104     -32.9178      1.00000
    105     -32.9105      1.00000
    106     -32.9098      1.00000
    107     -32.9044      1.00000
    108     -32.9016      1.00000
    109     -32.8931      1.00000
    110     -32.8867      1.00000
    111     -32.8822      1.00000
    112     -32.8770      1.00000
    113     -32.8728      1.00000
    114     -32.8677      1.00000
    115     -32.8636      1.00000
    116     -32.8619      1.00000
    117     -32.8554      1.00000
    118     -32.8515      1.00000
    119     -32.8409      1.00000
    120     -32.8296      1.00000
    121     -32.7847      1.00000
    122     -32.7716      1.00000
    123     -32.7535      1.00000
    124     -32.7491      1.00000
    125     -32.7123      1.00000
    126     -32.7068      1.00000
    127     -32.7004      1.00000
    128     -32.6978      1.00000
    129     -32.6925      1.00000
    130     -32.6799      1.00000
    131     -32.6757      1.00000
    132     -32.6654      1.00000
    133     -32.6630      1.00000
    134     -32.6362      1.00000
    135     -32.6271      1.00000
    136     -32.6198      1.00000
    137     -32.6150      1.00000
    138     -32.5919      1.00000
    139     -32.5689      1.00000
    140     -32.5585      1.00000
    141     -26.6780      1.00000
    142     -17.1682      1.00000
    143     -16.8088      1.00000
    144     -16.7979      1.00000
    145     -16.7682      1.00000
    146     -16.7044      1.00000
    147     -16.5835      1.00000
    148     -16.5720      1.00000
    149     -16.5239      1.00000
    150     -16.5014      1.00000
    151     -16.4627      1.00000
    152     -16.4272      1.00000
    153     -16.2820      1.00000
    154     -16.2379      1.00000
    155     -16.2227      1.00000
    156     -16.1223      1.00000
    157     -16.0933      1.00000
    158     -16.0470      1.00000
    159     -15.9821      1.00000
    160     -15.9672      1.00000
    161     -15.9609      1.00000
    162     -15.9521      1.00000
    163     -15.9510      1.00000
    164     -15.9401      1.00000
    165     -15.9133      1.00000
    166     -15.9080      1.00000
    167     -15.9001      1.00000
    168     -15.8842      1.00000
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    181     -15.6572      1.00000
    182     -15.6452      1.00000
    183     -15.6438      1.00000
    184     -15.6349      1.00000
    185     -15.6295      1.00000
    186     -15.6102      1.00000
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    207     -15.3108      1.00000
    208     -15.1597      1.00000
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    210     -15.0570      1.00000
    211     -15.0325      1.00000
    212     -13.2761      1.00000
    213      -6.5216      1.00000
    214      -6.1405      1.00000
    215      -4.3432      1.00000
    216      -3.0461      1.00000
    217      -3.0159      1.00000
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    219      -2.9806      1.00000
    220      -2.9742      1.00000
    221      -2.9712      1.00000
    222      -2.9644      1.00000
    223      -2.9614      1.00000
    224      -2.9276      1.00000
    225      -2.9050      1.00000
    226      -2.8993      1.00000
    227      -2.8910      1.00000
    228      -2.8533      1.00000
    229      -2.8495      1.00000
    230      -2.8415      1.00000
    231      -2.8059      1.00000
    232      -2.7737      1.00000
    233      -2.7462      1.00000
    234      -2.7340      1.00000
    235      -2.6390      1.00000
    236      -2.5106      1.00000
    237      -2.4976      1.00000
    238      -2.4223      1.00000
    239      -2.3719      1.00000
    240      -2.3692      1.00000
    241      -2.3271      1.00000
    242      -2.3201      1.00000
    243      -2.2656      1.00000
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    248      -1.9861      1.00000
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    261      -1.8317      1.00000
    262      -1.8159      1.00000
    263      -1.7956      1.00000
    264      -1.7811      1.00000
    265      -1.7649      1.00000
    266      -1.7494      1.00000
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    269      -1.6983      1.00000
    270      -1.6658      1.00000
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    272      -1.6423      1.00000
    273      -1.6306      1.00000
    274      -1.6067      1.00000
    275      -1.5950      1.00000
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    279      -1.4338      1.00000
    280      -1.4193      1.00000
    281      -1.4039      1.00000
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    283      -1.3565      1.00000
    284      -1.3245      1.00000
    285      -1.2969      1.00000
    286      -1.2918      1.00000
    287      -1.2641      1.00000
    288      -1.2578      1.00000
    289      -1.2361      1.00000
    290      -1.2261      1.00000
    291      -1.2104      1.00000
    292      -1.2093      1.00000
    293      -1.1826      1.00000
    294      -1.1710      1.00000
    295      -1.1571      1.00000
    296      -1.1510      1.00000
    297      -1.1320      1.00000
    298      -1.1271      1.00000
    299      -1.1151      1.00000
    300      -1.1035      1.00000
    301      -1.0903      1.00000
    302      -1.0809      1.00000
    303      -1.0668      1.00000
    304      -1.0528      1.00000
    305      -1.0408      1.00000
    306      -1.0201      1.00000
    307      -1.0162      1.00000
    308      -0.9945      1.00000
    309      -0.9812      1.00000
    310      -0.9608      1.00000
    311      -0.9553      1.00000
    312      -0.9488      1.00000
    313      -0.9474      1.00000
    314      -0.9194      1.00000
    315      -0.9024      1.00000
    316      -0.8916      1.00000
    317      -0.8475      1.00000
    318      -0.8207      1.00000
    319      -0.7968      1.00000
    320      -0.7586      1.00000
    321      -0.7122      1.00000
    322      -0.7049      1.00000
    323      -0.6266      1.00000
    324      -0.5877      1.00000
    325      -0.5483      1.00000
    326      -0.5228      1.00000
    327      -0.4907      1.00000
    328      -0.3381      1.00000
    329      -0.2774      1.00000
    330      -0.2342      1.00000
    331      -0.2155      1.00000
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    333      -0.1686      1.00000
    334      -0.1364      1.00000
    335      -0.1244      1.00000
    336      -0.1055      1.00000
    337      -0.1006      1.00000
    338      -0.0911      1.00000
    339      -0.0725      1.00000
    340      -0.0488      1.00000
    341      -0.0439      1.00000
    342      -0.0349      1.00000
    343      -0.0246      1.00000
    344      -0.0199      1.00000
    345       0.0553      1.00000
    346       0.0615      1.00000
    347       0.1081      1.00000
    348       0.1476      1.00000
    349       0.1672      1.00000
    350       0.2904      1.00000
    351       0.3358      1.00000
    352       0.3545      1.00000
    353       0.3840      1.00000
    354       0.3986      1.00000
    355       0.4153      1.00000
    356       0.4450      1.00000
    357       0.4661      1.00000
    358       0.4879      1.00000
    359       0.4953      1.00000
    360       0.5280      1.00000
    361       0.5538      1.00000
    362       0.5632      1.00000
    363       0.5998      1.00000
    364       0.6241      1.00000
    365       0.6467      1.00000
    366       0.6684      1.00000
    367       0.6906      1.00000
    368       0.7176      1.00000
    369       0.7244      1.00000
    370       0.7488      1.00000
    371       0.7789      1.00000
    372       0.8018      1.00000
    373       0.8281      1.00000
    374       0.8468      1.00000
    375       0.9220      1.00000
    376       0.9399      1.00000
    377       0.9841      1.00000
    378       1.0378      1.00000
    379       1.0674      1.00000
    380       1.0809      1.00000
    381       1.0847      1.00000
    382       1.1320      1.00000
    383       1.1625      1.00000
    384       1.1841      1.00000
    385       1.1923      1.00000
    386       1.2179      1.00000
    387       1.2406      1.00000
    388       1.2570      1.00000
    389       1.2950      1.00000
    390       1.2989      1.00000
    391       1.3132      1.00000
    392       1.3222      1.00000
    393       1.3687      1.00000
    394       1.3690      1.00000
    395       1.3728      1.00000
    396       1.3853      1.00000
    397       1.3930      1.00000
    398       1.3977      1.00000
    399       1.4175      1.00000
    400       1.4208      1.00000
    401       1.4361      1.00000
    402       1.4464      1.00000
    403       1.4502      1.00000
    404       1.4872      1.00000
    405       1.5089      1.00000
    406       1.5466      1.00000
    407       1.5664      1.00000
    408       1.5913      1.00000
    409       1.6208      1.00000
    410       1.6495      1.00000
    411       1.6654      1.00000
    412       1.6796      1.00000
    413       1.7760      1.00000
    414       1.8612      1.00000
    415       1.9076      1.00000
    416       1.9418      1.00000
    417       1.9562      1.00000
    418       1.9733      1.00000
    419       1.9765      1.00000
    420       1.9876      1.00000
    421       2.0060      1.00000
    422       2.0225      1.00000
    423       2.0807      1.00000
    424       2.1259      1.00000
    425       2.1376      1.00000
    426       2.1556      1.00000
    427       5.0521      0.00000
    428       6.0220      0.00000
    429       6.3625      0.00000
    430       6.4610      0.00000
    431       6.7501      0.00000
    432       6.8944      0.00000
    433       6.9083      0.00000
    434       6.9241      0.00000
    435       6.9472      0.00000
    436       6.9561      0.00000
    437       6.9649      0.00000
    438       6.9763      0.00000
    439       6.9963      0.00000
    440       7.0593      0.00000
    441       7.0877      0.00000
    442       7.0926      0.00000
    443       7.0979      0.00000
    444       7.1082      0.00000
    445       7.1175      0.00000
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    447       7.1422      0.00000
    448       7.1519      0.00000
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    450       7.1732      0.00000
    451       7.1911      0.00000
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    453       7.2125      0.00000
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    458       7.2778      0.00000
    459       7.2927      0.00000
    460       7.3066      0.00000
    461       7.3289      0.00000
    462       7.3522      0.00000
    463       7.3616      0.00000
    464       7.3870      0.00000
    465       7.4004      0.00000
    466       7.4210      0.00000
    467       7.4384      0.00000
    468       7.4416      0.00000
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    470       7.4719      0.00000
    471       7.4879      0.00000
    472       7.5097      0.00000
    473       7.5123      0.00000
    474       7.5409      0.00000
    475       7.5521      0.00000
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    477       7.5805      0.00000
    478       7.5981      0.00000
    479       7.6051      0.00000
    480       7.6121      0.00000
    481       7.6281      0.00000
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    494       7.9115      0.00000
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    520       8.5031      0.00000
    521       8.5788      0.00000
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    529       8.8884      0.00000
    530       8.9101      0.00000
    531       8.9549      0.00000
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    536       9.1176      0.00000
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    538       9.1962      0.00000
    539       9.2002      0.00000
    540       9.2311      0.00000
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    555       9.9073      0.00000
    556       9.9225      0.00000
    557       9.9356      0.00000
    558       9.9623      0.00000
    559       9.9885      0.00000
    560      10.0154      0.00000
    561      10.0532      0.00000
    562      10.0669      0.00000
    563      10.1020      0.00000
    564      10.1467      0.00000
    565      10.1708      0.00000
    566      10.2025      0.00000
    567      10.2249      0.00000
    568      10.2394      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.835 -19.140   0.021   0.010  -0.000  -0.028  -0.010   0.001
-19.140   7.112   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.110   0.041  -0.004   7.512  -0.030   0.003
  0.010   0.004   0.041 -23.160  -0.002  -0.030   7.548   0.001
 -0.000  -0.000  -0.004  -0.002 -23.162   0.003   0.001   7.550
 -0.028   0.002   7.512  -0.030   0.003   6.411   0.013  -0.001
 -0.010   0.001  -0.030   7.548   0.001   0.013   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.550  -0.001  -0.001   6.389
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.004   0.001   0.015  -0.004  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.836 -19.139   0.022   0.010  -0.000  -0.028  -0.010   0.001
-19.139   7.111   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.109   0.042  -0.004   7.511  -0.030   0.003
  0.010   0.004   0.042 -23.159  -0.002  -0.030   7.547   0.001
 -0.000  -0.000  -0.004  -0.002 -23.161   0.003   0.001   7.549
 -0.028   0.002   7.511  -0.030   0.003   6.411   0.013  -0.001
 -0.010   0.001  -0.030   7.547   0.001   0.013   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.549  -0.001  -0.001   6.390
 -0.002  -0.001  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.003   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.023   0.005   0.000
 -0.002  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.004   0.001   0.015  -0.004  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.050  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000  -0.000  -0.002   0.038  -0.015  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.563  -0.005  -0.001   0.000  -0.120  -0.015   0.004  -0.035   0.514  -0.293   0.006  -0.321   0.023  -0.320   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.004  -0.082   0.043   0.002   0.094  -0.004   0.072  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.016  -0.001   0.063  -0.002  -0.002  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.120  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.024  -0.458   0.210   0.009   0.457  -0.015   0.293  -0.130
 -0.000  -0.015   0.003  -0.081  -0.000   0.024   0.192   0.000   0.009  -0.043   0.047  -0.003   0.303  -0.006   0.025  -0.028
 -0.000   0.004  -0.000  -0.000  -0.082  -0.002   0.000   0.207   0.045   0.011  -0.011   0.313  -0.005  -0.035  -0.006   0.007
 -0.002  -0.035   0.004   0.002   0.021   0.024   0.009   0.045   3.160  -0.053   0.061   0.591   0.183  -1.885   0.031  -0.043
  0.038   0.514  -0.082   0.000   0.002  -0.458  -0.043   0.011  -0.053   4.306  -0.671  -0.039  -1.354   0.031  -2.679   0.422
 -0.015  -0.293   0.043   0.016  -0.002   0.210   0.047  -0.011   0.061  -0.671   8.507   0.048   0.535  -0.043   0.419  -5.540
 -0.000   0.006   0.002  -0.001   0.048   0.009  -0.003   0.313   0.591  -0.039   0.048   3.258   0.039  -0.376   0.023  -0.033
 -0.032  -0.321   0.094   0.063  -0.002   0.457   0.303  -0.005   0.183  -1.354   0.535   0.039  10.418  -0.125   0.881  -0.370
  0.002   0.023  -0.004  -0.002  -0.019  -0.015  -0.006  -0.035  -1.885   0.031  -0.043  -0.376  -0.125   1.129  -0.019   0.030
 -0.034  -0.320   0.072  -0.002  -0.002   0.293   0.025  -0.006   0.031  -2.679   0.419   0.023   0.881  -0.019   1.694  -0.276
  0.014   0.192  -0.036  -0.014   0.002  -0.130  -0.028   0.007  -0.043   0.422  -5.540  -0.033  -0.370   0.030  -0.276   3.650
  0.000  -0.005  -0.001   0.001  -0.045  -0.006   0.002  -0.208  -0.378   0.023  -0.033  -2.069  -0.025   0.243  -0.014   0.023
  0.028   0.202  -0.080  -0.055   0.001  -0.290  -0.209   0.003  -0.125   0.878  -0.371  -0.026  -6.904   0.087  -0.590   0.262
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.696  10.244
    2        2.255   6.327   1.792  10.375
    3        2.255   6.328   1.790  10.373
    4        2.229   6.320   1.615  10.164
    5        2.230   6.320   1.617  10.166
    6        2.232   6.316   1.696  10.243
    7        2.230   6.320   1.619  10.169
    8        2.230   6.320   1.616  10.165
    9        2.251   6.326   1.770  10.347
   10        2.236   6.317   1.676  10.229
   11        2.231   6.303   1.675  10.208
   12        2.230   6.321   1.628  10.180
   13        2.232   6.325   1.625  10.182
   14        2.230   6.320   1.620  10.170
   15        2.228   6.315   1.623  10.167
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.166
   18        2.235   6.336   1.658  10.229
   19        2.233   6.327   1.648  10.208
   20        2.233   6.326   1.632  10.192
   21        2.234   6.328   1.634  10.196
   22        2.228   6.315   1.618  10.160
   23        2.228   6.314   1.614  10.156
   24        2.234   6.328   1.650  10.212
   25        2.229   6.317   1.610  10.155
   26        2.228   6.314   1.617  10.159
   27        2.253   6.329   1.777  10.359
   28        2.229   6.316   1.624  10.168
   29        2.230   6.321   1.627  10.178
   30        2.232   6.302   1.683  10.217
   31        2.230   6.318   1.619  10.167
   32        2.229   6.319   1.619  10.167
   33        2.235   6.315   1.674  10.224
   34        2.229   6.318   1.616  10.163
   35        2.231   6.323   1.624  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.529   0.000   5.109
   38        1.576   3.530   0.000   5.106
   39        1.576   3.554   0.000   5.129
   40        1.576   3.552   0.000   5.128
   41        1.577   3.554   0.000   5.130
   42        1.575   3.550   0.000   5.125
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.354   0.000   4.973
   46        1.596   3.497   0.000   5.094
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.553   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.123
   55        1.575   3.551   0.000   5.126
   56        1.576   3.553   0.000   5.129
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.529   0.000   5.110
   61        1.576   3.549   0.000   5.125
   62        1.576   3.552   0.000   5.128
   63        1.620   3.344   0.000   4.965
   64        1.576   3.553   0.000   5.129
   65        1.575   3.550   0.000   5.125
   66        1.583   3.564   0.000   5.146
   67        1.576   3.547   0.000   5.123
   68        1.576   3.549   0.000   5.125
   69        1.596   3.496   0.000   5.092
   70        1.576   3.554   0.000   5.130
   71        1.574   3.550   0.000   5.125
   72        1.577   3.550   0.000   5.127
   73        1.577   3.557   0.000   5.134
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.550   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.577   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.550   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.548   0.000   5.126
   88        1.576   3.550   0.000   5.127
   89        1.577   3.551   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.577   3.554   0.000   5.130
   92        1.575   3.547   0.000   5.122
   93        1.576   3.552   0.000   5.128
   94        1.576   3.546   0.000   5.122
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.125
  102        1.578   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.130
  104        1.576   3.552   0.000   5.128
  105        1.578   3.563   0.000   5.141
  106        1.576   3.550   0.000   5.126
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.836 476.318  57.836 725.990



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000   0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.012   0.000  -0.012
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.001   0.002
 
    CHARGE:  cpu time    0.1188: real time    0.1188
    FORLOC:  cpu time    0.0334: real time    0.0334
    FORHF :  cpu time  116.6600: real time  120.3565
    FORNL :  cpu time    0.8079: real time    0.8562
    STRESS:  cpu time    2.5198: real time    2.6648
    FORCOR:  cpu time    0.3410: real time    0.9116
    FORHAR:  cpu time    0.0432: real time    0.0440
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21497.12487-21468.70508-14947.04160   210.51089   293.23266   285.01368
  Hartree  7273.03868  7285.42531 11530.92319    88.41346   181.70132   179.37970
  E(xc)   -3311.18155 -3311.12115 -3309.98837     0.37353     0.21828     0.19696
  Local     -59.28078   -97.73252-10812.94280  -275.53397  -465.94179  -456.30059
  n-local -1039.64442 -1039.82799 -1036.97501    -2.50959    -2.13511    -2.09935
  augment  2306.14381  2305.96036  2302.19134    -1.29929     0.03959     0.06006
  Kinetic 15838.15172 15835.64396 15791.02663   -19.04698    -5.69976    -4.40522
  Fock    -2681.56137 -2681.45102 -2681.61919    -0.67518    -0.89616    -0.82542
  -------------------------------------------------------------------------------------
  Total      -2.21555    -2.56490     4.81741     0.23288     0.51903     1.01983
  in kB      -2.89104    -3.34690     6.28619     0.30388     0.67728     1.33077
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.945E+01 0.877E+02 -.967E+01   0.951E+01 -.886E+02 0.994E+01   0.949E-01 -.269E+01 -.598E+00   -.695E-02 0.677E-02 -.171E-02
   0.158E+02 -.191E+03 0.112E+02   -.159E+02 0.189E+03 -.126E+02   -.747E-01 -.202E+01 -.161E+01   -.591E-02 -.134E-01 -.438E-02
   0.187E+03 -.127E+02 -.194E+02   -.185E+03 0.129E+02 0.210E+02   0.188E+01 0.151E+00 0.159E+01   -.889E-02 0.831E-02 0.575E-04
   0.266E+02 0.536E+02 -.500E+00   -.267E+02 -.537E+02 0.499E+00   0.504E-01 0.588E-01 0.110E+00   -.809E-02 0.104E-01 0.195E-02
   0.427E+02 -.473E+02 0.298E+00   -.424E+02 0.471E+02 -.294E+00   0.288E+00 -.203E+00 0.507E-01   -.532E-02 -.986E-02 0.332E-04
   -.874E+02 0.912E+01 0.259E+01   0.883E+02 -.916E+01 -.304E+01   0.263E+01 -.617E-01 0.483E+00   0.112E-01 0.983E-02 0.352E-02
   -.148E+02 0.155E+02 -.101E+01   0.150E+02 -.158E+02 0.968E+00   0.345E+00 -.294E+00 -.234E-02   0.188E-01 0.633E-02 0.412E-02
   -.531E+02 -.336E+02 -.163E+01   0.529E+02 0.337E+02 0.160E+01   0.801E-01 -.355E-01 -.559E-01   0.173E-01 -.168E-01 0.845E-04
   0.141E+02 0.692E+01 -.293E+03   -.145E+02 -.609E+01 0.290E+03   -.376E+00 0.148E+01 -.155E+01   -.419E-02 -.363E-02 0.258E-02
   -.157E+01 0.807E+02 -.152E+03   0.144E+01 -.827E+02 0.153E+03   -.137E+00 -.168E+01 0.113E+01   -.101E-01 0.160E-01 -.578E-02
   0.176E+01 -.105E+03 -.397E+02   -.199E+01 0.102E+03 0.387E+02   -.867E-01 -.235E+01 -.995E-01   -.213E-02 -.922E-02 0.235E-02
   0.439E+02 -.352E+02 -.468E+02   -.439E+02 0.352E+02 0.471E+02   -.115E+00 -.450E-01 0.768E-01   -.884E-02 -.302E-02 -.548E-02
   0.385E+02 0.292E+02 -.620E+02   -.387E+02 -.294E+02 0.617E+02   -.146E+00 -.166E+00 -.416E+00   -.132E-01 0.126E-01 -.647E-02
   0.255E+02 0.481E+01 -.176E+02   -.253E+02 -.477E+01 0.175E+02   0.276E+00 -.129E+00 -.212E-02   -.917E-02 -.784E-02 -.384E-02
   -.441E+02 -.236E+02 -.326E+02   0.440E+02 0.237E+02 0.331E+02   -.325E-01 0.350E-01 0.339E+00   0.623E-02 -.591E-02 -.769E-04
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 -----------------------------------------------------------------------------------------------
   0.290E+02 -.279E+02 -.157E+01   -.265E-12 0.320E-13 0.426E-13   -.114E+02 0.115E+02 0.443E+00   -.118E-02 -.179E-01 0.473E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02522      5.49247      2.36907         0.004899     -0.030459      0.025394
      0.01335      9.20056      2.42502         0.036336     -0.009363      0.034143
      4.01878      1.90417      2.34259         0.060057      0.020750      0.059014
      3.79599      5.66331      2.39069         0.016940     -0.063700      0.001111
      3.80365      9.44692      2.38968         0.055063     -0.024926      0.003390
      7.72883      1.89517      2.40029         0.068710     -0.020626     -0.009854
      7.59137      5.65135      2.39373        -0.054488     -0.004424     -0.022451
      7.58996      9.44913      2.39255        -0.126422      0.018880     -0.032615
     11.27500      0.04035      9.31525         0.029640      0.086231     -0.057702
     11.28946      3.60274      0.05450         0.032796     -0.059326      0.035057
      0.00470      7.46879     -0.01499        -0.047800      0.020166     -0.014248
      3.77442     -0.00089     -0.01599        -0.016385      0.027798      0.048850
      3.75463      3.77766      9.55733         0.027928     -0.014977      0.029064
      3.80617      7.55332      0.01125         0.000007      0.028027     -0.008868
      7.52369      0.01182      0.00490         0.006455      0.025229      0.014036
      7.55514      3.77872     -0.00536        -0.034955     -0.029278      0.041633
      7.56816      7.56242      0.01926        -0.007308     -0.059066     -0.021605
      1.95282     11.25479      7.17117        -0.013447      0.015367     -0.013214
      1.83224      3.87621      7.24568         0.034374     -0.014359      0.033288
      1.90970      7.55591      7.21680        -0.004673      0.075442     -0.025244
      5.65514      0.01153      7.13701         0.029336      0.028224      0.051346
      5.64766      3.80181      7.19344        -0.070367     -0.042036      0.045282
      5.68516      7.55671      7.18106        -0.017366     -0.013558      0.038388
      9.33748      0.06230      7.11338         0.008413     -0.026069     -0.033158
      9.43019      3.78583      7.17766         0.051801     -0.065566      0.062536
      9.43671      7.56835      7.17155         0.005408      0.072421     -0.031030
      1.86010      1.93224      5.04259         0.010429      0.041107     -0.072610
      1.91198      5.68494      4.76660         0.013289     -0.015751      0.023585
      1.91403      9.42822      4.77770         0.012793      0.082077      0.036262
      5.77329      1.91545      4.78740        -0.075106      0.014197      0.020019
      5.68891      5.66748      4.77307        -0.045061     -0.004035     -0.064739
      5.68600      9.43222      4.77329        -0.020308     -0.002111     -0.060780
      9.62899      1.92387      4.72019         0.042101     -0.078580     -0.112326
      9.47573      5.65998      4.78780        -0.001025      0.059213     -0.035988
      9.46109      9.45944      4.80453         0.010326     -0.004614      0.026222
     11.27351      1.80249      0.08311         0.028877     -0.006384      0.028732
      0.00181      5.71308      0.35376        -0.020526     -0.000077     -0.015288
      0.00235      9.65895      0.64415        -0.024994     -0.056413     -0.010612
      3.78938      1.88962      0.36034        -0.001683     -0.010008     -0.004280
      3.78263      5.67599      0.42034         0.016541      0.040054     -0.058440
      3.81786      9.44961      0.41753         0.007829     -0.053960      0.001217
      7.60293      1.89494      0.40524        -0.029992     -0.031911     -0.004066
      7.57088      5.67768      0.41798        -0.015212      0.047899      0.015576
      7.53984      9.44378      0.41806        -0.021222      0.033280     -0.014627
      0.52751      0.52620      2.26717        -0.233452     -0.200311      0.000571
      0.06021      3.78740      1.89103        -0.006743      0.006425      0.060817
      0.00869      7.49900      1.99650        -0.004678     -0.006047      0.030417
      3.73742      0.02622      1.96424         0.011712     -0.008296     -0.028345
      3.71279      3.75937      1.97042         0.018010      0.040899      0.034997
      3.78477      7.56540      1.99028        -0.025224     -0.057620      0.002049
      7.54260      0.00998      1.96593         0.038302     -0.026269     -0.006676
      7.59641      3.78029      1.98321        -0.037491      0.013038      0.000051
      7.59200      7.56509      2.00006        -0.010559     -0.013718     -0.031956
      0.10806      1.91942      4.66331        -0.051008      0.042097     -0.016501
      0.02714      5.60130      4.37280        -0.048404      0.075948     -0.012024
      0.02134      9.42280      4.41329         0.008256      0.032264     -0.019235
      3.54257      1.90669      4.11505         0.059626      0.029936      0.008929
      3.79160      5.69523      4.36012         0.015128     -0.003560      0.037296
      3.79516      9.40174      4.35570        -0.044285      0.002438      0.051868
      7.52049      1.91227      4.43054         0.010606      0.008224     -0.004644
      7.55905      5.67382      4.37091         0.044680     -0.043588      0.034094
      7.56367      9.42563      4.36350         0.013602      0.016052     -0.005239
      1.34053      1.39131      2.43872         0.224810      0.212771      0.046344
      1.91018      5.66642      2.80358        -0.048247      0.015549      0.070921
      1.88867      9.47342      2.81127        -0.001068      0.020813     -0.004786
      5.72237      1.91533      2.78318         0.072051     -0.035954      0.017281
      5.67677      5.63456      2.78942        -0.004194      0.040230      0.015777
      5.67779      9.47040      2.79171         0.001933      0.004076     -0.006463
      9.43530      1.82866      2.88272        -0.052726      0.026621     -0.007766
      9.45599      5.64351      2.80301         0.044161      0.012011      0.005824
      9.47915      9.52758      2.79909        -0.052893     -0.017903      0.025038
      1.95642     -0.01523      5.22354        -0.044539     -0.008938      0.046617
      1.95769      3.82726      5.26928        -0.018562      0.013935     -0.037270
      1.89859      7.55261      5.20511         0.001136     -0.043415      0.017513
      5.60254      0.01623      5.16807         0.012380      0.019740     -0.028910
      5.59968      3.78364      5.18749         0.009107      0.016669     -0.021371
      5.66597      7.55117      5.19988         0.025819      0.044506     -0.026175
      9.42687      0.02142      5.17339         0.019924     -0.014079      0.013008
      9.42369      3.78305      5.19461         0.006719      0.066752      0.044585
      9.46321      7.55528      5.18938        -0.003622     -0.057340     -0.048898
      1.93442      1.89709      6.86742         0.054603     -0.033405      0.058590
      1.89251      5.71015      6.81006        -0.003045     -0.059551     -0.005033
      1.93090      9.41741      6.77800        -0.023699      0.014039     -0.006669
      5.64155      1.90461      6.74657         0.005046     -0.002026     -0.024654
      5.68049      5.67056      6.76287         0.033832      0.004292      0.002208
      5.70349      9.44347      6.74616        -0.027135     -0.083194      0.036552
      9.43434      1.89924      6.80836        -0.020116      0.095295     -0.021583
      9.44963      5.68038      6.75901        -0.028691     -0.016072      0.048281
      9.39702      9.44105      6.74331         0.012359     -0.009163      0.011690
      1.90902     -0.04138      9.12089        -0.041877      0.007371      0.009979
      1.87454      3.79486      9.18667        -0.011425     -0.000322     -0.011713
      1.89645      7.62773      9.18488         0.001384     -0.014916     -0.010144
      5.66178      0.01060      9.14039         0.035030      0.020597      0.029041
      5.66368      3.79529      9.18029         0.045213     -0.030729     -0.026314
      5.67665      7.56633      9.17244         0.092332     -0.008440      0.009308
      9.38818     11.26931      9.09653         0.012302     -0.001132      0.006129
      9.43113      3.81459      9.16401        -0.020214     -0.023116     -0.098129
      9.45167      7.63669      9.17679         0.043767     -0.027550      0.002643
     -0.00448     11.26720      7.48844         0.028008     -0.044788      0.000886
     -0.00308      3.80126      7.55228        -0.050158      0.005052     -0.025061
      0.01065      7.58184      7.60511        -0.040551     -0.027572      0.071293
      3.79713     11.29384      7.56690        -0.015232      0.019433      0.010628
      3.77683      3.81098      7.62004         0.025863      0.025726     -0.074187
      3.80092      7.55048      7.61538        -0.049706     -0.015346     -0.075218
      7.51134      0.03277      7.54997         0.025202     -0.010282     -0.015389
      7.53489      3.78138      7.60021         0.074548      0.004106     -0.056728
      7.56556      7.53447      7.61114        -0.069915     -0.007050     -0.054544
 -----------------------------------------------------------------------------------
    total drift:                                0.014567      0.032909     -0.124251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.25805408 eV

  energy  without entropy=    -1176.25805408  energy(sigma->0) =    -1176.25805408
 
 d Force = 0.3261568E-02[-0.111E-03, 0.663E-02]  d Energy = 0.3279073E-02-0.175E-04
 d Force = 0.1344306E+01[ 0.132E+01, 0.137E+01]  d Ewald  = 0.1344286E+01 0.196E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7769: real time    2.7878


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0375: real time    1.2691
    FEWALD:  cpu time    0.0032: real time    0.0032

 real space projection operators:
  total allocation   :      26272.39 KBytes
  max/ min on nodes  :       2199.38       2183.05

    ORTHCH:  cpu time    0.3538: real time    0.3546
     LOOP+:  cpu time  492.0841: real time  505.5672


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.9837
    SETDIJ:  cpu time    2.4275: real time    2.4328
     EDDAV:  cpu time   58.9654: real time   60.5086
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8310: real time   64.0468

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2669191E-01  (-0.1670951E+00)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9764603 magnetization       0.0005327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57916.55489836
  -Hartree energ DENC   =    -26086.00268065
  -exchange      EXHF   =      2658.06220087
  -V(xc)+E(xc)   XCENC  =      3214.46461685
  PAW double counting   =    104497.36353866  -103536.76420417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.61706325
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.23136717 eV

  energy without entropy =    -1176.23136717  energy(sigma->0) =    -1176.23136717
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3193
    SETDIJ:  cpu time    2.4314: real time    2.4323
     EDDAV:  cpu time   57.9322: real time   58.5187
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1215: real time    0.1218
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.8067: real time   61.3949

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3072440E-01  (-0.1453509E-01)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9759150 magnetization       0.0004474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57916.55489836
  -Hartree energ DENC   =    -26085.76559752
  -exchange      EXHF   =      2658.00821631
  -V(xc)+E(xc)   XCENC  =      3214.44983021
  PAW double counting   =    104494.40634825  -103533.81709226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80602109
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26209158 eV

  energy without entropy =    -1176.26209158  energy(sigma->0) =    -1176.26209158
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3204
    SETDIJ:  cpu time    2.4511: real time    2.4752
     EDDAV:  cpu time   58.1197: real time   59.6994
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1269: real time    0.1279
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.0195: real time   62.6254

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.1891948E-02  (-0.1310969E-02)
 number of electron     851.9999998 magnetization       0.0000001
 augmentation part      163.9774778 magnetization       0.0005116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57916.55489836
  -Hartree energ DENC   =    -26085.56232779
  -exchange      EXHF   =      2658.02406522
  -V(xc)+E(xc)   XCENC  =      3214.44476492
  PAW double counting   =    104491.50744345  -103530.92545923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.01469461
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26398353 eV

  energy without entropy =    -1176.26398353  energy(sigma->0) =    -1176.26398353
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3209: real time    0.3225
    SETDIJ:  cpu time    2.4246: real time    2.4319
     EDDAV:  cpu time   60.2595: real time   60.8916
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1900: real time    0.1900
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.1974: real time   63.8385

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.1070433E-03  (-0.8202303E-04)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9776285 magnetization       0.0005099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57916.55489836
  -Hartree energ DENC   =    -26085.48695194
  -exchange      EXHF   =      2658.02721482
  -V(xc)+E(xc)   XCENC  =      3214.44361266
  PAW double counting   =    104489.45296060  -103528.88052416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.08241298
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26387648 eV

  energy without entropy =    -1176.26387648  energy(sigma->0) =    -1176.26387648
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3180
    SETDIJ:  cpu time    2.4271: real time    2.4327
     EDDAV:  cpu time   58.0050: real time   58.6830
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1188
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   60.8728: real time   61.5570

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.2995823E-04  (-0.1720714E-04)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9774668 magnetization       0.0005055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57916.55489836
  -Hartree energ DENC   =    -26085.46319534
  -exchange      EXHF   =      2658.02732166
  -V(xc)+E(xc)   XCENC  =      3214.44336827
  PAW double counting   =    104488.24443811  -103527.67532863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.10267513
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26384652 eV

  energy without entropy =    -1176.26384652  energy(sigma->0) =    -1176.26384652
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3263: real time    0.3269
    SETDIJ:  cpu time    2.4391: real time    2.4396
     EDDAV:  cpu time   57.0206: real time   58.3162
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.7869: real time   61.0836

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) : 0.2315181E-05  (-0.4566327E-05)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9774668 magnetization       0.0005055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57916.55489836
  -Hartree energ DENC   =    -26085.45117351
  -exchange      EXHF   =      2658.02876142
  -V(xc)+E(xc)   XCENC  =      3214.44337845
  PAW double counting   =    104487.59585769  -103527.02902549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.11386729
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26384421 eV

  energy without entropy =    -1176.26384421  energy(sigma->0) =    -1176.26384421
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0962       2 -72.0822       3 -72.0589       4 -72.4734       5 -72.5081
       6 -72.0870       7 -72.4306       8 -72.4810       9 -72.0242      10 -72.0387
      11 -72.4216      12 -72.4827      13 -72.4107      14 -72.4911      15 -72.4574
      16 -72.4120      17 -72.4595      18 -72.4603      19 -72.3621      20 -72.4720
      21 -72.4661      22 -72.4659      23 -72.5269      24 -72.3454      25 -72.4012
      26 -72.4718      27 -71.9947      28 -72.4631      29 -72.4923      30 -72.4079
      31 -72.4612      32 -72.5031      33 -72.0459      34 -72.4215      35 -72.4352
      36 -63.8468      37 -64.1128      38 -64.1460      39 -64.1278      40 -64.1620
      41 -64.1732      42 -64.0868      43 -64.1042      44 -64.1246      45 -68.9260
      46 -63.9003      47 -64.6660      48 -64.1857      49 -64.1296      50 -64.1727
      51 -64.1291      52 -64.0959      53 -64.1213      54 -63.8704      55 -64.0862
      56 -64.1416      57 -64.1242      58 -64.1161      59 -64.1838      60 -64.1437
      61 -64.1114      62 -64.1864      63 -68.9317      64 -64.1314      65 -64.2123
      66 -64.6484      67 -64.1089      68 -64.1514      69 -63.8753      70 -64.1037
      71 -64.1730      72 -64.1845      73 -64.1455      74 -64.1343      75 -64.1892
      76 -64.1542      77 -64.1558      78 -64.1175      79 -64.0589      80 -64.0676
      81 -64.4131      82 -64.2598      83 -64.3084      84 -64.1878      85 -64.1751
      86 -64.1908      87 -63.9786      88 -64.0993      89 -64.0888      90 -64.1838
      91 -64.1133      92 -64.1761      93 -64.1298      94 -64.0603      95 -64.1549
      96 -64.1425      97 -64.0288      98 -64.1499      99 -64.4184     100 -63.9871
     101 -64.2020     102 -64.3150     103 -64.0953     104 -64.1809     105 -64.2502
     106 -64.0834     107 -64.1713
 
 
 
 E-fermi :   2.4046     XC(G=0):  -8.7404     alpha+bet :-12.3988

 Fermi energy:         2.4045827621

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4910      1.00000
      2     -58.4792      1.00000
      3     -58.4662      1.00000
      4     -58.4602      1.00000
      5     -58.4557      1.00000
      6     -58.4530      1.00000
      7     -58.4457      1.00000
      8     -58.4408      1.00000
      9     -58.4400      1.00000
     10     -58.4378      1.00000
     11     -58.4350      1.00000
     12     -58.4318      1.00000
     13     -58.4300      1.00000
     14     -58.4196      1.00000
     15     -58.4181      1.00000
     16     -58.4147      1.00000
     17     -58.4137      1.00000
     18     -58.4017      1.00000
     19     -58.3971      1.00000
     20     -58.3950      1.00000
     21     -58.3921      1.00000
     22     -58.3784      1.00000
     23     -58.3769      1.00000
     24     -58.3714      1.00000
     25     -58.3514      1.00000
     26     -58.3377      1.00000
     27     -58.3241      1.00000
     28     -58.1327      1.00000
     29     -58.1081      1.00000
     30     -58.0962      1.00000
     31     -58.0864      1.00000
     32     -58.0617      1.00000
     33     -58.0370      1.00000
     34     -58.0303      1.00000
     35     -58.0216      1.00000
     36     -33.3094      1.00000
     37     -33.2893      1.00000
     38     -33.2779      1.00000
     39     -33.2610      1.00000
     40     -33.2579      1.00000
     41     -33.2520      1.00000
     42     -33.2343      1.00000
     43     -33.2285      1.00000
     44     -33.2115      1.00000
     45     -33.2071      1.00000
     46     -33.2059      1.00000
     47     -33.2022      1.00000
     48     -33.1994      1.00000
     49     -33.1917      1.00000
     50     -33.1845      1.00000
     51     -33.1722      1.00000
     52     -33.1646      1.00000
     53     -33.1582      1.00000
     54     -33.1510      1.00000
     55     -33.1425      1.00000
     56     -33.1340      1.00000
     57     -33.1216      1.00000
     58     -33.1171      1.00000
     59     -33.1147      1.00000
     60     -33.1130      1.00000
     61     -33.1097      1.00000
     62     -33.0999      1.00000
     63     -33.0936      1.00000
     64     -33.0899      1.00000
     65     -33.0858      1.00000
     66     -33.0831      1.00000
     67     -33.0757      1.00000
     68     -33.0734      1.00000
     69     -33.0708      1.00000
     70     -33.0648      1.00000
     71     -33.0634      1.00000
     72     -33.0537      1.00000
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    560      10.0129      0.00000
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    565      10.1700      0.00000
    566      10.2025      0.00000
    567      10.2237      0.00000
    568      10.2331      0.00000
 Fermi energy:         2.4045827621

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4911      1.00000
      2     -58.4793      1.00000
      3     -58.4663      1.00000
      4     -58.4603      1.00000
      5     -58.4556      1.00000
      6     -58.4530      1.00000
      7     -58.4457      1.00000
      8     -58.4408      1.00000
      9     -58.4400      1.00000
     10     -58.4378      1.00000
     11     -58.4350      1.00000
     12     -58.4317      1.00000
     13     -58.4299      1.00000
     14     -58.4196      1.00000
     15     -58.4181      1.00000
     16     -58.4147      1.00000
     17     -58.4137      1.00000
     18     -58.4022      1.00000
     19     -58.3971      1.00000
     20     -58.3950      1.00000
     21     -58.3915      1.00000
     22     -58.3784      1.00000
     23     -58.3769      1.00000
     24     -58.3714      1.00000
     25     -58.3515      1.00000
     26     -58.3378      1.00000
     27     -58.3240      1.00000
     28     -58.1321      1.00000
     29     -58.1091      1.00000
     30     -58.0945      1.00000
     31     -58.0876      1.00000
     32     -58.0631      1.00000
     33     -58.0355      1.00000
     34     -58.0282      1.00000
     35     -58.0240      1.00000
     36     -33.3094      1.00000
     37     -33.2893      1.00000
     38     -33.2779      1.00000
     39     -33.2610      1.00000
     40     -33.2579      1.00000
     41     -33.2519      1.00000
     42     -33.2343      1.00000
     43     -33.2285      1.00000
     44     -33.2115      1.00000
     45     -33.2071      1.00000
     46     -33.2059      1.00000
     47     -33.2022      1.00000
     48     -33.1994      1.00000
     49     -33.1917      1.00000
     50     -33.1845      1.00000
     51     -33.1722      1.00000
     52     -33.1646      1.00000
     53     -33.1581      1.00000
     54     -33.1510      1.00000
     55     -33.1425      1.00000
     56     -33.1340      1.00000
     57     -33.1217      1.00000
     58     -33.1171      1.00000
     59     -33.1147      1.00000
     60     -33.1131      1.00000
     61     -33.1097      1.00000
     62     -33.0999      1.00000
     63     -33.0936      1.00000
     64     -33.0899      1.00000
     65     -33.0858      1.00000
     66     -33.0831      1.00000
     67     -33.0757      1.00000
     68     -33.0734      1.00000
     69     -33.0708      1.00000
     70     -33.0649      1.00000
     71     -33.0634      1.00000
     72     -33.0537      1.00000
     73     -33.0519      1.00000
     74     -33.0492      1.00000
     75     -33.0446      1.00000
     76     -33.0413      1.00000
     77     -33.0383      1.00000
     78     -33.0335      1.00000
     79     -33.0299      1.00000
     80     -33.0279      1.00000
     81     -33.0228      1.00000
     82     -33.0217      1.00000
     83     -33.0155      1.00000
     84     -33.0132      1.00000
     85     -33.0071      1.00000
     86     -33.0006      1.00000
     87     -32.9987      1.00000
     88     -32.9927      1.00000
     89     -32.9897      1.00000
     90     -32.9871      1.00000
     91     -32.9788      1.00000
     92     -32.9721      1.00000
     93     -32.9648      1.00000
     94     -32.9617      1.00000
     95     -32.9566      1.00000
     96     -32.9533      1.00000
     97     -32.9505      1.00000
     98     -32.9419      1.00000
     99     -32.9402      1.00000
    100     -32.9374      1.00000
    101     -32.9343      1.00000
    102     -32.9255      1.00000
    103     -32.9198      1.00000
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    105     -32.9106      1.00000
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    216      -3.0447      1.00000
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    240      -2.3684      1.00000
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    287      -1.2648      1.00000
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    291      -1.2119      1.00000
    292      -1.2114      1.00000
    293      -1.1838      1.00000
    294      -1.1712      1.00000
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    298      -1.1282      1.00000
    299      -1.1137      1.00000
    300      -1.1025      1.00000
    301      -1.0904      1.00000
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    337      -0.0994      1.00000
    338      -0.0895      1.00000
    339      -0.0726      1.00000
    340      -0.0482      1.00000
    341      -0.0437      1.00000
    342      -0.0352      1.00000
    343      -0.0238      1.00000
    344      -0.0201      1.00000
    345       0.0563      1.00000
    346       0.0637      1.00000
    347       0.1086      1.00000
    348       0.1443      1.00000
    349       0.1663      1.00000
    350       0.2893      1.00000
    351       0.3354      1.00000
    352       0.3535      1.00000
    353       0.3833      1.00000
    354       0.3986      1.00000
    355       0.4140      1.00000
    356       0.4448      1.00000
    357       0.4666      1.00000
    358       0.4867      1.00000
    359       0.4950      1.00000
    360       0.5285      1.00000
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    365       0.6446      1.00000
    366       0.6669      1.00000
    367       0.6894      1.00000
    368       0.7177      1.00000
    369       0.7224      1.00000
    370       0.7476      1.00000
    371       0.7799      1.00000
    372       0.8023      1.00000
    373       0.8251      1.00000
    374       0.8449      1.00000
    375       0.9229      1.00000
    376       0.9389      1.00000
    377       0.9726      1.00000
    378       1.0364      1.00000
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    380       1.0781      1.00000
    381       1.0852      1.00000
    382       1.1315      1.00000
    383       1.1613      1.00000
    384       1.1833      1.00000
    385       1.1927      1.00000
    386       1.2177      1.00000
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    388       1.2573      1.00000
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    390       1.2981      1.00000
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    392       1.3210      1.00000
    393       1.3686      1.00000
    394       1.3697      1.00000
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    396       1.3863      1.00000
    397       1.3935      1.00000
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    399       1.4176      1.00000
    400       1.4206      1.00000
    401       1.4358      1.00000
    402       1.4467      1.00000
    403       1.4490      1.00000
    404       1.4859      1.00000
    405       1.5089      1.00000
    406       1.5456      1.00000
    407       1.5664      1.00000
    408       1.5908      1.00000
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    410       1.6471      1.00000
    411       1.6632      1.00000
    412       1.6781      1.00000
    413       1.7771      1.00000
    414       1.8617      1.00000
    415       1.9077      1.00000
    416       1.9414      1.00000
    417       1.9572      1.00000
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    419       1.9779      1.00000
    420       1.9873      1.00000
    421       2.0062      1.00000
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    423       2.0821      1.00000
    424       2.1252      1.00000
    425       2.1379      1.00000
    426       2.1560      1.00000
    427       5.0054      0.00000
    428       6.0224      0.00000
    429       6.3611      0.00000
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    530       8.9112      0.00000
    531       8.9566      0.00000
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    536       9.1163      0.00000
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    538       9.1947      0.00000
    539       9.1996      0.00000
    540       9.2294      0.00000
    541       9.2315      0.00000
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    555       9.9068      0.00000
    556       9.9216      0.00000
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    559       9.9877      0.00000
    560      10.0139      0.00000
    561      10.0547      0.00000
    562      10.0667      0.00000
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    565      10.1694      0.00000
    566      10.2017      0.00000
    567      10.2218      0.00000
    568      10.2378      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.837 -19.139   0.022   0.010  -0.000  -0.028  -0.011   0.001
-19.139   7.111   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.110   0.041  -0.004   7.511  -0.030   0.003
  0.010   0.004   0.041 -23.159  -0.002  -0.030   7.547   0.001
 -0.000  -0.000  -0.004  -0.002 -23.161   0.003   0.001   7.549
 -0.028   0.002   7.511  -0.030   0.003   6.411   0.013  -0.001
 -0.011   0.001  -0.030   7.547   0.001   0.013   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.549  -0.001  -0.001   6.390
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.004   0.001   0.015  -0.005  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.051  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.837 -19.138   0.022   0.010  -0.000  -0.028  -0.011   0.001
-19.138   7.110   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.109   0.042  -0.004   7.511  -0.030   0.003
  0.010   0.004   0.042 -23.158  -0.002  -0.030   7.546   0.001
 -0.000  -0.000  -0.004  -0.002 -23.160   0.003   0.001   7.548
 -0.028   0.002   7.511  -0.030   0.003   6.412   0.013  -0.001
 -0.011   0.001  -0.030   7.546   0.001   0.013   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.548  -0.001  -0.001   6.390
 -0.002  -0.001  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.028   0.019  -0.000  -0.013  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.024   0.005   0.000
 -0.002  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.034   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.004   0.001   0.015  -0.005  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000  -0.000  -0.002   0.038  -0.016  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.564  -0.005  -0.002   0.000  -0.120  -0.015   0.004  -0.037   0.515  -0.296   0.005  -0.324   0.024  -0.320   0.194
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.095  -0.004   0.072  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.016  -0.001   0.063  -0.002  -0.002  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.120  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.025  -0.458   0.212   0.009   0.459  -0.016   0.292  -0.131
 -0.000  -0.015   0.003  -0.081  -0.000   0.024   0.192   0.000   0.009  -0.042   0.047  -0.004   0.303  -0.006   0.025  -0.028
 -0.000   0.004  -0.000  -0.000  -0.082  -0.002   0.000   0.207   0.045   0.011  -0.010   0.313  -0.009  -0.035  -0.006   0.007
 -0.002  -0.037   0.005   0.002   0.021   0.025   0.009   0.045   3.165  -0.057   0.065   0.593   0.183  -1.889   0.033  -0.045
  0.038   0.515  -0.082   0.000   0.002  -0.458  -0.042   0.011  -0.057   4.307  -0.667  -0.041  -1.354   0.033  -2.680   0.420
 -0.016  -0.296   0.043   0.016  -0.002   0.212   0.047  -0.010   0.065  -0.667   8.508   0.051   0.546  -0.045   0.416  -5.541
 -0.000   0.005   0.002  -0.001   0.048   0.009  -0.004   0.313   0.593  -0.041   0.051   3.259   0.035  -0.377   0.024  -0.035
 -0.032  -0.324   0.095   0.063  -0.002   0.459   0.303  -0.009   0.183  -1.354   0.546   0.035  10.433  -0.125   0.882  -0.377
  0.002   0.024  -0.004  -0.002  -0.019  -0.016  -0.006  -0.035  -1.889   0.033  -0.045  -0.377  -0.125   1.132  -0.021   0.032
 -0.034  -0.320   0.072  -0.002  -0.002   0.292   0.025  -0.006   0.033  -2.680   0.416   0.024   0.882  -0.021   1.694  -0.275
  0.014   0.194  -0.036  -0.014   0.002  -0.131  -0.028   0.007  -0.045   0.420  -5.541  -0.035  -0.377   0.032  -0.275   3.651
  0.000  -0.004  -0.001   0.001  -0.045  -0.006   0.003  -0.209  -0.379   0.024  -0.035  -2.069  -0.023   0.244  -0.015   0.024
  0.028   0.204  -0.080  -0.055   0.002  -0.291  -0.209   0.006  -0.125   0.879  -0.379  -0.023  -6.915   0.087  -0.591   0.267
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.696  10.244
    2        2.255   6.327   1.792  10.374
    3        2.255   6.328   1.790  10.374
    4        2.229   6.320   1.615  10.164
    5        2.230   6.320   1.617  10.166
    6        2.232   6.316   1.697  10.246
    7        2.230   6.320   1.619  10.169
    8        2.230   6.320   1.616  10.165
    9        2.251   6.327   1.771  10.349
   10        2.235   6.316   1.675  10.227
   11        2.231   6.302   1.674  10.208
   12        2.230   6.321   1.627  10.178
   13        2.232   6.325   1.625  10.182
   14        2.230   6.319   1.619  10.168
   15        2.229   6.316   1.624  10.168
   16        2.229   6.318   1.617  10.165
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.658  10.229
   19        2.233   6.327   1.648  10.208
   20        2.233   6.326   1.632  10.191
   21        2.234   6.327   1.633  10.194
   22        2.228   6.315   1.618  10.161
   23        2.228   6.314   1.614  10.156
   24        2.234   6.328   1.651  10.213
   25        2.229   6.317   1.610  10.156
   26        2.228   6.315   1.617  10.160
   27        2.253   6.329   1.775  10.357
   28        2.228   6.315   1.623  10.167
   29        2.230   6.321   1.626  10.177
   30        2.232   6.302   1.681  10.215
   31        2.230   6.318   1.618  10.166
   32        2.229   6.318   1.618  10.166
   33        2.235   6.316   1.675  10.226
   34        2.229   6.318   1.617  10.165
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.109
   38        1.576   3.530   0.000   5.106
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.128
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.345   0.000   4.963
   46        1.596   3.497   0.000   5.094
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.126
   56        1.576   3.554   0.000   5.129
   57        1.576   3.529   0.000   5.106
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.529   0.000   5.109
   61        1.576   3.549   0.000   5.125
   62        1.576   3.552   0.000   5.128
   63        1.620   3.336   0.000   4.956
   64        1.576   3.553   0.000   5.129
   65        1.575   3.550   0.000   5.125
   66        1.583   3.563   0.000   5.146
   67        1.576   3.547   0.000   5.123
   68        1.576   3.549   0.000   5.125
   69        1.596   3.497   0.000   5.093
   70        1.576   3.554   0.000   5.130
   71        1.574   3.550   0.000   5.125
   72        1.577   3.551   0.000   5.128
   73        1.577   3.557   0.000   5.135
   74        1.575   3.551   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.550   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.577   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.131
   80        1.576   3.547   0.000   5.122
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.566   0.000   5.145
   84        1.576   3.550   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.551   0.000   5.127
   89        1.577   3.551   0.000   5.128
   90        1.577   3.552   0.000   5.129
   91        1.577   3.554   0.000   5.130
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.128
   94        1.576   3.546   0.000   5.122
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.552   0.000   5.130
  104        1.576   3.551   0.000   5.128
  105        1.578   3.563   0.000   5.141
  106        1.576   3.550   0.000   5.126
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.835 476.296  57.834 725.965



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.012   0.000  -0.012
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89       -0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1190: real time    0.1209
    FORLOC:  cpu time    0.0327: real time    0.0331
    FORHF :  cpu time  111.9162: real time  128.3452
    FORNL :  cpu time    0.7876: real time    0.7886
    STRESS:  cpu time    2.3952: real time    2.4650
    FORCOR:  cpu time    0.3575: real time    0.3590
    FORHAR:  cpu time    0.0455: real time    0.0458
    MIXING:  cpu time    0.0037: real time    0.0037
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21496.16538-21463.29722-14957.61315   210.00887   290.33616   281.32162
  Hartree  7272.68343  7288.26333 11524.48702    88.57766   180.15587   177.41839
  E(xc)   -3311.12225 -3311.06314 -3309.95358     0.37435     0.21412     0.19278
  Local     -60.11612  -106.29288-10795.82915  -275.46297  -461.68172  -450.79298
  n-local -1039.67438 -1039.75291 -1036.72197    -2.46556    -2.11104    -2.07796
  augment  2306.22168  2306.04049  2302.07745    -1.28854     0.03536     0.04873
  Kinetic 15837.81800 15835.56431 15790.24931   -19.14951    -5.54158    -4.42971
  Fock    -2681.52861 -2681.43885 -2681.44834    -0.66585    -0.87185    -0.79943
  -------------------------------------------------------------------------------------
  Total      -2.64039    -2.73365     4.49082    -0.07155     0.53533     0.88144
  in kB      -3.44541    -3.56711     5.86002    -0.09336     0.69855     1.15018
  external pressure =       -0.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.104E+02 0.875E+02 -.915E+01   0.105E+02 -.883E+02 0.947E+01   0.900E-01 -.271E+01 -.591E+00   0.696E-02 -.461E-02 -.481E-02
   0.156E+02 -.191E+03 0.118E+02   -.158E+02 0.188E+03 -.132E+02   -.646E-01 -.203E+01 -.161E+01   0.420E-02 0.147E-02 -.302E-02
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 -----------------------------------------------------------------------------------------------
   0.288E+02 -.275E+02 -.153E+01   -.316E-12 0.853E-13 0.108E-11   -.113E+02 0.112E+02 0.428E+00   -.730E-02 -.128E-01 0.494E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02450      5.49224      2.36888         0.017772     -0.003292      0.056283
      0.01367      9.19992      2.42548         0.022642      0.004492      0.023504
      4.02060      1.90387      2.34346         0.060874      0.003637      0.032708
      3.79548      5.66169      2.39043         0.001635     -0.042822      0.003358
      3.80239      9.44469      2.38956         0.063475     -0.006759      0.003971
      7.73063      1.89416      2.39976         0.024843     -0.026714      0.016577
      7.59132      5.65163      2.39298        -0.052044     -0.003325     -0.009884
      7.58839      9.44983      2.39254        -0.111112      0.014870     -0.052262
     11.27531      0.04109      9.31548         0.010893      0.050592     -0.058379
     11.29029      3.60264      0.05582         0.012821     -0.054537      0.026316
      0.00251      7.46948     -0.01498        -0.026531      0.009744     -0.021181
      3.77470     -0.00081     -0.01454        -0.016329      0.019372      0.016048
      3.75549      3.77691      9.55777         0.049192     -0.004370      0.018778
      3.80634      7.55357      0.01083        -0.018757      0.019141     -0.018897
      7.52497      0.01210      0.00423         0.007110      0.005066      0.008553
      7.55535      3.77762     -0.00410        -0.041533     -0.024173      0.005714
      7.56812      7.56161      0.01868        -0.011851     -0.031754     -0.011263
      1.95155     11.25654      7.17196         0.002602     -0.002590      0.017773
      1.83225      3.87711      7.24694         0.018404     -0.018293      0.033971
      1.90852      7.55693      7.21619         0.003591      0.084516     -0.021063
      5.65504      0.01194      7.13694         0.019575     -0.000038      0.070243
      5.64676      3.80175      7.19282        -0.031546     -0.020636      0.036046
      5.68511      7.55614      7.18181        -0.021082     -0.002134      0.003425
      9.33675      0.06269      7.11151         0.025141     -0.041810     -0.004843
      9.43000      3.78618      7.17761         0.035231     -0.076237      0.060647
      9.43649      7.56801      7.17044        -0.003880      0.085984     -0.042084
      1.86220      1.93397      5.04303        -0.032336      0.027545     -0.065215
      1.91169      5.68474      4.76841         0.003670      0.011376     -0.009904
      1.91396      9.43109      4.77824         0.014193      0.051939      0.048109
      5.77227      1.91490      4.78761        -0.019390      0.024524      0.008658
      5.68867      5.66729      4.77170        -0.039180      0.016814     -0.047326
      5.68554      9.43282      4.77248        -0.018321     -0.029333     -0.043413
      9.63067      1.92357      4.71929         0.013942     -0.058599     -0.084147
      9.47443      5.65838      4.78815         0.014186      0.070193     -0.054036
      9.46076      9.45887      4.80286         0.009378     -0.011993      0.064153
     11.27496      1.80183      0.08247         0.027708      0.040885      0.042850
      0.00017      5.71331      0.35324        -0.017950     -0.011743     -0.002414
     -0.00024      9.65918      0.64442        -0.019814     -0.071221      0.002248
      3.78908      1.89004      0.36115        -0.001401     -0.015979     -0.002678
      3.78448      5.67478      0.41942         0.014676      0.052442     -0.043616
      3.81963      9.44928      0.41696         0.004000     -0.060389      0.005056
      7.60259      1.89368      0.40542        -0.022391     -0.002605     -0.010912
      7.57023      5.67860      0.41796        -0.007040      0.012676      0.007471
      7.53968      9.44437      0.41752        -0.015849      0.019374     -0.005216
      0.52486      0.52476      2.27029         0.106039      0.161239      0.067863
      0.06053      3.78724      1.89267        -0.005007     -0.015154      0.032158
      0.00934      7.49865      1.99789        -0.004880     -0.002242      0.015350
      3.73805      0.02542      1.96492         0.011915      0.005452     -0.032562
      3.71385      3.75890      1.97192         0.016310      0.042650      0.020590
      3.78160      7.56494      1.99068        -0.017369     -0.059296     -0.015966
      7.54415      0.00998      1.96629         0.038035     -0.036644     -0.006388
      7.59295      3.77953      1.98309        -0.024500      0.032713     -0.012878
      7.59081      7.56461      1.99921        -0.005780     -0.005506     -0.025346
      0.10728      1.92084      4.66435         0.018374      0.036449     -0.013607
      0.02582      5.60393      4.37250        -0.012632      0.061725     -0.007308
      0.02147      9.42415      4.41265         0.009602      0.027961     -0.017947
      3.54395      1.90797      4.11517         0.061429      0.023205      0.028125
      3.79175      5.69535      4.36054         0.003448     -0.009270      0.038409
      3.79354      9.40210      4.35627        -0.024552      0.003955      0.043793
      7.52136      1.91312      4.43002        -0.022725      0.002296      0.003597
      7.55964      5.67081      4.36996         0.024521     -0.035277      0.030061
      7.56424      9.42661      4.36302        -0.013987      0.017537      0.000498
      1.34496      1.39171      2.43874        -0.120349     -0.144302     -0.020317
      1.91008      5.66660      2.80490        -0.049103      0.005963      0.067122
      1.88888      9.47486      2.81138        -0.014803      0.017533     -0.008277
      5.72435      1.91309      2.78348         0.035782     -0.034076      0.011699
      5.67588      5.63660      2.78880         0.005180      0.036373      0.017816
      5.67693      9.47050      2.79062         0.001405      0.000523      0.009748
      9.43544      1.83128      2.88199        -0.010856      0.018822     -0.015403
      9.45633      5.64341      2.80263         0.023688      0.006986     -0.009873
      9.47770      9.52642      2.79956        -0.023105     -0.021502      0.020231
      1.95647     -0.01334      5.22440        -0.044383     -0.022786      0.036966
      1.95778      3.82597      5.26925        -0.018146      0.038647     -0.029090
      1.89846      7.55260      5.20581        -0.000568     -0.031721      0.018982
      5.60236      0.01621      5.16693         0.009372      0.022298     -0.012039
      5.59933      3.78364      5.18636         0.003187      0.010148     -0.016688
      5.66644      7.55246      5.19825         0.026976      0.018951     -0.016624
      9.42801      0.02129      5.17294         0.017687     -0.021059      0.002496
      9.42593      3.78410      5.19450         0.002299      0.041713      0.045190
      9.46219      7.55401      5.18870        -0.005190     -0.022984     -0.044961
      1.93762      1.89681      6.86871         0.042792     -0.009818      0.041712
      1.89123      5.70946      6.81090        -0.001685     -0.058999     -0.012209
      1.93014      9.41833      6.77910        -0.024185      0.010615     -0.022483
      5.64256      1.90468      6.74665        -0.002903     -0.014179     -0.027709
      5.68240      5.67021      6.76222         0.027284      0.013976     -0.003810
      5.70100      9.44272      6.74618        -0.023274     -0.054977      0.028946
      9.43517      1.89911      6.80747        -0.022011      0.099637     -0.022017
      9.44879      5.68076      6.75901        -0.028628     -0.028517      0.054694
      9.39820      9.44060      6.74413         0.012563     -0.011207     -0.015305
      1.90798     -0.04249      9.12277        -0.017887      0.011088      0.005023
      1.87522      3.79608      9.18750        -0.015108     -0.008372     -0.016123
      1.89610      7.62779      9.18518         0.001181     -0.013699     -0.013250
      5.66313      0.01176      9.14091         0.007674      0.022043      0.011297
      5.66471      3.79362      9.18000         0.035636     -0.030818     -0.024481
      5.67791      7.56711      9.17296         0.054093     -0.013867      0.001355
      9.38775     11.27058      9.09645         0.022854      0.001629     -0.001492
      9.43087      3.81231      9.16271        -0.006242     -0.019106     -0.067289
      9.45153      7.63489      9.17595         0.030356     -0.021149      0.008829
     -0.00428     11.26645      7.48908         0.030673     -0.035315     -0.010346
     -0.00312      3.80161      7.55255        -0.023271      0.001642     -0.016930
      0.00956      7.58037      7.60510        -0.026871     -0.022125      0.072397
      3.79622     11.29402      7.56808         0.007466      0.021637      0.012816
      3.77842      3.81333      7.61903        -0.002035      0.015267     -0.051378
      3.80007      7.54925      7.61378        -0.044601     -0.017383     -0.046096
      7.51220      0.03080      7.54838        -0.004629     -0.004062     -0.016000
      7.53572      3.78134      7.59880         0.062347      0.004176     -0.036941
      7.56391      7.53612      7.60964        -0.038123     -0.013270     -0.042360
 -----------------------------------------------------------------------------------
    total drift:                                0.015166      0.051021     -0.137401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.26384421 eV

  energy  without entropy=    -1176.26384421  energy(sigma->0) =    -1176.26384421
 
 d Force = 0.5756152E-02[ 0.278E-02, 0.873E-02]  d Energy = 0.5790124E-02-0.340E-04
 d Force = 0.4203880E+01[ 0.418E+01, 0.422E+01]  d Ewald  = 0.4203897E+01-0.171E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7822: real time    2.8103


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.005790  1 .order   -0.005756   -0.008731   -0.002782
  (g-gl).g = 0.124E-01      g.g   = 0.118E-01  gl.gl    = 0.179E-01
 g(Force)  = 0.118E-01   g(Stress)= 0.000E+00 ortho     =-0.160E-03
 gamma     =   0.68933
 trial     =   0.74428
 opt step  =   1.09230  (harmonic =   1.09230) maximal distance =0.00649414
 next E    = -1176.264461   (d E  =  -0.00641)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0566
    FEWALD:  cpu time    0.0051: real time    0.0052

 real space projection operators:
  total allocation   :      26272.31 KBytes
  max/ min on nodes  :       2199.11       2182.94

    ORTHCH:  cpu time    0.3433: real time    0.3577
     LOOP+:  cpu time  488.8014: real time  512.4062


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3221
    SETDIJ:  cpu time    2.4303: real time    2.4382
     EDDAV:  cpu time   58.5676: real time   58.9667
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1276
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4382: real time   61.8569

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6416106E-02  (-0.3653384E-01)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9755762 magnetization       0.0004964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57918.50702171
  -Hartree energ DENC   =    -26083.86078477
  -exchange      EXHF   =      2658.01855890
  -V(xc)+E(xc)   XCENC  =      3214.42908098
  PAW double counting   =    104487.20756437  -103526.64278250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.71916857
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.25743042 eV

  energy without entropy =    -1176.25743042  energy(sigma->0) =    -1176.25743042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3197
    SETDIJ:  cpu time    2.4407: real time    2.4418
     EDDAV:  cpu time   57.5033: real time   58.1863
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1194
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.3850: real time   61.0697

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.6697921E-02  (-0.3165608E-02)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9752198 magnetization       0.0004837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57918.50702171
  -Hartree energ DENC   =    -26083.76056075
  -exchange      EXHF   =      2657.99352891
  -V(xc)+E(xc)   XCENC  =      3214.42281522
  PAW double counting   =    104485.62977132  -103525.06982819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78995602
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26412834 eV

  energy without entropy =    -1176.26412834  energy(sigma->0) =    -1176.26412834
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3264: real time    0.3274
    SETDIJ:  cpu time    2.4297: real time    2.4388
     EDDAV:  cpu time   58.6456: real time   59.2142
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1208
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.5254: real time   62.1040

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4077916E-03  (-0.2851604E-03)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9760121 magnetization       0.0004906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57918.50702171
  -Hartree energ DENC   =    -26083.66363676
  -exchange      EXHF   =      2657.99847754
  -V(xc)+E(xc)   XCENC  =      3214.42021357
  PAW double counting   =    104484.22380587  -103523.66656665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88693086
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26453613 eV

  energy without entropy =    -1176.26453613  energy(sigma->0) =    -1176.26453613
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3232: real time    0.3239
    SETDIJ:  cpu time    2.4437: real time    2.4488
     EDDAV:  cpu time   58.0641: real time   59.4583
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1235
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9568: real time   62.3568

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2348115E-04  (-0.1772594E-04)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9761250 magnetization       0.0004812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57918.50702171
  -Hartree energ DENC   =    -26083.62468628
  -exchange      EXHF   =      2658.00016986
  -V(xc)+E(xc)   XCENC  =      3214.41949588
  PAW double counting   =    104483.26632530  -103522.71359035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.92232823
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26451265 eV

  energy without entropy =    -1176.26451265  energy(sigma->0) =    -1176.26451265
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3245: real time    0.3252
    SETDIJ:  cpu time    2.4386: real time    2.4399
     EDDAV:  cpu time   58.4781: real time   59.3920
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.2422: real time   62.1580

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.5677008E-05  (-0.3704404E-05)
 number of electron     851.9999997 magnetization       0.0000001
 augmentation part      163.9761250 magnetization       0.0004812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57918.50702171
  -Hartree energ DENC   =    -26083.61178332
  -exchange      EXHF   =      2658.00053274
  -V(xc)+E(xc)   XCENC  =      3214.41933142
  PAW double counting   =    104482.69998327  -103522.14928171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.93339054
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26450697 eV

  energy without entropy =    -1176.26450697  energy(sigma->0) =    -1176.26450697
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0954       2 -72.0824       3 -72.0611       4 -72.4740       5 -72.5085
       6 -72.0828       7 -72.4311       8 -72.4800       9 -72.0213      10 -72.0443
      11 -72.4226      12 -72.4849      13 -72.4143      14 -72.4946      15 -72.4534
      16 -72.4135      17 -72.4578      18 -72.4602      19 -72.3650      20 -72.4723
      21 -72.4692      22 -72.4646      23 -72.5247      24 -72.3424      25 -72.3985
      26 -72.4694      27 -72.0012      28 -72.4651      29 -72.4944      30 -72.4091
      31 -72.4611      32 -72.5037      33 -72.0430      34 -72.4160      35 -72.4352
      36 -63.8503      37 -64.1133      38 -64.1450      39 -64.1317      40 -64.1630
      41 -64.1756      42 -64.0875      43 -64.1058      44 -64.1197      45 -68.9220
      46 -63.9039      47 -64.6666      48 -64.1856      49 -64.1343      50 -64.1746
      51 -64.1283      52 -64.0962      53 -64.1194      54 -63.8716      55 -64.0816
      56 -64.1428      57 -64.1313      58 -64.1158      59 -64.1850      60 -64.1366
      61 -64.1108      62 -64.1869      63 -68.9267      64 -64.1291      65 -64.2145
      66 -64.6484      67 -64.1096      68 -64.1530      69 -63.8770      70 -64.1021
      71 -64.1720      72 -64.1885      73 -64.1514      74 -64.1328      75 -64.1920
      76 -64.1532      77 -64.1513      78 -64.1178      79 -64.0568      80 -64.0642
      81 -64.4162      82 -64.2626      83 -64.3079      84 -64.1909      85 -64.1731
      86 -64.1877      87 -63.9762      88 -64.0977      89 -64.0834      90 -64.1827
      91 -64.1190      92 -64.1730      93 -64.1282      94 -64.0612      95 -64.1566
      96 -64.1379      97 -64.0298      98 -64.1518      99 -64.4173     100 -63.9874
     101 -64.2022     102 -64.3130     103 -64.0985     104 -64.1795     105 -64.2508
     106 -64.0772     107 -64.1690
 
 
 
 E-fermi :   2.4039     XC(G=0):  -8.7405     alpha+bet :-12.3988

 Fermi energy:         2.4039112790

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4900      1.00000
      2     -58.4793      1.00000
      3     -58.4671      1.00000
      4     -58.4616      1.00000
      5     -58.4569      1.00000
      6     -58.4544      1.00000
      7     -58.4446      1.00000
      8     -58.4414      1.00000
      9     -58.4407      1.00000
     10     -58.4389      1.00000
     11     -58.4338      1.00000
     12     -58.4325      1.00000
     13     -58.4300      1.00000
     14     -58.4203      1.00000
     15     -58.4167      1.00000
     16     -58.4144      1.00000
     17     -58.4115      1.00000
     18     -58.4024      1.00000
     19     -58.3967      1.00000
     20     -58.3943      1.00000
     21     -58.3929      1.00000
     22     -58.3802      1.00000
     23     -58.3748      1.00000
     24     -58.3719      1.00000
     25     -58.3492      1.00000
     26     -58.3407      1.00000
     27     -58.3212      1.00000
     28     -58.1329      1.00000
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    568      10.2324      0.00000
 Fermi energy:         2.4039112790

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4900      1.00000
      2     -58.4794      1.00000
      3     -58.4671      1.00000
      4     -58.4617      1.00000
      5     -58.4567      1.00000
      6     -58.4544      1.00000
      7     -58.4446      1.00000
      8     -58.4414      1.00000
      9     -58.4407      1.00000
     10     -58.4389      1.00000
     11     -58.4337      1.00000
     12     -58.4324      1.00000
     13     -58.4299      1.00000
     14     -58.4203      1.00000
     15     -58.4167      1.00000
     16     -58.4144      1.00000
     17     -58.4114      1.00000
     18     -58.4029      1.00000
     19     -58.3967      1.00000
     20     -58.3943      1.00000
     21     -58.3924      1.00000
     22     -58.3802      1.00000
     23     -58.3748      1.00000
     24     -58.3719      1.00000
     25     -58.3492      1.00000
     26     -58.3408      1.00000
     27     -58.3211      1.00000
     28     -58.1323      1.00000
     29     -58.1114      1.00000
     30     -58.0940      1.00000
     31     -58.0840      1.00000
     32     -58.0605      1.00000
     33     -58.0415      1.00000
     34     -58.0290      1.00000
     35     -58.0258      1.00000
     36     -33.3100      1.00000
     37     -33.2892      1.00000
     38     -33.2782      1.00000
     39     -33.2605      1.00000
     40     -33.2576      1.00000
     41     -33.2529      1.00000
     42     -33.2341      1.00000
     43     -33.2286      1.00000
     44     -33.2112      1.00000
     45     -33.2071      1.00000
     46     -33.2063      1.00000
     47     -33.2021      1.00000
     48     -33.1995      1.00000
     49     -33.1918      1.00000
     50     -33.1845      1.00000
     51     -33.1720      1.00000
     52     -33.1639      1.00000
     53     -33.1591      1.00000
     54     -33.1510      1.00000
     55     -33.1419      1.00000
     56     -33.1338      1.00000
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    568      10.2370      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.837 -19.138   0.022   0.010  -0.000  -0.028  -0.011   0.001
-19.138   7.110   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.109   0.041  -0.004   7.511  -0.030   0.003
  0.010   0.004   0.041 -23.159  -0.002  -0.030   7.547   0.001
 -0.000  -0.000  -0.004  -0.002 -23.160   0.003   0.001   7.548
 -0.028   0.002   7.511  -0.030   0.003   6.412   0.013  -0.001
 -0.011   0.001  -0.030   7.547   0.001   0.013   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.548  -0.001  -0.001   6.390
 -0.002  -0.001  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.013  -0.009  -0.041  -0.014   0.000   0.024   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.004   0.001   0.015  -0.005  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.051  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.137   0.022   0.010  -0.000  -0.029  -0.011   0.000
-19.137   7.109   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.108   0.041  -0.004   7.510  -0.030   0.003
  0.010   0.004   0.041 -23.158  -0.002  -0.030   7.546   0.001
 -0.000  -0.000  -0.004  -0.002 -23.160   0.003   0.001   7.548
 -0.029   0.002   7.510  -0.030   0.003   6.412   0.013  -0.001
 -0.011   0.001  -0.030   7.546   0.001   0.013   6.395  -0.001
  0.000  -0.000   0.003   0.001   7.548  -0.001  -0.001   6.390
 -0.002  -0.002  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.028   0.019  -0.000  -0.013  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.014  -0.009  -0.042  -0.014   0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.034   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.004   0.001   0.015  -0.005  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.010  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000  -0.000  -0.003   0.038  -0.016  -0.001  -0.032   0.002  -0.034   0.014
 -0.134   1.564  -0.005  -0.002   0.000  -0.120  -0.014   0.003  -0.038   0.515  -0.297   0.004  -0.325   0.025  -0.321   0.195
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.095  -0.004   0.072  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.016  -0.001   0.063  -0.002  -0.002  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.120  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.025  -0.457   0.212   0.009   0.459  -0.016   0.292  -0.132
 -0.000  -0.014   0.003  -0.081  -0.000   0.024   0.192   0.000   0.009  -0.042   0.047  -0.004   0.303  -0.006   0.024  -0.028
 -0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.000   0.207   0.045   0.011  -0.010   0.313  -0.010  -0.035  -0.006   0.006
 -0.003  -0.038   0.005   0.002   0.021   0.025   0.009   0.045   3.168  -0.059   0.066   0.593   0.183  -1.890   0.034  -0.046
  0.038   0.515  -0.082   0.000   0.002  -0.457  -0.042   0.011  -0.059   4.307  -0.665  -0.042  -1.354   0.034  -2.680   0.419
 -0.016  -0.297   0.043   0.016  -0.002   0.212   0.047  -0.010   0.066  -0.665   8.509   0.052   0.551  -0.047   0.415  -5.541
 -0.001   0.004   0.002  -0.001   0.048   0.009  -0.004   0.313   0.593  -0.042   0.052   3.259   0.033  -0.377   0.025  -0.036
 -0.032  -0.325   0.095   0.063  -0.002   0.459   0.303  -0.010   0.183  -1.354   0.551   0.033  10.440  -0.125   0.882  -0.381
  0.002   0.025  -0.004  -0.002  -0.019  -0.016  -0.006  -0.035  -1.890   0.034  -0.047  -0.377  -0.125   1.133  -0.022   0.032
 -0.034  -0.321   0.072  -0.002  -0.002   0.292   0.024  -0.006   0.034  -2.680   0.415   0.025   0.882  -0.022   1.695  -0.274
  0.014   0.195  -0.036  -0.014   0.002  -0.132  -0.028   0.006  -0.046   0.419  -5.541  -0.036  -0.381   0.032  -0.274   3.651
  0.001  -0.003  -0.001   0.001  -0.045  -0.006   0.003  -0.209  -0.379   0.025  -0.036  -2.069  -0.021   0.244  -0.015   0.025
  0.028   0.206  -0.080  -0.055   0.002  -0.291  -0.209   0.007  -0.125   0.879  -0.383  -0.022  -6.920   0.087  -0.591   0.270
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.696  10.244
    2        2.255   6.327   1.792  10.374
    3        2.255   6.328   1.791  10.374
    4        2.229   6.320   1.615  10.164
    5        2.230   6.320   1.617  10.167
    6        2.232   6.317   1.698  10.247
    7        2.230   6.320   1.618  10.169
    8        2.230   6.320   1.616  10.165
    9        2.252   6.327   1.771  10.350
   10        2.235   6.316   1.675  10.226
   11        2.231   6.302   1.674  10.207
   12        2.230   6.320   1.627  10.177
   13        2.232   6.325   1.625  10.181
   14        2.229   6.319   1.618  10.167
   15        2.229   6.316   1.624  10.169
   16        2.229   6.318   1.617  10.164
   17        2.230   6.319   1.619  10.168
   18        2.235   6.336   1.658  10.229
   19        2.233   6.327   1.648  10.208
   20        2.233   6.326   1.632  10.191
   21        2.234   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.161
   23        2.228   6.314   1.614  10.156
   24        2.234   6.328   1.651  10.213
   25        2.229   6.317   1.611  10.156
   26        2.228   6.315   1.617  10.160
   27        2.253   6.329   1.775  10.356
   28        2.228   6.315   1.623  10.166
   29        2.230   6.321   1.626  10.177
   30        2.232   6.302   1.681  10.215
   31        2.229   6.318   1.618  10.166
   32        2.229   6.318   1.618  10.165
   33        2.235   6.316   1.676  10.227
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.177
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.576   3.530   0.000   5.105
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.618   3.341   0.000   4.959
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.550   0.000   5.126
   56        1.576   3.554   0.000   5.129
   57        1.576   3.530   0.000   5.106
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.552   0.000   5.128
   63        1.620   3.332   0.000   4.952
   64        1.576   3.553   0.000   5.129
   65        1.575   3.550   0.000   5.125
   66        1.583   3.563   0.000   5.146
   67        1.576   3.547   0.000   5.123
   68        1.576   3.549   0.000   5.125
   69        1.596   3.497   0.000   5.093
   70        1.576   3.554   0.000   5.130
   71        1.574   3.550   0.000   5.125
   72        1.577   3.551   0.000   5.128
   73        1.578   3.557   0.000   5.135
   74        1.575   3.551   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.577   3.554   0.000   5.130
   79        1.576   3.555   0.000   5.131
   80        1.576   3.547   0.000   5.122
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.566   0.000   5.144
   84        1.576   3.551   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.551   0.000   5.127
   89        1.577   3.551   0.000   5.128
   90        1.577   3.551   0.000   5.129
   91        1.577   3.554   0.000   5.130
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.546   0.000   5.122
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.552   0.000   5.130
  104        1.576   3.551   0.000   5.127
  105        1.578   3.563   0.000   5.141
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.834 476.286  57.833 725.953



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44        0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.012   0.000  -0.012
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.007   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1166: real time    0.1181
    FORLOC:  cpu time    0.0324: real time    0.0334
    FORHF :  cpu time  113.1789: real time  116.7111
    FORNL :  cpu time    0.8154: real time    0.8416
    STRESS:  cpu time    2.4362: real time    2.5360
    FORCOR:  cpu time    0.3498: real time    0.3525
    FORHAR:  cpu time    0.0464: real time    0.0465
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21495.71474-21460.74774-14962.56519   209.77158   288.99718   279.59484
  Hartree  7272.50559  7289.61850 11521.47053    88.65211   179.44283   176.49353
  E(xc)   -3311.09499 -3311.03641 -3309.93787     0.37470     0.21219     0.19084
  Local     -60.49560  -110.34137-10787.80966  -275.42415  -459.71568  -448.20276
  n-local -1039.67159 -1039.75075 -1036.60298    -2.43813    -2.10857    -2.05098
  augment  2306.25744  2306.07610  2302.02227    -1.28386     0.03372     0.04317
  Kinetic 15837.66752 15835.52843 15789.88906   -19.19679    -5.46389    -4.44503
  Fock    -2681.51844 -2681.42365 -2681.37136    -0.66470    -0.85713    -0.79157
  -------------------------------------------------------------------------------------
  Total      -2.82159    -2.83366     4.33804    -0.20924     0.54065     0.83204
  in kB      -3.68186    -3.69761     5.66065    -0.27304     0.70549     1.08572
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.109E+02 0.874E+02 -.891E+01   0.109E+02 -.882E+02 0.925E+01   0.833E-01 -.271E+01 -.592E+00   0.879E-02 -.446E-02 -.271E-02
   0.155E+02 -.191E+03 0.120E+02   -.157E+02 0.188E+03 -.135E+02   -.582E-01 -.204E+01 -.161E+01   0.366E-02 0.321E-02 -.382E-02
   0.187E+03 -.122E+02 -.181E+02   -.184E+03 0.124E+02 0.196E+02   0.187E+01 0.166E+00 0.159E+01   -.117E-01 0.370E-02 -.193E-02
   0.279E+02 0.528E+02 0.165E+00   -.280E+02 -.529E+02 -.141E+00   0.540E-01 0.446E-01 0.105E+00   -.252E-02 0.244E-02 -.211E-02
   0.428E+02 -.466E+02 0.520E+00   -.425E+02 0.464E+02 -.509E+00   0.286E+00 -.212E+00 0.538E-01   0.831E-03 0.984E-02 -.123E-03
   -.877E+02 0.893E+01 0.228E+01   0.886E+02 -.896E+01 -.267E+01   0.267E+01 -.804E-01 0.496E+00   -.610E-02 0.572E-02 0.107E-02
   -.154E+02 0.157E+02 -.114E+01   0.156E+02 -.159E+02 0.112E+01   0.338E+00 -.282E+00 -.118E-02   0.433E-03 -.414E-02 0.125E-02
   -.527E+02 -.324E+02 -.839E+00   0.526E+02 0.325E+02 0.774E+00   0.812E-01 -.118E-01 -.415E-01   0.477E-02 -.221E-02 -.583E-03
   0.149E+02 0.763E+01 -.293E+03   -.154E+02 -.687E+01 0.291E+03   -.350E+00 0.152E+01 -.155E+01   0.236E-02 -.179E-03 -.984E-03
   -.129E+01 0.808E+02 -.152E+03   0.113E+01 -.828E+02 0.153E+03   -.123E+00 -.167E+01 0.114E+01   0.184E-02 0.905E-04 -.426E-02
   -.115E+00 -.106E+03 -.406E+02   -.115E+00 0.103E+03 0.396E+02   -.128E+00 -.235E+01 -.112E+00   0.137E-01 -.354E-02 0.207E-02
   0.441E+02 -.350E+02 -.458E+02   -.441E+02 0.349E+02 0.460E+02   -.119E+00 -.456E-01 0.669E-01   -.578E-02 0.417E-02 -.375E-02
   0.389E+02 0.294E+02 -.614E+02   -.390E+02 -.296E+02 0.611E+02   -.144E+00 -.163E+00 -.401E+00   -.967E-02 -.670E-03 -.638E-03
   0.260E+02 0.558E+01 -.170E+02   -.258E+02 -.554E+01 0.169E+02   0.267E+00 -.103E+00 0.715E-02   -.332E-02 -.382E-02 0.374E-02
   -.438E+02 -.226E+02 -.318E+02   0.438E+02 0.226E+02 0.322E+02   -.237E-01 0.572E-01 0.324E+00   -.674E-02 0.248E-02 0.313E-02
   -.170E+02 0.238E+02 -.314E+02   0.172E+02 -.239E+02 0.313E+02   0.808E-01 -.143E+00 -.831E-01   0.322E-03 0.474E-02 -.371E-02
   -.226E+02 0.270E+01 -.108E+02   0.226E+02 -.267E+01 0.108E+02   0.508E-01 0.767E-02 0.134E+00   0.642E-03 0.971E-03 0.255E-02
   0.301E+02 -.293E+02 0.160E+01   -.292E+02 0.285E+02 -.156E+01   0.546E+00 -.606E+00 -.659E-01   0.581E-02 -.152E-02 -.338E-02
   -.183E+01 0.202E+02 0.704E+01   0.129E+01 -.193E+02 -.668E+01   -.914E+00 0.625E+00 0.231E+00   0.310E-02 -.910E-02 -.338E-02
   0.190E+02 -.299E+01 -.100E+01   -.189E+02 0.304E+01 0.102E+01   0.244E-01 -.159E+00 0.142E+00   0.492E-02 -.598E-02 0.363E-02
   0.791E+01 -.238E+02 0.392E+01   -.786E+01 0.238E+02 -.382E+01   0.108E+00 -.232E-01 -.150E+00   -.527E-02 0.300E-02 -.941E-04
   0.347E+01 0.244E+02 0.165E+02   -.360E+01 -.242E+02 -.163E+02   -.120E+00 0.230E+00 0.127E+00   -.400E-02 -.266E-02 0.387E-02
   -.165E+01 0.106E+01 -.233E+00   0.169E+01 -.116E+01 0.171E+00   0.735E-01 -.250E-01 -.117E-01   -.579E-02 -.417E-03 -.985E-03
   -.184E+02 0.139E+01 -.385E+01   0.175E+02 -.846E+00 0.345E+01   -.683E+00 0.853E+00 -.239E+00   0.842E-02 0.178E-02 0.896E-02
   0.288E+00 0.626E+01 0.712E+00   -.531E-01 -.651E+01 -.631E+00   0.107E+00 -.106E+00 -.180E-01   0.837E-02 -.303E-02 0.213E-02
   -.202E+02 0.125E+00 -.161E+02   0.200E+02 0.116E+00 0.158E+02   -.113E+00 0.824E-01 -.156E+00   0.448E-02 -.188E-03 0.559E-02
   -.716E+01 -.175E+02 0.295E+03   0.639E+01 0.179E+02 -.293E+03   -.138E+01 0.284E+00 0.150E+01   -.445E-02 -.737E-02 -.230E-02
   0.222E+02 0.508E+02 0.305E+02   -.222E+02 -.506E+02 -.310E+02   0.683E-01 0.165E-01 -.386E+00   0.343E-02 -.539E-02 -.555E-02
   0.308E+02 -.479E+02 0.425E+02   -.308E+02 0.479E+02 -.427E+02   0.289E-01 0.200E-02 -.203E+00   0.932E-03 -.786E-02 -.203E-02
   0.115E+03 -.737E+00 0.405E+02   -.112E+03 0.101E+01 -.396E+02   0.252E+01 0.148E+00 0.355E-01   -.379E-02 0.285E-02 -.170E-02
   0.487E-01 0.239E+02 0.107E+02   -.695E-01 -.239E+02 -.108E+02   0.191E+00 -.183E-01 -.115E+00   -.397E-02 -.218E-02 0.372E-02
   -.501E+01 -.235E+02 0.181E+02   0.497E+01 0.233E+02 -.181E+02   0.985E-01 -.115E+00 -.392E-02   -.245E-02 0.128E-02 0.241E-03
   -.831E+02 0.201E+00 0.151E+03   0.850E+02 -.157E+00 -.152E+03   0.172E+01 0.912E-01 -.115E+01   -.297E-02 0.426E-03 -.331E-03
   -.227E+02 0.194E+02 0.348E+02   0.228E+02 -.195E+02 -.348E+02   0.280E+00 -.204E+00 0.123E+00   0.816E-02 0.483E-02 -.310E-02
   -.324E+02 -.384E+02 0.630E+02   0.325E+02 0.386E+02 -.626E+02   0.151E+00 0.128E+00 0.383E+00   0.482E-02 0.459E-02 0.618E-02
   0.110E+02 0.698E+01 -.133E+03   -.115E+02 -.600E+01 0.137E+03   0.497E+00 -.803E+00 -.322E+01   -.210E-02 0.196E-02 0.241E-02
   0.844E+00 0.927E+02 0.764E+02   -.888E+00 -.102E+03 -.836E+02   0.178E-01 0.793E+01 0.625E+01   0.787E-02 -.269E-02 0.318E-02
   0.807E+01 -.357E+02 0.673E+02   -.793E+01 0.334E+02 -.755E+02   -.152E+00 0.201E+01 0.720E+01   0.116E-01 0.623E-03 -.156E-02
   0.473E+02 -.218E+01 0.633E+02   -.483E+02 0.202E+01 -.708E+02   0.877E+00 0.127E+00 0.655E+01   -.145E-02 -.663E-03 -.271E-02
   0.122E+02 0.185E+02 0.879E+02   -.121E+02 -.192E+02 -.952E+02   -.522E-01 0.652E+00 0.635E+01   -.887E-02 0.280E-02 0.489E-02
   0.955E+01 -.792E+01 0.877E+02   -.885E+01 0.752E+01 -.950E+02   -.602E+00 0.292E+00 0.642E+01   -.880E-02 0.236E-02 0.349E-02
   -.328E+02 0.281E+01 0.722E+02   0.331E+02 -.273E+01 -.792E+02   -.266E+00 -.653E-01 0.604E+01   0.205E-02 0.434E-02 0.447E-03
   -.986E+01 0.130E+02 0.958E+02   0.989E+01 -.135E+02 -.103E+03   -.241E-01 0.437E+00 0.661E+01   0.249E-02 -.518E-02 -.693E-03
   -.150E+02 -.154E+02 0.919E+02   0.147E+02 0.156E+02 -.995E+02   0.305E+00 -.178E+00 0.658E+01   0.637E-03 -.144E-02 0.295E-02
   0.176E+03 0.770E+02 -.121E+02   -.214E+03 -.114E+03 0.666E+01   0.337E+02 0.324E+02 0.477E+01   0.113E-01 0.625E-02 -.121E-01
   -.248E+02 0.278E+03 -.179E+03   0.255E+02 -.297E+03 0.192E+03   -.652E+00 0.165E+02 -.109E+02   0.175E-02 -.186E-03 -.589E-02
   0.178E+01 0.552E+02 -.768E+02   -.187E+01 -.650E+02 0.819E+02   0.795E-01 0.853E+01 -.447E+01   -.220E-03 0.257E-03 -.661E-02
   0.629E+02 -.338E+02 -.120E+03   -.654E+02 0.334E+02 0.128E+03   0.222E+01 0.361E+00 -.674E+01   -.384E-02 0.421E-02 -.152E-02
   0.865E+02 0.349E+02 -.122E+03   -.899E+02 -.340E+02 0.129E+03   0.301E+01 -.783E+00 -.620E+01   -.600E-02 0.367E-03 -.617E-02
   0.159E+02 0.752E+01 -.102E+03   -.165E+02 -.812E+01 0.110E+03   0.446E+00 0.480E+00 -.666E+01   0.949E-02 0.160E-03 -.200E-02
   -.269E+02 -.228E+02 -.107E+03   0.252E+02 0.232E+02 0.115E+03   0.154E+01 -.389E+00 -.666E+01   -.513E-02 0.191E-02 -.257E-02
   -.211E+02 0.281E+02 -.103E+03   0.202E+02 -.287E+02 0.110E+03   0.718E+00 0.550E+00 -.610E+01   0.132E-01 0.114E-02 0.718E-04
   -.147E+02 0.461E+01 -.106E+03   0.147E+02 -.535E+01 0.114E+03   -.719E-01 0.651E+00 -.685E+01   0.413E-02 0.207E-02 0.277E-02
   -.121E+02 -.822E+01 0.140E+03   0.113E+02 0.835E+01 -.145E+03   0.677E+00 -.788E-01 0.391E+01   0.662E-02 -.467E-02 -.362E-02
   -.704E+01 0.366E+02 -.690E+02   0.734E+01 -.371E+02 0.756E+02   -.259E+00 0.490E+00 -.581E+01   0.602E-02 -.125E-01 0.538E-03
   0.272E+01 -.489E+02 -.629E+02   -.255E+01 0.498E+02 0.703E+02   -.131E+00 -.790E+00 -.650E+01   0.185E-02 -.388E-02 0.204E-02
   0.316E+02 -.854E+01 -.672E+02   -.287E+02 0.839E+01 0.753E+02   -.247E+01 0.157E+00 -.706E+01   -.643E-02 -.449E-02 -.793E-03
   0.955E+01 0.159E+02 -.937E+02   -.911E+01 -.154E+02 0.101E+03   -.378E+00 -.448E+00 -.665E+01   -.311E-02 -.310E-02 -.214E-02
   0.955E+01 -.843E+01 -.902E+02   -.931E+01 0.755E+01 0.977E+02   -.222E+00 0.772E+00 -.651E+01   0.441E-02 0.645E-03 -.392E-02
   -.947E+02 -.132E+01 -.741E+02   0.104E+03 0.142E+01 0.810E+02   -.833E+01 -.750E-01 -.602E+01   -.358E-02 -.352E-02 -.430E-04
   -.172E+02 0.834E+01 -.956E+02   0.183E+02 -.811E+01 0.103E+03   -.919E+00 -.238E+00 -.650E+01   -.170E-02 0.990E-02 0.209E-02
   -.172E+02 -.700E+01 -.874E+02   0.178E+02 0.639E+01 0.948E+02   -.497E+00 0.550E+00 -.643E+01   -.324E-02 -.199E-02 0.918E-03
   -.752E+02 -.186E+03 -.517E+01   0.110E+03 0.227E+03 0.109E+02   -.308E+02 -.358E+02 -.503E+01   -.100E-01 0.488E-02 0.225E-02
   0.240E+02 0.322E+02 0.106E+03   -.244E+02 -.310E+02 -.114E+03   0.322E+00 -.109E+01 0.681E+01   0.639E-03 -.450E-02 -.698E-02
   0.301E+02 -.617E+02 0.121E+03   -.293E+02 0.640E+02 -.129E+03   -.661E+00 -.198E+01 0.696E+01   -.322E-03 -.428E-02 -.119E-02
   -.505E+02 -.273E+01 0.752E+02   0.600E+02 0.297E+01 -.804E+02   -.822E+01 -.241E+00 0.455E+01   -.964E-02 0.871E-02 -.147E-02
   -.494E+01 0.184E+02 0.105E+03   0.581E+01 -.189E+02 -.112E+03   -.749E+00 0.463E+00 0.673E+01   0.947E-03 -.882E-02 0.104E-02
   -.891E+01 -.188E+02 0.102E+03   0.984E+01 0.196E+02 -.109E+03   -.814E+00 -.615E+00 0.663E+01   0.216E-03 -.110E-03 0.367E-02
   -.277E+03 0.271E+02 0.177E+03   0.296E+03 -.281E+02 -.189E+03   -.164E+02 0.927E+00 0.108E+02   0.226E-02 -.959E-02 0.174E-02
   -.308E+02 0.193E+02 0.101E+03   0.318E+02 -.183E+02 -.108E+03   -.779E+00 -.845E+00 0.593E+01   0.156E-03 -.221E-02 0.107E-02
   -.403E+02 -.905E+02 0.118E+03   0.400E+02 0.942E+02 -.125E+03   0.286E+00 -.327E+01 0.602E+01   0.729E-02 0.462E-02 -.285E-02
   0.134E+01 -.451E+02 0.173E+03   -.252E+00 0.464E+02 -.183E+03   -.982E+00 -.115E+01 0.857E+01   0.915E-03 -.544E-02 -.252E-02
   -.152E+02 0.343E+02 0.165E+03   0.172E+02 -.341E+02 -.172E+03   -.174E+01 -.132E+00 0.678E+01   0.810E-03 0.518E-02 0.677E-03
   0.127E+02 0.270E+01 0.101E+03   -.130E+02 -.250E+01 -.106E+03   0.202E+00 -.199E+00 0.510E+01   0.100E-02 0.986E-03 -.269E-02
   0.351E+02 -.214E+02 0.126E+03   -.375E+02 0.212E+02 -.134E+03   0.209E+01 0.126E+00 0.712E+01   -.331E-02 0.216E-02 0.359E-02
   0.386E+02 0.174E+02 0.106E+03   -.411E+02 -.172E+02 -.112E+03   0.222E+01 -.250E+00 0.563E+01   -.349E-02 -.141E-02 0.421E-02
   0.229E+01 0.442E+01 0.103E+03   -.288E+01 -.464E+01 -.110E+03   0.540E+00 0.209E+00 0.605E+01   -.365E-02 -.604E-02 0.660E-02
   -.161E+02 -.312E+02 0.157E+03   0.150E+02 0.324E+02 -.166E+03   0.965E+00 -.101E+01 0.759E+01   -.209E-02 0.250E-02 0.306E-03
   0.166E+01 0.308E+02 0.130E+03   -.375E+01 -.314E+02 -.136E+03   0.184E+01 0.587E+00 0.572E+01   -.509E-02 -.587E-02 0.241E-04
   -.967E+01 0.103E+01 0.115E+03   0.964E+01 -.102E+01 -.122E+03   0.274E-01 -.219E-01 0.670E+01   0.462E-02 0.327E-02 0.211E-02
   -.189E+02 -.869E+01 -.135E+03   0.201E+02 0.925E+01 0.150E+03   -.103E+01 -.499E+00 -.129E+02   -.108E-01 0.210E-02 -.273E-02
   0.392E+01 0.712E+01 -.712E+02   -.370E+01 -.664E+01 0.759E+02   -.197E+00 -.454E+00 -.407E+01   0.542E-02 0.160E-02 -.243E-02
   0.108E+02 0.512E+01 -.862E+02   -.107E+02 -.639E+01 0.923E+02   -.923E-01 0.111E+01 -.535E+01   0.255E-02 -.107E-02 -.438E-02
   0.225E+02 -.925E+01 -.907E+02   -.233E+02 0.971E+01 0.988E+02   0.715E+00 -.416E+00 -.704E+01   -.819E-02 0.120E-02 -.366E-03
   -.345E+01 0.534E+01 -.911E+02   0.375E+01 -.493E+01 0.978E+02   -.231E+00 -.343E+00 -.582E+01   -.101E-01 -.134E-04 0.326E-02
   -.805E+01 -.219E+01 -.997E+02   0.873E+01 0.208E+01 0.107E+03   -.619E+00 0.571E-01 -.655E+01   0.620E-02 0.293E-02 -.508E-03
   -.645E+00 -.182E+02 -.656E+02   0.733E+00 0.198E+02 0.707E+02   -.975E-01 -.135E+01 -.448E+01   -.166E-03 0.151E-02 0.295E-02
   -.514E+01 0.771E+01 -.102E+03   0.532E+01 -.789E+01 0.110E+03   -.183E+00 0.131E+00 -.653E+01   0.483E-02 -.340E-02 -.210E-03
   -.499E+01 -.163E+02 -.115E+03   0.468E+01 0.179E+02 0.124E+03   0.271E+00 -.138E+01 -.782E+01   -.193E-02 0.326E-02 -.370E-02
   0.461E+02 -.434E+01 -.169E+03   -.478E+02 0.355E+01 0.179E+03   0.145E+01 0.696E+00 -.831E+01   0.365E-02 0.627E-02 -.737E-02
   0.315E+02 0.164E+02 -.156E+03   -.327E+02 -.154E+02 0.165E+03   0.109E+01 -.878E+00 -.759E+01   -.122E-02 -.551E-02 -.163E-02
   0.167E+02 -.333E+02 -.124E+03   -.163E+02 0.356E+02 0.132E+03   -.356E+00 -.206E+01 -.710E+01   0.730E-03 -.640E-03 -.914E-03
   0.981E+00 -.118E+02 -.103E+03   -.149E+01 0.118E+02 0.109E+03   0.443E+00 0.310E-01 -.522E+01   -.663E-02 -.187E-02 -.979E-03
   0.435E+00 0.675E+01 -.113E+03   -.670E+00 -.639E+01 0.121E+03   0.240E+00 -.341E+00 -.673E+01   -.714E-02 0.485E-02 0.787E-03
   -.676E+01 0.204E+00 -.101E+03   0.730E+01 0.131E+00 0.108E+03   -.426E+00 -.301E+00 -.595E+01   -.660E-02 -.471E-02 -.169E-02
   -.331E+02 0.141E+02 -.164E+03   0.328E+02 -.161E+02 0.171E+03   0.315E+00 0.173E+01 -.677E+01   0.487E-02 -.203E-02 -.544E-03
   -.288E+02 -.299E+01 -.128E+03   0.293E+02 0.517E+01 0.135E+03   -.420E+00 -.193E+01 -.566E+01   0.379E-02 0.758E-02 0.661E-02
   -.157E+02 -.361E+02 -.106E+03   0.154E+02 0.385E+02 0.112E+03   0.328E+00 -.218E+01 -.566E+01   0.115E-02 0.588E-02 0.359E-02
   0.749E+01 0.218E+02 0.136E+03   -.819E+01 -.234E+02 -.150E+03   0.638E+00 0.132E+01 0.128E+02   0.140E-02 0.663E-02 -.115E-02
   0.170E+02 -.330E+01 0.678E+02   -.187E+02 0.365E+01 -.729E+02   0.152E+01 -.294E+00 0.444E+01   0.217E-02 -.312E-02 0.268E-03
   0.612E+01 -.204E+02 0.930E+02   -.627E+01 0.213E+02 -.101E+03   0.107E+00 -.795E+00 0.721E+01   0.575E-02 0.531E-02 0.519E-03
   -.396E+01 -.109E+02 0.892E+02   0.496E+01 0.107E+02 -.954E+02   -.856E+00 0.178E+00 0.545E+01   -.277E-03 0.249E-02 -.444E-02
   0.178E+02 0.984E+01 0.117E+03   -.196E+02 -.995E+01 -.126E+03   0.153E+01 0.121E+00 0.776E+01   -.871E-02 -.105E-01 0.487E-02
   0.378E+01 0.456E+01 0.997E+02   -.374E+01 -.477E+01 -.107E+03   -.682E-01 0.168E+00 0.645E+01   0.117E-02 0.305E-02 0.696E-02
   -.238E+01 -.767E+01 0.729E+02   0.144E+01 0.764E+01 -.777E+02   0.798E+00 0.198E-01 0.413E+01   -.297E-02 0.932E-02 0.693E-02
   -.765E+01 0.756E+01 0.102E+03   0.780E+01 -.782E+01 -.109E+03   -.850E-01 0.239E+00 0.642E+01   -.392E-02 -.109E-02 0.698E-02
   -.746E+01 0.814E+01 0.915E+02   0.739E+01 -.875E+01 -.981E+02   0.411E-01 0.529E+00 0.569E+01   0.691E-02 -.701E-02 0.744E-02
 -----------------------------------------------------------------------------------------------
   0.287E+02 -.273E+02 -.150E+01   0.355E-12 -.504E-12 0.554E-12   -.112E+02 0.111E+02 0.401E+00   0.337E-02 -.680E-02 0.179E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02416      5.49214      2.36880         0.019713      0.008652      0.067759
      0.01382      9.19962      2.42570         0.018820      0.006265      0.015651
      4.02145      1.90373      2.34387         0.066716     -0.004235      0.019851
      3.79525      5.66093      2.39031        -0.004184     -0.034656      0.007023
      3.80180      9.44365      2.38950         0.062252      0.003898      0.008784
      7.73148      1.89369      2.39952         0.002637     -0.021258      0.027857
      7.59130      5.65176      2.39264        -0.049516     -0.002581     -0.002455
      7.58766      9.45015      2.39253        -0.100644      0.007938     -0.062811
     11.27546      0.04143      9.31559         0.002816      0.030642     -0.059312
     11.29068      3.60259      0.05644         0.004324     -0.056339      0.018069
      0.00148      7.46980     -0.01498        -0.013094      0.010448     -0.016257
      3.77482     -0.00078     -0.01386        -0.014804      0.015138      0.002496
      3.75589      3.77656      9.55797         0.053710      0.005689      0.014953
      3.80642      7.55369      0.01063        -0.028070      0.014097     -0.023059
      7.52557      0.01223      0.00392         0.007973     -0.005217      0.008780
      7.55545      3.77710     -0.00351        -0.045540     -0.022839     -0.006373
      7.56810      7.56123      0.01841        -0.015438     -0.024943     -0.013622
      1.95096     11.25735      7.17233         0.007971     -0.011511      0.027594
      1.83225      3.87752      7.24753         0.011771     -0.024504      0.030039
      1.90797      7.55740      7.21591         0.003574      0.088831     -0.017911
      5.65499      0.01213      7.13691         0.016548     -0.011440      0.080064
      5.64634      3.80172      7.19253        -0.009949     -0.016517      0.036583
      5.68508      7.55588      7.18216        -0.019364      0.003447     -0.013754
      9.33641      0.06288      7.11064         0.037227     -0.050049      0.010889
      9.42992      3.78634      7.17759         0.028022     -0.078907      0.057384
      9.43638      7.56786      7.16993        -0.007670      0.095522     -0.045871
      1.86318      1.93477      5.04323        -0.052481      0.017525     -0.066653
      1.91155      5.68465      4.76926        -0.003393      0.022333     -0.018473
      1.91393      9.43243      4.77850         0.016754      0.037501      0.053420
      5.77180      1.91464      4.78770         0.015066      0.034176      0.000053
      5.68856      5.66721      4.77106        -0.035949      0.028410     -0.038507
      5.68533      9.43310      4.77210        -0.022745     -0.029281     -0.040091
      9.63146      1.92342      4.71886         0.001385     -0.055465     -0.079834
      9.47382      5.65763      4.78832         0.020751      0.076862     -0.054564
      9.46061      9.45861      4.80208         0.013269     -0.020078      0.073644
     11.27564      1.80153      0.08217         0.027670      0.062596      0.049141
     -0.00059      5.71342      0.35300        -0.016488     -0.017512      0.004142
     -0.00145      9.65929      0.64455        -0.017438     -0.077144      0.009584
      3.78894      1.89023      0.36153        -0.000781     -0.019123     -0.002007
      3.78534      5.67421      0.41900         0.014113      0.058417     -0.036174
      3.82046      9.44912      0.41670         0.001732     -0.062099      0.007703
      7.60244      1.89308      0.40551        -0.019164      0.010456     -0.013719
      7.56993      5.67902      0.41796        -0.004211     -0.003835      0.004092
      7.53961      9.44465      0.41726        -0.013837      0.013209     -0.000024
      0.52362      0.52409      2.27175         0.262417      0.326538      0.096423
      0.06068      3.78717      1.89343        -0.004298     -0.025921      0.018914
      0.00964      7.49848      1.99854        -0.005434     -0.000571      0.007993
      3.73835      0.02504      1.96524         0.011714      0.012398     -0.034193
      3.71434      3.75869      1.97262         0.015350      0.042779      0.014264
      3.78011      7.56473      1.99087        -0.014043     -0.059888     -0.023944
      7.54488      0.00998      1.96647         0.037626     -0.041017     -0.006411
      7.59134      3.77918      1.98304        -0.018563      0.041024     -0.019210
      7.59025      7.56439      1.99882        -0.004514     -0.001243     -0.022950
      0.10692      1.92150      4.66483         0.050776      0.033681     -0.012360
      0.02520      5.60516      4.37236         0.004009      0.054296     -0.004576
      0.02153      9.42478      4.41235         0.010251      0.025706     -0.017220
      3.54459      1.90858      4.11523         0.062029      0.020990      0.037153
      3.79182      5.69541      4.36074        -0.001833     -0.011931      0.038845
      3.79278      9.40227      4.35655        -0.016428      0.004852      0.039209
      7.52177      1.91351      4.42978        -0.038740     -0.000719      0.006792
      7.55991      5.66940      4.36952         0.014098     -0.031481      0.028936
      7.56452      9.42707      4.36280        -0.027364      0.018184      0.002478
      1.34702      1.39190      2.43875        -0.277732     -0.303528     -0.048796
      1.91003      5.66669      2.80551        -0.049059      0.001017      0.065617
      1.88899      9.47553      2.81143        -0.021137      0.016845     -0.009419
      5.72527      1.91204      2.78363         0.018997     -0.032711      0.009575
      5.67547      5.63755      2.78851         0.009243      0.034333      0.018412
      5.67653      9.47055      2.79012         0.000825     -0.000979      0.017499
      9.43550      1.83251      2.88164         0.008345      0.014480     -0.019039
      9.45648      5.64337      2.80245         0.013877      0.004408     -0.017461
      9.47702      9.52588      2.79978        -0.009357     -0.023091      0.017793
      1.95649     -0.01246      5.22480        -0.045184     -0.027644      0.033572
      1.95782      3.82537      5.26924        -0.018500      0.049659     -0.024375
      1.89839      7.55259      5.20614        -0.001410     -0.025968      0.019560
      5.60227      0.01620      5.16640         0.007789      0.023392     -0.004530
      5.59916      3.78364      5.18584         0.000479      0.006287     -0.014652
      5.66666      7.55306      5.19749         0.027725      0.007238     -0.012574
      9.42854      0.02123      5.17273         0.016425     -0.023449     -0.002725
      9.42698      3.78459      5.19445         0.000313      0.029907      0.045563
      9.46171      7.55342      5.18839        -0.006126     -0.006327     -0.042728
      1.93911      1.89668      6.86931         0.037131      0.001157      0.034281
      1.89063      5.70914      6.81129        -0.001214     -0.060070     -0.014931
      1.92979      9.41876      6.77962        -0.024599      0.009417     -0.029047
      5.64304      1.90472      6.74668        -0.006652     -0.020164     -0.028895
      5.68330      5.67005      6.76191         0.024458      0.017197     -0.007296
      5.69984      9.44237      6.74619        -0.022605     -0.041706      0.025357
      9.43556      1.89904      6.80706        -0.023027      0.101352     -0.022098
      9.44840      5.68094      6.75901        -0.028913     -0.034344      0.057897
      9.39874      9.44039      6.74451         0.011575     -0.011215     -0.028008
      1.90749     -0.04301      9.12364        -0.005896      0.013555      0.002763
      1.87554      3.79665      9.18789        -0.015931     -0.011656     -0.017354
      1.89594      7.62782      9.18532         0.001334     -0.013321     -0.014200
      5.66375      0.01231      9.14116        -0.006878      0.022947      0.002456
      5.66520      3.79284      9.17986         0.029946     -0.031029     -0.023555
      5.67850      7.56747      9.17320         0.035151     -0.017317     -0.001796
      9.38755     11.27118      9.09641         0.027590      0.003344     -0.005318
      9.43075      3.81125      9.16210         0.000150     -0.016484     -0.052124
      9.45146      7.63404      9.17556         0.023400     -0.017968      0.011838
     -0.00418     11.26610      7.48937         0.031532     -0.030322     -0.015074
     -0.00315      3.80177      7.55267        -0.010441     -0.000187     -0.013106
      0.00906      7.57968      7.60509        -0.019726     -0.019847      0.072166
      3.79579     11.29410      7.56863         0.017602      0.022420      0.014453
      3.77917      3.81442      7.61855        -0.016343      0.011208     -0.040584
      3.79968      7.54867      7.61303        -0.042377     -0.018582     -0.032070
      7.51261      0.02987      7.54764        -0.018764     -0.000532     -0.016142
      7.53611      3.78132      7.59815         0.056073      0.004282     -0.028183
      7.56314      7.53688      7.60894        -0.025200     -0.016198     -0.036948
 -----------------------------------------------------------------------------------
    total drift:                                0.038536      0.054541     -0.153589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.26450697 eV

  energy  without entropy=    -1176.26450697  energy(sigma->0) =    -1176.26450697
 
 d Force = 0.6585636E-03[ 0.164E-04, 0.130E-02]  d Energy = 0.6627632E-03-0.420E-05
 d Force = 0.1952129E+01[ 0.195E+01, 0.196E+01]  d Ewald  = 0.1952123E+01 0.558E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7838: real time    2.8010


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.1960
    FEWALD:  cpu time    0.0027: real time    0.0028

 real space projection operators:
  total allocation   :      26269.52 KBytes
  max/ min on nodes  :       2199.28       2181.66

    ORTHCH:  cpu time    0.3107: real time    0.3117
     LOOP+:  cpu time  429.1844: real time  437.0621


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3120: real time    0.7596
    SETDIJ:  cpu time    2.4233: real time    2.4438
     EDDAV:  cpu time   61.7613: real time   62.0929
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1240
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   64.6225: real time   65.4226

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2250749E-01  (-0.1392440E+00)
 number of electron     851.9999995 magnetization       0.0000001
 augmentation part      163.9794245 magnetization       0.0004866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.72965690
  -Hartree energ DENC   =    -26082.15438393
  -exchange      EXHF   =      2658.00002222
  -V(xc)+E(xc)   XCENC  =      3214.42333297
  PAW double counting   =    104482.39591831  -103521.84650117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.14785953
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.24200515 eV

  energy without entropy =    -1176.24200515  energy(sigma->0) =    -1176.24200515
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3216
    SETDIJ:  cpu time    2.4246: real time    2.4334
     EDDAV:  cpu time   58.4771: real time   60.0351
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1242
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.3459: real time   62.9172

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.2588872E-01  (-0.1237866E-01)
 number of electron     851.9999994 magnetization       0.0000001
 augmentation part      163.9794389 magnetization       0.0004711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.72965690
  -Hartree energ DENC   =    -26082.20867685
  -exchange      EXHF   =      2658.01951047
  -V(xc)+E(xc)   XCENC  =      3214.42624482
  PAW double counting   =    104482.80016374  -103522.25616270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.13643933
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26789387 eV

  energy without entropy =    -1176.26789387  energy(sigma->0) =    -1176.26789387
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3254
    SETDIJ:  cpu time    2.4474: real time    2.4499
     EDDAV:  cpu time   58.6189: real time   59.1958
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1196: real time    0.1213
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5093: real time   62.0950

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1603361E-02  (-0.1136749E-02)
 number of electron     851.9999993 magnetization       0.0000001
 augmentation part      163.9799181 magnetization       0.0004634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.72965690
  -Hartree energ DENC   =    -26082.21586899
  -exchange      EXHF   =      2658.03164426
  -V(xc)+E(xc)   XCENC  =      3214.43036501
  PAW double counting   =    104482.23931172  -103521.70666248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.13575274
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26949724 eV

  energy without entropy =    -1176.26949724  energy(sigma->0) =    -1176.26949724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3158: real time    0.3196
    SETDIJ:  cpu time    2.4177: real time    2.4347
     EDDAV:  cpu time   58.6027: real time   59.8931
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1238
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.4621: real time   62.7739

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.9543593E-04  (-0.7354143E-04)
 number of electron     851.9999993 magnetization       0.0000001
 augmentation part      163.9794967 magnetization       0.0004685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.72965690
  -Hartree energ DENC   =    -26082.21303471
  -exchange      EXHF   =      2658.02360442
  -V(xc)+E(xc)   XCENC  =      3214.43125435
  PAW double counting   =    104481.70968617  -103521.18448977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.12388824
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26940180 eV

  energy without entropy =    -1176.26940180  energy(sigma->0) =    -1176.26940180
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3214: real time    0.3264
    SETDIJ:  cpu time    2.4963: real time    2.5113
     EDDAV:  cpu time   57.9975: real time   58.5191
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1197
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9373: real time   61.4789

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.2777074E-04  (-0.1554203E-04)
 number of electron     851.9999992 magnetization       0.0000001
 augmentation part      163.9793992 magnetization       0.0004671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.72965690
  -Hartree energ DENC   =    -26082.20887552
  -exchange      EXHF   =      2658.01974948
  -V(xc)+E(xc)   XCENC  =      3214.43093263
  PAW double counting   =    104481.50210820  -103520.97760731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.12314749
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26937403 eV

  energy without entropy =    -1176.26937403  energy(sigma->0) =    -1176.26937403
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3175
    SETDIJ:  cpu time    2.4755: real time    2.4760
     EDDAV:  cpu time   57.2865: real time   58.4551
       DOS:  cpu time    0.0009: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   60.0797: real time   61.2497

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.3678826E-05  (-0.4188384E-05)
 number of electron     851.9999992 magnetization       0.0000001
 augmentation part      163.9793992 magnetization       0.0004671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.72965690
  -Hartree energ DENC   =    -26082.20156856
  -exchange      EXHF   =      2658.02006884
  -V(xc)+E(xc)   XCENC  =      3214.43059529
  PAW double counting   =    104481.47190767  -103520.94860711
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.12923246
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26937035 eV

  energy without entropy =    -1176.26937035  energy(sigma->0) =    -1176.26937035
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0887       2 -72.0764       3 -72.0687       4 -72.4777       5 -72.5147
       6 -72.0830       7 -72.4306       8 -72.4787       9 -72.0240      10 -72.0466
      11 -72.4172      12 -72.4935      13 -72.4264      14 -72.4985      15 -72.4527
      16 -72.4152      17 -72.4540      18 -72.4643      19 -72.3626      20 -72.4724
      21 -72.4747      22 -72.4628      23 -72.5183      24 -72.3475      25 -72.3787
      26 -72.4650      27 -72.0138      28 -72.4623      29 -72.4984      30 -72.4078
      31 -72.4591      32 -72.5048      33 -72.0430      34 -72.4005      35 -72.4360
      36 -63.8598      37 -64.1023      38 -64.1392      39 -64.1422      40 -64.1641
      41 -64.1818      42 -64.0930      43 -64.1068      44 -64.1154      45 -68.9359
      46 -63.9016      47 -64.6596      48 -64.1903      49 -64.1473      50 -64.1767
      51 -64.1342      52 -64.0979      53 -64.1158      54 -63.8779      55 -64.0720
      56 -64.1433      57 -64.1440      58 -64.1154      59 -64.1903      60 -64.1281
      61 -64.1047      62 -64.1842      63 -68.9405      64 -64.1251      65 -64.2135
      66 -64.6551      67 -64.1150      68 -64.1661      69 -63.8897      70 -64.0951
      71 -64.1616      72 -64.1983      73 -64.1546      74 -64.1287      75 -64.1894
      76 -64.1486      77 -64.1441      78 -64.1239      79 -64.0406      80 -64.0626
      81 -64.4169      82 -64.2563      83 -64.3150      84 -64.1947      85 -64.1654
      86 -64.1801      87 -63.9702      88 -64.0787      89 -64.0880      90 -64.1883
      91 -64.1243      92 -64.1644      93 -64.1310      94 -64.0702      95 -64.1578
      96 -64.1395      97 -64.0243      98 -64.1502      99 -64.4263     100 -63.9791
     101 -64.2008     102 -64.3127     103 -64.1034     104 -64.1767     105 -64.2559
     106 -64.0606     107 -64.1630
 
 
 
 E-fermi :   2.4023     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.4022896472

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4901      1.00000
      2     -58.4796      1.00000
      3     -58.4687      1.00000
      4     -58.4658      1.00000
      5     -58.4622      1.00000
      6     -58.4569      1.00000
      7     -58.4447      1.00000
      8     -58.4433      1.00000
      9     -58.4423      1.00000
     10     -58.4405      1.00000
     11     -58.4372      1.00000
     12     -58.4299      1.00000
     13     -58.4288      1.00000
     14     -58.4185      1.00000
     15     -58.4148      1.00000
     16     -58.4131      1.00000
     17     -58.4109      1.00000
     18     -58.3990      1.00000
     19     -58.3950      1.00000
     20     -58.3929      1.00000
     21     -58.3919      1.00000
     22     -58.3893      1.00000
     23     -58.3717      1.00000
     24     -58.3612      1.00000
     25     -58.3392      1.00000
     26     -58.3320      1.00000
     27     -58.3259      1.00000
     28     -58.1270      1.00000
     29     -58.1181      1.00000
     30     -58.0892      1.00000
     31     -58.0836      1.00000
     32     -58.0622      1.00000
     33     -58.0546      1.00000
     34     -58.0286      1.00000
     35     -58.0281      1.00000
     36     -33.3135      1.00000
     37     -33.2901      1.00000
     38     -33.2790      1.00000
     39     -33.2598      1.00000
     40     -33.2572      1.00000
     41     -33.2552      1.00000
     42     -33.2340      1.00000
     43     -33.2290      1.00000
     44     -33.2106      1.00000
     45     -33.2089      1.00000
     46     -33.2047      1.00000
     47     -33.2021      1.00000
     48     -33.2000      1.00000
     49     -33.1919      1.00000
     50     -33.1845      1.00000
     51     -33.1714      1.00000
     52     -33.1639      1.00000
     53     -33.1608      1.00000
     54     -33.1509      1.00000
     55     -33.1409      1.00000
     56     -33.1329      1.00000
     57     -33.1220      1.00000
     58     -33.1177      1.00000
     59     -33.1170      1.00000
     60     -33.1136      1.00000
     61     -33.1093      1.00000
     62     -33.0988      1.00000
     63     -33.0927      1.00000
     64     -33.0901      1.00000
     65     -33.0857      1.00000
     66     -33.0838      1.00000
     67     -33.0742      1.00000
     68     -33.0710      1.00000
     69     -33.0699      1.00000
     70     -33.0653      1.00000
     71     -33.0642      1.00000
     72     -33.0540      1.00000
     73     -33.0509      1.00000
     74     -33.0494      1.00000
     75     -33.0448      1.00000
     76     -33.0393      1.00000
     77     -33.0381      1.00000
     78     -33.0336      1.00000
     79     -33.0285      1.00000
     80     -33.0282      1.00000
     81     -33.0229      1.00000
     82     -33.0224      1.00000
     83     -33.0136      1.00000
     84     -33.0118      1.00000
     85     -33.0067      1.00000
     86     -33.0001      1.00000
     87     -32.9971      1.00000
     88     -32.9922      1.00000
     89     -32.9907      1.00000
     90     -32.9875      1.00000
     91     -32.9785      1.00000
     92     -32.9715      1.00000
     93     -32.9669      1.00000
     94     -32.9600      1.00000
     95     -32.9581      1.00000
     96     -32.9496      1.00000
     97     -32.9471      1.00000
     98     -32.9441      1.00000
     99     -32.9419      1.00000
    100     -32.9360      1.00000
    101     -32.9308      1.00000
    102     -32.9229      1.00000
    103     -32.9178      1.00000
    104     -32.9150      1.00000
    105     -32.9128      1.00000
    106     -32.9048      1.00000
    107     -32.9029      1.00000
    108     -32.9005      1.00000
    109     -32.8886      1.00000
    110     -32.8866      1.00000
    111     -32.8836      1.00000
    112     -32.8782      1.00000
    113     -32.8771      1.00000
    114     -32.8679      1.00000
    115     -32.8599      1.00000
    116     -32.8579      1.00000
    117     -32.8550      1.00000
    118     -32.8487      1.00000
    119     -32.8438      1.00000
    120     -32.8196      1.00000
    121     -32.7871      1.00000
    122     -32.7706      1.00000
    123     -32.7685      1.00000
    124     -32.7605      1.00000
    125     -32.7131      1.00000
    126     -32.7110      1.00000
    127     -32.6910      1.00000
    128     -32.6908      1.00000
    129     -32.6883      1.00000
    130     -32.6809      1.00000
    131     -32.6745      1.00000
    132     -32.6711      1.00000
    133     -32.6662      1.00000
    134     -32.6577      1.00000
    135     -32.6357      1.00000
    136     -32.6287      1.00000
    137     -32.6142      1.00000
    138     -32.6004      1.00000
    139     -32.5663      1.00000
    140     -32.5609      1.00000
    141     -26.5968      1.00000
    142     -17.1669      1.00000
    143     -16.8063      1.00000
    144     -16.7972      1.00000
    145     -16.7695      1.00000
    146     -16.7026      1.00000
    147     -16.5829      1.00000
    148     -16.5727      1.00000
    149     -16.5204      1.00000
    150     -16.4985      1.00000
    151     -16.4609      1.00000
    152     -16.4248      1.00000
    153     -16.2816      1.00000
    154     -16.2362      1.00000
    155     -16.2217      1.00000
    156     -16.1212      1.00000
    157     -16.0961      1.00000
    158     -16.0486      1.00000
    159     -15.9814      1.00000
    160     -15.9670      1.00000
    161     -15.9639      1.00000
    162     -15.9547      1.00000
    163     -15.9518      1.00000
    164     -15.9438      1.00000
    165     -15.9084      1.00000
    166     -15.9075      1.00000
    167     -15.8976      1.00000
    168     -15.8866      1.00000
    169     -15.8771      1.00000
    170     -15.8669      1.00000
    171     -15.8554      1.00000
    172     -15.8466      1.00000
    173     -15.8381      1.00000
    174     -15.8292      1.00000
    175     -15.8132      1.00000
    176     -15.8080      1.00000
    177     -15.7807      1.00000
    178     -15.7512      1.00000
    179     -15.6947      1.00000
    180     -15.6681      1.00000
    181     -15.6587      1.00000
    182     -15.6437      1.00000
    183     -15.6425      1.00000
    184     -15.6319      1.00000
    185     -15.6304      1.00000
    186     -15.6046      1.00000
    187     -15.5793      1.00000
    188     -15.5650      1.00000
    189     -15.5543      1.00000
    190     -15.5443      1.00000
    191     -15.5317      1.00000
    192     -15.5265      1.00000
    193     -15.5168      1.00000
    194     -15.4979      1.00000
    195     -15.4818      1.00000
    196     -15.4786      1.00000
    197     -15.4641      1.00000
    198     -15.4605      1.00000
    199     -15.4494      1.00000
    200     -15.4422      1.00000
    201     -15.4310      1.00000
    202     -15.4110      1.00000
    203     -15.4023      1.00000
    204     -15.3707      1.00000
    205     -15.3459      1.00000
    206     -15.3334      1.00000
    207     -15.3060      1.00000
    208     -15.1660      1.00000
    209     -15.1064      1.00000
    210     -15.0772      1.00000
    211     -15.0428      1.00000
    212     -13.3070      1.00000
    213      -6.4841      1.00000
    214      -6.1243      1.00000
    215      -4.3224      1.00000
    216      -3.0461      1.00000
    217      -3.0154      1.00000
    218      -3.0121      1.00000
    219      -2.9807      1.00000
    220      -2.9769      1.00000
    221      -2.9679      1.00000
    222      -2.9640      1.00000
    223      -2.9545      1.00000
    224      -2.9228      1.00000
    225      -2.9047      1.00000
    226      -2.8962      1.00000
    227      -2.8879      1.00000
    228      -2.8502      1.00000
    229      -2.8494      1.00000
    230      -2.8407      1.00000
    231      -2.8008      1.00000
    232      -2.7696      1.00000
    233      -2.7448      1.00000
    234      -2.7310      1.00000
    235      -2.6365      1.00000
    236      -2.5064      1.00000
    237      -2.4981      1.00000
    238      -2.4223      1.00000
    239      -2.3699      1.00000
    240      -2.3679      1.00000
    241      -2.3242      1.00000
    242      -2.3199      1.00000
    243      -2.2613      1.00000
    244      -2.1722      1.00000
    245      -2.1469      1.00000
    246      -2.1371      1.00000
    247      -2.0916      1.00000
    248      -1.9819      1.00000
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    250      -1.9764      1.00000
    251      -1.9340      1.00000
    252      -1.9276      1.00000
    253      -1.9232      1.00000
    254      -1.9113      1.00000
    255      -1.9044      1.00000
    256      -1.9025      1.00000
    257      -1.8860      1.00000
    258      -1.8814      1.00000
    259      -1.8655      1.00000
    260      -1.8573      1.00000
    261      -1.8307      1.00000
    262      -1.8130      1.00000
    263      -1.7857      1.00000
    264      -1.7807      1.00000
    265      -1.7632      1.00000
    266      -1.7434      1.00000
    267      -1.7208      1.00000
    268      -1.7148      1.00000
    269      -1.7005      1.00000
    270      -1.6640      1.00000
    271      -1.6519      1.00000
    272      -1.6440      1.00000
    273      -1.6369      1.00000
    274      -1.6085      1.00000
    275      -1.5977      1.00000
    276      -1.5736      1.00000
    277      -1.5624      1.00000
    278      -1.4615      1.00000
    279      -1.4371      1.00000
    280      -1.4244      1.00000
    281      -1.4101      1.00000
    282      -1.3670      1.00000
    283      -1.3555      1.00000
    284      -1.3221      1.00000
    285      -1.2975      1.00000
    286      -1.2942      1.00000
    287      -1.2664      1.00000
    288      -1.2581      1.00000
    289      -1.2386      1.00000
    290      -1.2256      1.00000
    291      -1.2160      1.00000
    292      -1.2130      1.00000
    293      -1.1845      1.00000
    294      -1.1703      1.00000
    295      -1.1563      1.00000
    296      -1.1504      1.00000
    297      -1.1288      1.00000
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    299      -1.1126      1.00000
    300      -1.0998      1.00000
    301      -1.0883      1.00000
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    304      -1.0508      1.00000
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    308      -0.9925      1.00000
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    558       9.9636      0.00000
    559       9.9864      0.00000
    560      10.0112      0.00000
    561      10.0597      0.00000
    562      10.0665      0.00000
    563      10.0997      0.00000
    564      10.1457      0.00000
    565      10.1675      0.00000
    566      10.2016      0.00000
    567      10.2190      0.00000
    568      10.2316      0.00000
 Fermi energy:         2.4022896472

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4902      1.00000
      2     -58.4797      1.00000
      3     -58.4687      1.00000
      4     -58.4659      1.00000
      5     -58.4620      1.00000
      6     -58.4569      1.00000
      7     -58.4447      1.00000
      8     -58.4433      1.00000
      9     -58.4424      1.00000
     10     -58.4405      1.00000
     11     -58.4372      1.00000
     12     -58.4299      1.00000
     13     -58.4288      1.00000
     14     -58.4185      1.00000
     15     -58.4148      1.00000
     16     -58.4131      1.00000
     17     -58.4109      1.00000
     18     -58.3993      1.00000
     19     -58.3953      1.00000
     20     -58.3926      1.00000
     21     -58.3918      1.00000
     22     -58.3892      1.00000
     23     -58.3717      1.00000
     24     -58.3612      1.00000
     25     -58.3393      1.00000
     26     -58.3320      1.00000
     27     -58.3258      1.00000
     28     -58.1264      1.00000
     29     -58.1191      1.00000
     30     -58.0877      1.00000
     31     -58.0848      1.00000
     32     -58.0635      1.00000
     33     -58.0532      1.00000
     34     -58.0309      1.00000
     35     -58.0261      1.00000
     36     -33.3135      1.00000
     37     -33.2901      1.00000
     38     -33.2790      1.00000
     39     -33.2598      1.00000
     40     -33.2572      1.00000
     41     -33.2552      1.00000
     42     -33.2340      1.00000
     43     -33.2290      1.00000
     44     -33.2106      1.00000
     45     -33.2089      1.00000
     46     -33.2048      1.00000
     47     -33.2021      1.00000
     48     -33.2000      1.00000
     49     -33.1919      1.00000
     50     -33.1845      1.00000
     51     -33.1714      1.00000
     52     -33.1639      1.00000
     53     -33.1608      1.00000
     54     -33.1508      1.00000
     55     -33.1409      1.00000
     56     -33.1329      1.00000
     57     -33.1220      1.00000
     58     -33.1177      1.00000
     59     -33.1170      1.00000
     60     -33.1136      1.00000
     61     -33.1093      1.00000
     62     -33.0988      1.00000
     63     -33.0927      1.00000
     64     -33.0901      1.00000
     65     -33.0857      1.00000
     66     -33.0838      1.00000
     67     -33.0742      1.00000
     68     -33.0710      1.00000
     69     -33.0699      1.00000
     70     -33.0653      1.00000
     71     -33.0642      1.00000
     72     -33.0541      1.00000
     73     -33.0509      1.00000
     74     -33.0494      1.00000
     75     -33.0448      1.00000
     76     -33.0393      1.00000
     77     -33.0381      1.00000
     78     -33.0336      1.00000
     79     -33.0285      1.00000
     80     -33.0282      1.00000
     81     -33.0229      1.00000
     82     -33.0225      1.00000
     83     -33.0136      1.00000
     84     -33.0118      1.00000
     85     -33.0067      1.00000
     86     -33.0001      1.00000
     87     -32.9971      1.00000
     88     -32.9922      1.00000
     89     -32.9907      1.00000
     90     -32.9875      1.00000
     91     -32.9785      1.00000
     92     -32.9716      1.00000
     93     -32.9670      1.00000
     94     -32.9600      1.00000
     95     -32.9581      1.00000
     96     -32.9496      1.00000
     97     -32.9471      1.00000
     98     -32.9441      1.00000
     99     -32.9419      1.00000
    100     -32.9360      1.00000
    101     -32.9308      1.00000
    102     -32.9229      1.00000
    103     -32.9178      1.00000
    104     -32.9151      1.00000
    105     -32.9128      1.00000
    106     -32.9047      1.00000
    107     -32.9029      1.00000
    108     -32.9006      1.00000
    109     -32.8886      1.00000
    110     -32.8865      1.00000
    111     -32.8834      1.00000
    112     -32.8782      1.00000
    113     -32.8777      1.00000
    114     -32.8672      1.00000
    115     -32.8603      1.00000
    116     -32.8581      1.00000
    117     -32.8550      1.00000
    118     -32.8487      1.00000
    119     -32.8438      1.00000
    120     -32.8196      1.00000
    121     -32.7875      1.00000
    122     -32.7707      1.00000
    123     -32.7686      1.00000
    124     -32.7601      1.00000
    125     -32.7135      1.00000
    126     -32.7106      1.00000
    127     -32.6912      1.00000
    128     -32.6902      1.00000
    129     -32.6886      1.00000
    130     -32.6809      1.00000
    131     -32.6749      1.00000
    132     -32.6707      1.00000
    133     -32.6665      1.00000
    134     -32.6576      1.00000
    135     -32.6360      1.00000
    136     -32.6287      1.00000
    137     -32.6144      1.00000
    138     -32.6003      1.00000
    139     -32.5668      1.00000
    140     -32.5605      1.00000
    141     -26.5968      1.00000
    142     -17.1668      1.00000
    143     -16.8062      1.00000
    144     -16.7971      1.00000
    145     -16.7695      1.00000
    146     -16.7024      1.00000
    147     -16.5823      1.00000
    148     -16.5729      1.00000
    149     -16.5204      1.00000
    150     -16.4985      1.00000
    151     -16.4606      1.00000
    152     -16.4247      1.00000
    153     -16.2814      1.00000
    154     -16.2360      1.00000
    155     -16.2218      1.00000
    156     -16.1212      1.00000
    157     -16.0962      1.00000
    158     -16.0486      1.00000
    159     -15.9802      1.00000
    160     -15.9673      1.00000
    161     -15.9637      1.00000
    162     -15.9540      1.00000
    163     -15.9520      1.00000
    164     -15.9440      1.00000
    165     -15.9084      1.00000
    166     -15.9073      1.00000
    167     -15.8978      1.00000
    168     -15.8857      1.00000
    169     -15.8777      1.00000
    170     -15.8673      1.00000
    171     -15.8554      1.00000
    172     -15.8464      1.00000
    173     -15.8381      1.00000
    174     -15.8291      1.00000
    175     -15.8136      1.00000
    176     -15.8075      1.00000
    177     -15.7807      1.00000
    178     -15.7512      1.00000
    179     -15.6949      1.00000
    180     -15.6680      1.00000
    181     -15.6581      1.00000
    182     -15.6436      1.00000
    183     -15.6421      1.00000
    184     -15.6319      1.00000
    185     -15.6303      1.00000
    186     -15.6048      1.00000
    187     -15.5795      1.00000
    188     -15.5641      1.00000
    189     -15.5542      1.00000
    190     -15.5441      1.00000
    191     -15.5321      1.00000
    192     -15.5264      1.00000
    193     -15.5168      1.00000
    194     -15.4977      1.00000
    195     -15.4818      1.00000
    196     -15.4784      1.00000
    197     -15.4645      1.00000
    198     -15.4604      1.00000
    199     -15.4492      1.00000
    200     -15.4421      1.00000
    201     -15.4310      1.00000
    202     -15.4116      1.00000
    203     -15.4022      1.00000
    204     -15.3707      1.00000
    205     -15.3456      1.00000
    206     -15.3335      1.00000
    207     -15.3060      1.00000
    208     -15.1656      1.00000
    209     -15.1118      1.00000
    210     -15.0723      1.00000
    211     -15.0428      1.00000
    212     -13.3072      1.00000
    213      -6.4926      1.00000
    214      -6.1258      1.00000
    215      -4.3132      1.00000
    216      -3.0460      1.00000
    217      -3.0154      1.00000
    218      -3.0121      1.00000
    219      -2.9806      1.00000
    220      -2.9772      1.00000
    221      -2.9675      1.00000
    222      -2.9645      1.00000
    223      -2.9545      1.00000
    224      -2.9232      1.00000
    225      -2.9046      1.00000
    226      -2.8962      1.00000
    227      -2.8879      1.00000
    228      -2.8504      1.00000
    229      -2.8491      1.00000
    230      -2.8408      1.00000
    231      -2.8007      1.00000
    232      -2.7695      1.00000
    233      -2.7449      1.00000
    234      -2.7313      1.00000
    235      -2.6365      1.00000
    236      -2.5058      1.00000
    237      -2.4989      1.00000
    238      -2.4219      1.00000
    239      -2.3704      1.00000
    240      -2.3674      1.00000
    241      -2.3236      1.00000
    242      -2.3201      1.00000
    243      -2.2606      1.00000
    244      -2.1730      1.00000
    245      -2.1461      1.00000
    246      -2.1365      1.00000
    247      -2.0918      1.00000
    248      -1.9824      1.00000
    249      -1.9793      1.00000
    250      -1.9767      1.00000
    251      -1.9331      1.00000
    252      -1.9274      1.00000
    253      -1.9230      1.00000
    254      -1.9098      1.00000
    255      -1.9044      1.00000
    256      -1.9028      1.00000
    257      -1.8863      1.00000
    258      -1.8817      1.00000
    259      -1.8655      1.00000
    260      -1.8571      1.00000
    261      -1.8308      1.00000
    262      -1.8129      1.00000
    263      -1.7859      1.00000
    264      -1.7803      1.00000
    265      -1.7631      1.00000
    266      -1.7431      1.00000
    267      -1.7208      1.00000
    268      -1.7146      1.00000
    269      -1.7007      1.00000
    270      -1.6648      1.00000
    271      -1.6514      1.00000
    272      -1.6427      1.00000
    273      -1.6370      1.00000
    274      -1.6084      1.00000
    275      -1.5979      1.00000
    276      -1.5732      1.00000
    277      -1.5640      1.00000
    278      -1.4617      1.00000
    279      -1.4366      1.00000
    280      -1.4243      1.00000
    281      -1.4098      1.00000
    282      -1.3665      1.00000
    283      -1.3559      1.00000
    284      -1.3224      1.00000
    285      -1.2981      1.00000
    286      -1.2932      1.00000
    287      -1.2663      1.00000
    288      -1.2582      1.00000
    289      -1.2382      1.00000
    290      -1.2271      1.00000
    291      -1.2157      1.00000
    292      -1.2133      1.00000
    293      -1.1847      1.00000
    294      -1.1702      1.00000
    295      -1.1565      1.00000
    296      -1.1507      1.00000
    297      -1.1300      1.00000
    298      -1.1267      1.00000
    299      -1.1123      1.00000
    300      -1.0998      1.00000
    301      -1.0882      1.00000
    302      -1.0778      1.00000
    303      -1.0658      1.00000
    304      -1.0512      1.00000
    305      -1.0392      1.00000
    306      -1.0192      1.00000
    307      -1.0181      1.00000
    308      -0.9927      1.00000
    309      -0.9792      1.00000
    310      -0.9584      1.00000
    311      -0.9547      1.00000
    312      -0.9484      1.00000
    313      -0.9467      1.00000
    314      -0.9161      1.00000
    315      -0.9020      1.00000
    316      -0.8933      1.00000
    317      -0.8456      1.00000
    318      -0.8177      1.00000
    319      -0.7977      1.00000
    320      -0.7585      1.00000
    321      -0.7117      1.00000
    322      -0.7081      1.00000
    323      -0.6275      1.00000
    324      -0.5919      1.00000
    325      -0.5578      1.00000
    326      -0.5233      1.00000
    327      -0.4919      1.00000
    328      -0.3455      1.00000
    329      -0.2831      1.00000
    330      -0.2350      1.00000
    331      -0.2166      1.00000
    332      -0.2032      1.00000
    333      -0.1680      1.00000
    334      -0.1358      1.00000
    335      -0.1214      1.00000
    336      -0.1024      1.00000
    337      -0.0991      1.00000
    338      -0.0856      1.00000
    339      -0.0724      1.00000
    340      -0.0470      1.00000
    341      -0.0422      1.00000
    342      -0.0357      1.00000
    343      -0.0225      1.00000
    344      -0.0195      1.00000
    345       0.0588      1.00000
    346       0.0687      1.00000
    347       0.1098      1.00000
    348       0.1426      1.00000
    349       0.1651      1.00000
    350       0.2883      1.00000
    351       0.3350      1.00000
    352       0.3521      1.00000
    353       0.3822      1.00000
    354       0.3988      1.00000
    355       0.4124      1.00000
    356       0.4453      1.00000
    357       0.4666      1.00000
    358       0.4864      1.00000
    359       0.4945      1.00000
    360       0.5295      1.00000
    361       0.5512      1.00000
    362       0.5612      1.00000
    363       0.5958      1.00000
    364       0.6258      1.00000
    365       0.6475      1.00000
    366       0.6661      1.00000
    367       0.6875      1.00000
    368       0.7177      1.00000
    369       0.7233      1.00000
    370       0.7485      1.00000
    371       0.7822      1.00000
    372       0.8019      1.00000
    373       0.8262      1.00000
    374       0.8450      1.00000
    375       0.9255      1.00000
    376       0.9368      1.00000
    377       0.9762      1.00000
    378       1.0344      1.00000
    379       1.0675      1.00000
    380       1.0776      1.00000
    381       1.0865      1.00000
    382       1.1314      1.00000
    383       1.1597      1.00000
    384       1.1821      1.00000
    385       1.1937      1.00000
    386       1.2174      1.00000
    387       1.2418      1.00000
    388       1.2594      1.00000
    389       1.2954      1.00000
    390       1.2968      1.00000
    391       1.3111      1.00000
    392       1.3198      1.00000
    393       1.3673      1.00000
    394       1.3704      1.00000
    395       1.3721      1.00000
    396       1.3884      1.00000
    397       1.3934      1.00000
    398       1.3989      1.00000
    399       1.4166      1.00000
    400       1.4215      1.00000
    401       1.4360      1.00000
    402       1.4468      1.00000
    403       1.4493      1.00000
    404       1.4859      1.00000
    405       1.5100      1.00000
    406       1.5450      1.00000
    407       1.5664      1.00000
    408       1.5904      1.00000
    409       1.6203      1.00000
    410       1.6445      1.00000
    411       1.6616      1.00000
    412       1.6775      1.00000
    413       1.7783      1.00000
    414       1.8637      1.00000
    415       1.9073      1.00000
    416       1.9401      1.00000
    417       1.9585      1.00000
    418       1.9734      1.00000
    419       1.9803      1.00000
    420       1.9876      1.00000
    421       2.0076      1.00000
    422       2.0265      1.00000
    423       2.0842      1.00000
    424       2.1260      1.00000
    425       2.1401      1.00000
    426       2.1567      1.00000
    427       5.0180      0.00000
    428       6.0235      0.00000
    429       6.3592      0.00000
    430       6.4611      0.00000
    431       6.7493      0.00000
    432       6.8922      0.00000
    433       6.9062      0.00000
    434       6.9242      0.00000
    435       6.9493      0.00000
    436       6.9568      0.00000
    437       6.9670      0.00000
    438       6.9781      0.00000
    439       6.9950      0.00000
    440       7.0599      0.00000
    441       7.0899      0.00000
    442       7.0939      0.00000
    443       7.0976      0.00000
    444       7.1100      0.00000
    445       7.1165      0.00000
    446       7.1328      0.00000
    447       7.1399      0.00000
    448       7.1515      0.00000
    449       7.1544      0.00000
    450       7.1740      0.00000
    451       7.1900      0.00000
    452       7.2031      0.00000
    453       7.2089      0.00000
    454       7.2233      0.00000
    455       7.2582      0.00000
    456       7.2665      0.00000
    457       7.2704      0.00000
    458       7.2783      0.00000
    459       7.2918      0.00000
    460       7.3068      0.00000
    461       7.3261      0.00000
    462       7.3534      0.00000
    463       7.3606      0.00000
    464       7.3901      0.00000
    465       7.3995      0.00000
    466       7.4236      0.00000
    467       7.4362      0.00000
    468       7.4403      0.00000
    469       7.4640      0.00000
    470       7.4720      0.00000
    471       7.4882      0.00000
    472       7.5088      0.00000
    473       7.5118      0.00000
    474       7.5402      0.00000
    475       7.5554      0.00000
    476       7.5624      0.00000
    477       7.5779      0.00000
    478       7.5971      0.00000
    479       7.6077      0.00000
    480       7.6113      0.00000
    481       7.6276      0.00000
    482       7.6318      0.00000
    483       7.6644      0.00000
    484       7.6750      0.00000
    485       7.6896      0.00000
    486       7.7193      0.00000
    487       7.7372      0.00000
    488       7.7636      0.00000
    489       7.7798      0.00000
    490       7.8678      0.00000
    491       7.8749      0.00000
    492       7.8808      0.00000
    493       7.8832      0.00000
    494       7.9068      0.00000
    495       7.9204      0.00000
    496       7.9516      0.00000
    497       7.9591      0.00000
    498       7.9705      0.00000
    499       7.9783      0.00000
    500       7.9933      0.00000
    501       8.0217      0.00000
    502       8.0421      0.00000
    503       8.0593      0.00000
    504       8.1107      0.00000
    505       8.1720      0.00000
    506       8.2424      0.00000
    507       8.2804      0.00000
    508       8.2858      0.00000
    509       8.3023      0.00000
    510       8.3411      0.00000
    511       8.3452      0.00000
    512       8.3793      0.00000
    513       8.3824      0.00000
    514       8.3906      0.00000
    515       8.4060      0.00000
    516       8.4264      0.00000
    517       8.4586      0.00000
    518       8.4678      0.00000
    519       8.4791      0.00000
    520       8.5043      0.00000
    521       8.5759      0.00000
    522       8.5963      0.00000
    523       8.5978      0.00000
    524       8.6510      0.00000
    525       8.6624      0.00000
    526       8.7356      0.00000
    527       8.8318      0.00000
    528       8.8465      0.00000
    529       8.8881      0.00000
    530       8.9094      0.00000
    531       8.9575      0.00000
    532       8.9860      0.00000
    533       9.0167      0.00000
    534       9.0326      0.00000
    535       9.0587      0.00000
    536       9.1148      0.00000
    537       9.1530      0.00000
    538       9.1921      0.00000
    539       9.1992      0.00000
    540       9.2260      0.00000
    541       9.2304      0.00000
    542       9.2663      0.00000
    543       9.2781      0.00000
    544       9.3542      0.00000
    545       9.3659      0.00000
    546       9.5000      0.00000
    547       9.5326      0.00000
    548       9.6898      0.00000
    549       9.7155      0.00000
    550       9.7853      0.00000
    551       9.8250      0.00000
    552       9.8257      0.00000
    553       9.8485      0.00000
    554       9.8896      0.00000
    555       9.9059      0.00000
    556       9.9209      0.00000
    557       9.9349      0.00000
    558       9.9633      0.00000
    559       9.9852      0.00000
    560      10.0122      0.00000
    561      10.0597      0.00000
    562      10.0665      0.00000
    563      10.0995      0.00000
    564      10.1459      0.00000
    565      10.1670      0.00000
    566      10.2008      0.00000
    567      10.2179      0.00000
    568      10.2351      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.133   0.022   0.010  -0.000  -0.028  -0.011   0.001
-19.133   7.106   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.041  -0.004   7.508  -0.030   0.003
  0.010   0.004   0.041 -23.155  -0.002  -0.030   7.544   0.001
 -0.000  -0.000  -0.004  -0.002 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.011   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.024   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.004   0.001   0.015  -0.005  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.051  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.010  -0.000  -0.029  -0.011   0.001
-19.132   7.105   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.041  -0.004   7.508  -0.030   0.003
  0.010   0.004   0.041 -23.154  -0.002  -0.030   7.543   0.001
 -0.000  -0.000  -0.004  -0.002 -23.156   0.003   0.001   7.545
 -0.029   0.002   7.508  -0.030   0.003   6.413   0.013  -0.001
 -0.011   0.001  -0.030   7.543   0.001   0.013   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.028   0.019  -0.000  -0.013  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.013  -0.009  -0.042  -0.014   0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.034   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.004   0.001   0.015  -0.004  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.010  -0.051  -0.017   0.000   0.030   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000  -0.000  -0.003   0.038  -0.016  -0.001  -0.032   0.002  -0.034   0.014
 -0.134   1.565  -0.005  -0.002   0.000  -0.120  -0.014   0.003  -0.039   0.516  -0.299   0.004  -0.324   0.025  -0.321   0.197
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.095  -0.004   0.072  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.016  -0.001   0.063  -0.002  -0.002  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.120  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.026  -0.456   0.213   0.010   0.459  -0.016   0.292  -0.132
 -0.000  -0.014   0.003  -0.081  -0.000   0.024   0.192   0.000   0.010  -0.041   0.049  -0.005   0.303  -0.006   0.024  -0.029
 -0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.000   0.207   0.045   0.011  -0.009   0.314  -0.012  -0.035  -0.006   0.006
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.045   3.171  -0.060   0.068   0.594   0.183  -1.893   0.035  -0.047
  0.038   0.516  -0.082   0.000   0.002  -0.456  -0.041   0.011  -0.060   4.305  -0.658  -0.043  -1.352   0.036  -2.679   0.414
 -0.016  -0.299   0.043   0.016  -0.002   0.213   0.049  -0.009   0.068  -0.658   8.511   0.053   0.549  -0.048   0.410  -5.542
 -0.001   0.004   0.002  -0.001   0.048   0.010  -0.005   0.314   0.594  -0.043   0.053   3.262   0.034  -0.378   0.026  -0.037
 -0.032  -0.324   0.095   0.063  -0.003   0.459   0.303  -0.012   0.183  -1.352   0.549   0.034  10.451  -0.125   0.880  -0.380
  0.002   0.025  -0.004  -0.002  -0.019  -0.016  -0.006  -0.035  -1.893   0.036  -0.048  -0.378  -0.125   1.135  -0.022   0.033
 -0.034  -0.321   0.072  -0.002  -0.002   0.292   0.024  -0.006   0.035  -2.679   0.410   0.026   0.880  -0.022   1.694  -0.271
  0.014   0.197  -0.036  -0.014   0.001  -0.132  -0.029   0.006  -0.047   0.414  -5.542  -0.037  -0.380   0.033  -0.271   3.651
  0.001  -0.003  -0.002   0.001  -0.045  -0.006   0.003  -0.209  -0.380   0.026  -0.037  -2.071  -0.022   0.245  -0.016   0.025
  0.028   0.205  -0.080  -0.055   0.002  -0.291  -0.209   0.008  -0.125   0.878  -0.382  -0.022  -6.928   0.087  -0.590   0.269
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.328   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.320   1.617  10.166
    6        2.232   6.317   1.700  10.249
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.166
    9        2.252   6.327   1.772  10.351
   10        2.235   6.315   1.674  10.225
   11        2.231   6.302   1.674  10.207
   12        2.230   6.320   1.626  10.176
   13        2.232   6.324   1.624  10.180
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.625  10.170
   16        2.229   6.318   1.616  10.163
   17        2.230   6.319   1.619  10.168
   18        2.235   6.336   1.658  10.229
   19        2.233   6.327   1.649  10.209
   20        2.233   6.326   1.631  10.190
   21        2.233   6.326   1.631  10.191
   22        2.228   6.315   1.618  10.161
   23        2.228   6.314   1.614  10.156
   24        2.234   6.328   1.651  10.213
   25        2.229   6.318   1.612  10.159
   26        2.228   6.315   1.618  10.160
   27        2.252   6.329   1.773  10.354
   28        2.228   6.315   1.623  10.166
   29        2.230   6.321   1.626  10.177
   30        2.232   6.302   1.681  10.214
   31        2.229   6.318   1.617  10.165
   32        2.229   6.318   1.617  10.165
   33        2.236   6.316   1.676  10.228
   34        2.230   6.319   1.619  10.168
   35        2.231   6.323   1.623  10.177
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.576   3.529   0.000   5.105
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.618   3.348   0.000   4.966
   46        1.596   3.498   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.549   0.000   5.124
   49        1.575   3.551   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.131
   52        1.576   3.553   0.000   5.129
   53        1.576   3.547   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.126
   56        1.576   3.554   0.000   5.130
   57        1.576   3.530   0.000   5.106
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.552   0.000   5.128
   63        1.620   3.339   0.000   4.959
   64        1.576   3.553   0.000   5.129
   65        1.575   3.550   0.000   5.125
   66        1.583   3.563   0.000   5.146
   67        1.576   3.548   0.000   5.123
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.554   0.000   5.130
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.128
   73        1.578   3.558   0.000   5.135
   74        1.575   3.551   0.000   5.126
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.550   0.000   5.126
   78        1.577   3.554   0.000   5.130
   79        1.576   3.555   0.000   5.131
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.127
   87        1.577   3.548   0.000   5.126
   88        1.576   3.551   0.000   5.127
   89        1.577   3.551   0.000   5.128
   90        1.577   3.551   0.000   5.128
   91        1.577   3.553   0.000   5.130
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.547   0.000   5.122
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.575   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.578   3.565   0.000   5.144
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.563   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.834 476.297  57.831 725.962



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2       -0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.006   0.000   0.006
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1278: real time    0.1292
    FORLOC:  cpu time    0.0326: real time    0.0330
    FORHF :  cpu time  112.9901: real time  114.1005
    FORNL :  cpu time    0.7832: real time    0.7835
    STRESS:  cpu time    2.4298: real time    2.4307
    FORCOR:  cpu time    0.3451: real time    0.3453
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21490.22288-21458.45211-14971.57568   211.31702   288.56429   279.34249
  Hartree  7274.60838  7290.80279 11516.80296    88.88761   179.13289   176.24577
  E(xc)   -3311.09838 -3311.04619 -3309.96450     0.37707     0.21023     0.19027
  Local     -67.81782  -113.87142-10774.21745  -276.92817  -459.00305  -447.69407
  n-local -1039.82880 -1039.80253 -1036.40719    -2.55785    -2.08950    -2.06469
  augment  2306.33789  2306.16990  2301.96664    -1.28107     0.03370     0.04698
  Kinetic 15837.79203 15835.83380 15789.54579   -19.14816    -5.29906    -4.42680
  Fock    -2681.58309 -2681.49864 -2681.30059    -0.68434    -0.85648    -0.79990
  -------------------------------------------------------------------------------------
  Total      -2.56944    -2.62117     4.09321    -0.01790     0.69302     0.84004
  in kB      -3.35283    -3.42034     5.34118    -0.02335     0.90432     1.09616
  external pressure =       -0.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.875E+02 -.770E+01   0.116E+02 -.883E+02 0.805E+01   0.813E-01 -.271E+01 -.577E+00   0.977E-02 -.875E-02 -.561E-02
   0.156E+02 -.191E+03 0.127E+02   -.158E+02 0.188E+03 -.142E+02   -.410E-01 -.205E+01 -.160E+01   0.820E-02 0.176E-01 -.323E-02
   0.187E+03 -.121E+02 -.172E+02   -.185E+03 0.123E+02 0.188E+02   0.190E+01 0.172E+00 0.161E+01   -.116E-01 -.390E-02 -.306E-02
   0.290E+02 0.524E+02 0.677E+00   -.291E+02 -.524E+02 -.638E+00   0.578E-01 0.214E-01 0.109E+00   -.838E-03 -.353E-02 -.501E-02
   0.432E+02 -.461E+02 0.589E+00   -.430E+02 0.459E+02 -.582E+00   0.289E+00 -.232E+00 0.523E-01   -.759E-03 0.153E-01 -.111E-02
   -.881E+02 0.869E+01 0.232E+01   0.889E+02 -.871E+01 -.268E+01   0.268E+01 -.825E-01 0.498E+00   -.412E-02 -.434E-02 -.229E-02
   -.161E+02 0.157E+02 -.136E+01   0.163E+02 -.159E+02 0.136E+01   0.332E+00 -.263E+00 -.987E-02   -.494E-02 -.603E-02 -.330E-02
   -.531E+02 -.315E+02 -.864E+00   0.530E+02 0.316E+02 0.794E+00   0.561E-01 0.251E-02 -.452E-01   -.359E-02 0.943E-02 0.312E-03
   0.154E+02 0.820E+01 -.294E+03   -.159E+02 -.748E+01 0.292E+03   -.340E+00 0.153E+01 -.157E+01   0.608E-02 0.425E-02 0.541E-02
   -.110E+01 0.801E+02 -.152E+03   0.916E+00 -.820E+02 0.153E+03   -.109E+00 -.169E+01 0.115E+01   0.733E-02 -.149E-01 0.217E-02
   -.126E+01 -.106E+03 -.414E+02   0.104E+01 0.103E+03 0.405E+02   -.167E+00 -.234E+01 -.131E+00   0.118E-01 0.736E-02 0.352E-02
   0.443E+02 -.344E+02 -.453E+02   -.443E+02 0.344E+02 0.455E+02   -.120E+00 -.414E-01 0.948E-01   -.503E-02 0.545E-02 0.220E-02
   0.394E+02 0.294E+02 -.611E+02   -.395E+02 -.295E+02 0.608E+02   -.121E+00 -.170E+00 -.379E+00   -.643E-02 -.122E-01 0.519E-02
   0.261E+02 0.600E+01 -.166E+02   -.260E+02 -.598E+01 0.165E+02   0.259E+00 -.924E-01 0.158E-01   0.101E-03 0.476E-02 0.615E-02
   -.440E+02 -.222E+02 -.312E+02   0.439E+02 0.222E+02 0.316E+02   -.111E-01 0.649E-01 0.320E+00   -.596E-02 0.487E-02 0.202E-02
   -.179E+02 0.230E+02 -.307E+02   0.181E+02 -.231E+02 0.305E+02   0.695E-01 -.149E+00 -.660E-01   -.392E-02 -.732E-02 0.524E-02
   -.237E+02 0.202E+01 -.104E+02   0.237E+02 -.200E+01 0.104E+02   0.337E-01 -.122E-01 0.134E+00   -.407E-02 0.852E-02 0.458E-02
   0.296E+02 -.292E+02 0.127E+01   -.287E+02 0.284E+02 -.123E+01   0.524E+00 -.580E+00 -.568E-01   0.389E-02 0.220E-02 -.162E-02
   -.170E+01 0.207E+02 0.690E+01   0.112E+01 -.198E+02 -.654E+01   -.923E+00 0.635E+00 0.241E+00   0.811E-02 -.178E-01 -.214E-03
   0.193E+02 -.264E+01 -.163E+01   -.193E+02 0.265E+01 0.166E+01   0.257E-01 -.112E+00 0.136E+00   0.604E-02 0.650E-02 0.225E-02
   0.815E+01 -.231E+02 0.436E+01   -.812E+01 0.231E+02 -.427E+01   0.110E+00 -.153E-01 -.133E+00   -.682E-02 0.475E-02 0.490E-03
   0.270E+01 0.242E+02 0.166E+02   -.278E+01 -.239E+02 -.165E+02   -.151E+00 0.221E+00 0.138E+00   -.987E-02 -.116E-01 0.475E-02
   -.648E+00 0.139E+01 0.254E+00   0.720E+00 -.148E+01 -.345E+00   0.913E-01 -.177E-01 -.183E-02   -.871E-02 0.731E-02 0.587E-03
   -.186E+02 0.888E+00 -.413E+01   0.177E+02 -.320E+00 0.373E+01   -.689E+00 0.841E+00 -.248E+00   0.501E-02 0.158E-02 0.476E-02
   -.706E-01 0.597E+01 0.102E+01   0.282E+00 -.620E+01 -.955E+00   0.976E-01 -.118E+00 -.362E-02   0.593E-02 -.138E-01 0.372E-02
   -.197E+02 0.253E+00 -.163E+02   0.195E+02 -.827E-01 0.160E+02   -.104E+00 0.102E+00 -.180E+00   0.342E-02 0.130E-01 0.339E-02
   -.682E+01 -.168E+02 0.295E+03   0.604E+01 0.173E+02 -.292E+03   -.137E+01 0.302E+00 0.149E+01   0.164E-02 -.166E-01 -.482E-02
   0.222E+02 0.507E+02 0.305E+02   -.223E+02 -.506E+02 -.310E+02   0.665E-01 0.204E-01 -.385E+00   0.896E-02 -.582E-02 -.438E-02
   0.310E+02 -.471E+02 0.427E+02   -.310E+02 0.470E+02 -.429E+02   0.473E-01 0.335E-01 -.203E+00   0.358E-02 0.939E-02 -.366E-02
   0.114E+03 -.707E+00 0.398E+02   -.111E+03 0.991E+00 -.389E+02   0.250E+01 0.142E+00 0.387E-01   -.780E-02 -.807E-02 -.546E-02
   -.306E+00 0.232E+02 0.981E+01   0.299E+00 -.233E+02 -.984E+01   0.167E+00 -.187E-01 -.141E+00   -.749E-02 -.284E-02 -.200E-02
   -.505E+01 -.237E+02 0.172E+02   0.503E+01 0.235E+02 -.172E+02   0.892E-01 -.128E+00 -.132E-01   -.637E-02 0.112E-01 -.362E-02
   -.824E+02 0.188E+00 0.150E+03   0.843E+02 -.695E-01 -.152E+03   0.175E+01 0.700E-01 -.116E+01   0.462E-02 -.140E-01 -.558E-02
   -.225E+02 0.194E+02 0.345E+02   0.227E+02 -.195E+02 -.344E+02   0.268E+00 -.216E+00 0.103E+00   0.312E-02 0.133E-02 -.501E-02
   -.323E+02 -.381E+02 0.627E+02   0.324E+02 0.382E+02 -.623E+02   0.146E+00 0.127E+00 0.367E+00   0.372E-02 0.159E-01 0.280E-02
   0.108E+02 0.711E+01 -.133E+03   -.113E+02 -.613E+01 0.137E+03   0.480E+00 -.804E+00 -.321E+01   -.198E-03 -.424E-02 0.368E-02
   0.790E+00 0.926E+02 0.763E+02   -.855E+00 -.102E+03 -.834E+02   0.395E-01 0.791E+01 0.627E+01   0.896E-02 -.265E-02 0.438E-02
   0.845E+01 -.363E+02 0.672E+02   -.837E+01 0.340E+02 -.755E+02   -.920E-01 0.199E+01 0.720E+01   0.119E-01 0.929E-02 0.675E-03
   0.478E+02 -.215E+01 0.632E+02   -.488E+02 0.198E+01 -.707E+02   0.908E+00 0.138E+00 0.654E+01   -.127E-02 -.383E-02 -.344E-03
   0.121E+02 0.181E+02 0.878E+02   -.120E+02 -.188E+02 -.951E+02   -.791E-01 0.605E+00 0.638E+01   -.595E-02 -.106E-02 0.667E-02
   0.933E+01 -.842E+01 0.878E+02   -.858E+01 0.808E+01 -.951E+02   -.638E+00 0.257E+00 0.643E+01   -.636E-02 0.912E-02 0.279E-02
   -.327E+02 0.253E+01 0.723E+02   0.330E+02 -.243E+01 -.793E+02   -.233E+00 -.656E-01 0.604E+01   0.881E-03 0.108E-03 0.226E-02
   -.100E+02 0.140E+02 0.962E+02   0.101E+02 -.145E+02 -.104E+03   -.163E-01 0.474E+00 0.662E+01   -.181E-02 -.475E-02 0.160E-02
   -.153E+02 -.147E+02 0.921E+02   0.149E+02 0.149E+02 -.997E+02   0.304E+00 -.133E+00 0.660E+01   -.152E-02 0.299E-02 0.290E-02
   0.178E+03 0.787E+02 -.115E+02   -.217E+03 -.116E+03 0.608E+01   0.341E+02 0.326E+02 0.469E+01   0.202E-02 -.529E-02 -.106E-01
   -.250E+02 0.278E+03 -.179E+03   0.257E+02 -.297E+03 0.191E+03   -.650E+00 0.165E+02 -.109E+02   0.390E-02 -.625E-02 -.543E-02
   0.139E+01 0.552E+02 -.762E+02   -.147E+01 -.650E+02 0.813E+02   0.659E-01 0.855E+01 -.446E+01   0.246E-02 0.541E-02 -.552E-02
   0.630E+02 -.336E+02 -.120E+03   -.655E+02 0.331E+02 0.128E+03   0.222E+01 0.388E+00 -.677E+01   -.468E-02 0.491E-02 0.725E-03
   0.867E+02 0.354E+02 -.122E+03   -.902E+02 -.345E+02 0.129E+03   0.302E+01 -.736E+00 -.621E+01   -.420E-02 -.643E-02 -.476E-02
   0.168E+02 0.788E+01 -.102E+03   -.174E+02 -.854E+01 0.110E+03   0.515E+00 0.540E+00 -.665E+01   0.881E-02 0.731E-02 -.673E-03
   -.275E+02 -.228E+02 -.107E+03   0.259E+02 0.233E+02 0.115E+03   0.150E+01 -.390E+00 -.664E+01   -.710E-02 0.437E-02 -.919E-03
   -.205E+02 0.280E+02 -.103E+03   0.196E+02 -.286E+02 0.110E+03   0.799E+00 0.561E+00 -.616E+01   0.736E-02 -.531E-02 -.405E-03
   -.149E+02 0.404E+01 -.107E+03   0.149E+02 -.474E+01 0.114E+03   -.792E-01 0.619E+00 -.685E+01   -.807E-03 0.466E-02 0.257E-02
   -.130E+02 -.841E+01 0.140E+03   0.123E+02 0.860E+01 -.144E+03   0.644E+00 -.128E+00 0.385E+01   0.249E-02 -.126E-01 -.691E-02
   -.755E+01 0.359E+02 -.692E+02   0.787E+01 -.363E+02 0.759E+02   -.250E+00 0.405E+00 -.581E+01   0.628E-02 -.117E-01 -.157E-02
   0.273E+01 -.490E+02 -.630E+02   -.257E+01 0.499E+02 0.704E+02   -.127E+00 -.813E+00 -.649E+01   0.261E-02 0.319E-02 0.137E-02
   0.323E+02 -.850E+01 -.672E+02   -.295E+02 0.839E+01 0.753E+02   -.245E+01 0.124E+00 -.707E+01   -.821E-02 -.903E-02 -.429E-02
   0.101E+02 0.155E+02 -.936E+02   -.966E+01 -.150E+02 0.101E+03   -.346E+00 -.464E+00 -.665E+01   -.178E-02 -.242E-02 -.417E-02
   0.909E+01 -.830E+01 -.901E+02   -.881E+01 0.741E+01 0.976E+02   -.242E+00 0.781E+00 -.652E+01   0.416E-02 0.555E-02 -.507E-02
   -.947E+02 -.158E+01 -.746E+02   0.104E+03 0.172E+01 0.815E+02   -.830E+01 -.116E+00 -.605E+01   -.276E-02 -.802E-02 -.281E-02
   -.166E+02 0.890E+01 -.956E+02   0.177E+02 -.875E+01 0.103E+03   -.901E+00 -.157E+00 -.653E+01   -.357E-02 0.895E-02 -.244E-02
   -.171E+02 -.718E+01 -.876E+02   0.176E+02 0.658E+01 0.950E+02   -.515E+00 0.535E+00 -.643E+01   -.267E-02 0.297E-02 -.515E-03
   -.774E+02 -.187E+03 -.491E+01   0.113E+03 0.229E+03 0.106E+02   -.312E+02 -.360E+02 -.493E+01   -.132E-02 0.323E-02 0.243E-02
   0.237E+02 0.321E+02 0.107E+03   -.241E+02 -.308E+02 -.114E+03   0.343E+00 -.113E+01 0.678E+01   0.471E-02 -.541E-02 -.888E-02
   0.301E+02 -.618E+02 0.121E+03   -.294E+02 0.641E+02 -.129E+03   -.651E+00 -.200E+01 0.693E+01   0.706E-03 0.442E-02 -.126E-02
   -.507E+02 -.227E+01 0.753E+02   0.602E+02 0.246E+01 -.805E+02   -.828E+01 -.194E+00 0.454E+01   -.991E-02 0.426E-02 -.262E-02
   -.502E+01 0.176E+02 0.105E+03   0.590E+01 -.181E+02 -.113E+03   -.762E+00 0.402E+00 0.675E+01   -.716E-03 -.959E-02 -.121E-02
   -.856E+01 -.188E+02 0.102E+03   0.947E+01 0.195E+02 -.109E+03   -.799E+00 -.629E+00 0.664E+01   -.139E-03 0.470E-02 0.858E-03
   -.278E+03 0.266E+02 0.177E+03   0.296E+03 -.275E+02 -.189E+03   -.164E+02 0.856E+00 0.108E+02   0.338E-02 -.138E-01 0.109E-03
   -.302E+02 0.192E+02 0.101E+03   0.311E+02 -.182E+02 -.108E+03   -.767E+00 -.858E+00 0.592E+01   -.105E-02 -.321E-02 0.132E-02
   -.405E+02 -.899E+02 0.119E+03   0.401E+02 0.936E+02 -.126E+03   0.302E+00 -.324E+01 0.606E+01   0.705E-02 0.112E-01 -.258E-02
   0.136E+01 -.455E+02 0.173E+03   -.289E+00 0.468E+02 -.182E+03   -.967E+00 -.120E+01 0.854E+01   0.321E-02 -.249E-02 -.695E-02
   -.149E+02 0.337E+02 0.164E+03   0.169E+02 -.334E+02 -.172E+03   -.173E+01 -.195E+00 0.675E+01   0.376E-02 -.368E-02 -.480E-06
   0.126E+02 0.188E+01 0.101E+03   -.129E+02 -.162E+01 -.107E+03   0.196E+00 -.238E+00 0.516E+01   0.322E-02 0.550E-02 -.323E-02
   0.350E+02 -.209E+02 0.125E+03   -.373E+02 0.208E+02 -.133E+03   0.207E+01 0.134E+00 0.710E+01   -.490E-02 0.185E-02 0.135E-02
   0.383E+02 0.172E+02 0.106E+03   -.409E+02 -.169E+02 -.112E+03   0.219E+01 -.266E+00 0.562E+01   -.540E-02 -.595E-02 0.168E-02
   0.200E+01 0.492E+01 0.102E+03   -.255E+01 -.519E+01 -.109E+03   0.509E+00 0.228E+00 0.601E+01   -.638E-02 -.110E-02 0.385E-02
   -.161E+02 -.312E+02 0.157E+03   0.151E+02 0.323E+02 -.166E+03   0.951E+00 -.992E+00 0.760E+01   -.706E-03 0.367E-02 -.161E-02
   0.126E+01 0.318E+02 0.130E+03   -.331E+01 -.325E+02 -.136E+03   0.180E+01 0.623E+00 0.567E+01   -.325E-02 -.102E-01 -.227E-02
   -.946E+01 0.644E+00 0.115E+03   0.942E+01 -.640E+00 -.123E+03   0.391E-01 0.195E-01 0.673E+01   0.346E-02 0.780E-02 0.333E-02
   -.193E+02 -.923E+01 -.134E+03   0.206E+02 0.986E+01 0.149E+03   -.111E+01 -.534E+00 -.129E+02   -.858E-02 -.294E-02 -.304E-02
   0.411E+01 0.591E+01 -.716E+02   -.391E+01 -.532E+01 0.763E+02   -.178E+00 -.533E+00 -.410E+01   0.701E-02 0.262E-02 -.223E-02
   0.108E+02 0.502E+01 -.864E+02   -.107E+02 -.625E+01 0.925E+02   -.898E-01 0.108E+01 -.537E+01   0.404E-02 0.286E-02 -.173E-02
   0.221E+02 -.914E+01 -.908E+02   -.229E+02 0.961E+01 0.989E+02   0.675E+00 -.426E+00 -.703E+01   -.772E-02 -.269E-02 0.138E-02
   -.400E+01 0.530E+01 -.908E+02   0.438E+01 -.490E+01 0.974E+02   -.304E+00 -.334E+00 -.579E+01   -.118E-01 -.818E-03 0.307E-02
   -.746E+01 -.285E+01 -.993E+02   0.810E+01 0.276E+01 0.107E+03   -.573E+00 0.607E-01 -.652E+01   0.370E-02 0.843E-02 -.924E-03
   -.627E+00 -.173E+02 -.654E+02   0.708E+00 0.189E+02 0.704E+02   -.934E-01 -.136E+01 -.445E+01   0.212E-02 -.655E-02 0.393E-02
   -.496E+01 0.766E+01 -.103E+03   0.511E+01 -.785E+01 0.110E+03   -.163E+00 0.159E+00 -.654E+01   0.479E-02 -.214E-02 -.421E-02
   -.522E+01 -.168E+02 -.115E+03   0.494E+01 0.184E+02 0.124E+03   0.248E+00 -.139E+01 -.783E+01   -.143E-02 0.753E-02 -.932E-03
   0.455E+02 -.376E+01 -.169E+03   -.471E+02 0.293E+01 0.179E+03   0.142E+01 0.736E+00 -.831E+01   0.384E-02 0.591E-02 -.273E-02
   0.312E+02 0.159E+02 -.157E+03   -.324E+02 -.149E+02 0.165E+03   0.109E+01 -.921E+00 -.761E+01   0.651E-04 -.102E-01 0.124E-02
   0.170E+02 -.330E+02 -.124E+03   -.166E+02 0.353E+02 0.133E+03   -.307E+00 -.202E+01 -.710E+01   0.271E-02 0.553E-02 0.770E-03
   0.144E+01 -.119E+02 -.102E+03   -.196E+01 0.120E+02 0.108E+03   0.443E+00 0.131E-01 -.525E+01   -.640E-02 -.110E-02 0.571E-03
   0.719E+00 0.689E+01 -.113E+03   -.959E+00 -.655E+01 0.120E+03   0.227E+00 -.323E+00 -.670E+01   -.770E-02 -.160E-03 0.486E-02
   -.566E+01 0.494E-01 -.101E+03   0.613E+01 0.304E+00 0.108E+03   -.405E+00 -.325E+00 -.597E+01   -.789E-02 0.877E-03 -.292E-04
   -.336E+02 0.140E+02 -.163E+03   0.333E+02 -.160E+02 0.171E+03   0.285E+00 0.172E+01 -.676E+01   0.185E-02 -.171E-03 0.197E-02
   -.290E+02 -.284E+01 -.129E+03   0.295E+02 0.500E+01 0.135E+03   -.429E+00 -.191E+01 -.562E+01   0.233E-02 -.144E-02 0.831E-02
   -.150E+02 -.358E+02 -.105E+03   0.145E+02 0.382E+02 0.112E+03   0.357E+00 -.212E+01 -.563E+01   0.411E-03 0.111E-01 0.288E-02
   0.824E+01 0.220E+02 0.136E+03   -.900E+01 -.236E+02 -.150E+03   0.685E+00 0.138E+01 0.128E+02   0.199E-02 0.687E-02 -.763E-03
   0.167E+02 -.336E+01 0.675E+02   -.185E+02 0.374E+01 -.726E+02   0.157E+01 -.324E+00 0.445E+01   0.324E-02 -.104E-01 0.260E-02
   0.560E+01 -.199E+02 0.930E+02   -.572E+01 0.207E+02 -.101E+03   0.993E-01 -.712E+00 0.718E+01   0.654E-02 0.123E-01 -.223E-02
   -.420E+01 -.107E+02 0.891E+02   0.521E+01 0.105E+02 -.954E+02   -.852E+00 0.180E+00 0.547E+01   -.535E-03 0.153E-02 -.320E-02
   0.185E+02 0.925E+01 0.116E+03   -.204E+02 -.928E+01 -.125E+03   0.158E+01 0.534E-01 0.777E+01   -.581E-02 -.136E-01 0.558E-02
   0.357E+01 0.501E+01 0.995E+02   -.352E+01 -.527E+01 -.107E+03   -.779E-01 0.210E+00 0.648E+01   0.328E-02 0.806E-02 0.695E-02
   -.217E+01 -.718E+01 0.730E+02   0.122E+01 0.711E+01 -.777E+02   0.810E+00 0.622E-01 0.413E+01   -.319E-02 0.681E-02 0.680E-02
   -.672E+01 0.736E+01 0.101E+03   0.682E+01 -.760E+01 -.109E+03   -.651E-01 0.214E+00 0.643E+01   -.575E-02 -.748E-02 0.907E-02
   -.836E+01 0.774E+01 0.914E+02   0.836E+01 -.834E+01 -.979E+02   0.106E-01 0.508E+00 0.570E+01   0.415E-02 0.168E-02 0.801E-02
 -----------------------------------------------------------------------------------------------
   0.285E+02 -.269E+02 -.141E+01   0.270E-12 0.192E-12 -.412E-12   -.111E+02 0.110E+02 0.391E+00   -.708E-02 -.168E-02 0.307E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02380      5.49205      2.36940         0.019577      0.026268      0.065183
      0.01428      9.19917      2.42624         0.000323      0.004187      0.007702
      4.02364      1.90345      2.34478         0.061515     -0.013452      0.010479
      3.79480      5.65926      2.39019        -0.019426     -0.010110      0.019080
      3.80147      9.44192      2.38949         0.037650     -0.000625      0.005661
      7.73295      1.89265      2.39941        -0.046972      0.000284      0.032492
      7.59072      5.65195      2.39202        -0.024170      0.012723      0.011365
      7.58530      9.45079      2.39182        -0.052101     -0.013583     -0.059453
     11.27574      0.04235      9.31511        -0.012254     -0.018690     -0.033113
     11.29139      3.60189      0.05769        -0.012017     -0.010208      0.012645
     -0.00041      7.47047     -0.01515        -0.001812     -0.014001     -0.005483
      3.77488     -0.00055     -0.01267        -0.010106      0.000241     -0.002915
      3.75716      3.77602      9.55849         0.053454      0.021501      0.001901
      3.80624      7.55405      0.01004        -0.041938     -0.002177     -0.029239
      7.52667      0.01239      0.00349         0.010439     -0.020835      0.006264
      7.55512      3.77597     -0.00258        -0.019359     -0.003731     -0.041814
      7.56790      7.56032      0.01781        -0.010618     -0.007616     -0.014477
      1.95004     11.25862      7.17326         0.021953      0.006062      0.039640
      1.83238      3.87797      7.24886        -0.016889     -0.022117      0.019173
      1.90707      7.55919      7.21522         0.003783      0.056134     -0.003681
      5.65509      0.01233      7.13773         0.002059     -0.033495      0.064277
      5.64551      3.80149      7.19244         0.033895      0.000219      0.012788
      5.68483      7.55546      7.18261        -0.011888      0.009071     -0.040901
      9.33624      0.06264      7.10927         0.040696     -0.024121      0.021689
      9.43008      3.78575      7.17819         0.013718     -0.051673      0.030624
      9.43612      7.56864      7.16854        -0.018290      0.049773     -0.043314
      1.86428      1.93634      5.04285        -0.061847      0.017768     -0.025623
      1.91128      5.68474      4.77050        -0.022370      0.032721     -0.026345
      1.91406      9.43514      4.77952         0.012665      0.002042      0.033223
      5.77116      1.91457      4.78787         0.048147      0.035661      0.001423
      5.68797      5.66737      4.76954        -0.025603      0.035082     -0.011573
      5.68472      9.43326      4.77102        -0.014701     -0.039113      0.001088
      9.63282      1.92257      4.71727        -0.028221     -0.010969     -0.021525
      9.47301      5.65719      4.78800         0.021829      0.049173     -0.044351
      9.46050      9.45793      4.80156         0.005239     -0.030397      0.044935
     11.27710      1.80170      0.08221         0.026660      0.055879      0.054743
     -0.00208      5.71341      0.35263        -0.011211     -0.019052      0.018662
     -0.00371      9.65862      0.64487        -0.009723     -0.060385      0.002295
      3.78870      1.89035      0.36216         0.002587     -0.016643      0.001292
      3.78697      5.67388      0.41787         0.013603      0.045541     -0.019603
      3.82189      9.44818      0.41633        -0.000479     -0.047325      0.014966
      7.60196      1.89219      0.40551        -0.013989      0.021826     -0.010810
      7.56937      5.67971      0.41800        -0.000800     -0.031838     -0.004693
      7.53933      9.44527      0.41683        -0.011027      0.006263      0.002968
      0.52440      0.52655      2.27531        -0.012357      0.033598      0.035164
      0.06089      3.78675      1.89494        -0.001894     -0.035381     -0.000695
      0.01009      7.49818      1.99974        -0.003412      0.002565     -0.000209
      3.73899      0.02454      1.96540         0.012408      0.020174     -0.033223
      3.71536      3.75879      1.97398         0.017543      0.033807     -0.002694
      3.77742      7.56371      1.99093        -0.007286     -0.045062     -0.028807
      7.54653      0.00952      1.96669         0.034465     -0.030988     -0.006892
      7.58837      3.77902      1.98274        -0.008309      0.035627     -0.024947
      7.58925      7.56400      1.99789        -0.004760      0.008194     -0.018118
      0.10686      1.92300      4.66552         0.085664      0.022533     -0.017798
      0.02418      5.60785      4.37207         0.032434      0.043224      0.001062
      0.02174      9.42614      4.41165         0.010215      0.021981     -0.003883
      3.54638      1.90983      4.11573         0.057576      0.012013      0.039282
      3.79193      5.69537      4.36151        -0.006503     -0.014980      0.027820
      3.79131      9.40261      4.35744         0.001450      0.006108      0.022870
      7.52204      1.91418      4.42944        -0.038445     -0.006510      0.003005
      7.56053      5.66666      4.36907        -0.010743     -0.020538      0.016506
      7.56468      9.42805      4.36245        -0.047337      0.018441      0.007513
      1.34749      1.38888      2.43822        -0.003644     -0.015059      0.011703
      1.90941      5.66685      2.80728        -0.027524     -0.007062      0.050030
      1.88893      9.47686      2.81141        -0.013604      0.016936     -0.007069
      5.72706      1.90990      2.78398        -0.003187     -0.028945     -0.002535
      5.67486      5.63955      2.78821         0.008489      0.029419      0.015970
      5.67585      9.47061      2.78944        -0.007760     -0.003172      0.021776
      9.43570      1.83476      2.88085         0.041418      0.004516     -0.030427
      9.45690      5.64334      2.80196        -0.011108      0.001672     -0.029060
      9.47577      9.52471      2.80035         0.006635     -0.025259      0.017236
      1.95603     -0.01125      5.22585        -0.042822     -0.028694      0.023359
      1.95768      3.82489      5.26894        -0.017803      0.046634     -0.021779
      1.89827      7.55229      5.20692        -0.002979     -0.002154      0.020423
      5.60220      0.01644      5.16544         0.005822      0.014116      0.012941
      5.59889      3.78372      5.18478        -0.004514      0.001476     -0.008857
      5.66734      7.55416      5.19605         0.025775     -0.011765     -0.009342
      9.42962      0.02086      5.17233         0.015404     -0.016881     -0.005595
      9.42878      3.78575      5.19487         0.001264     -0.006864      0.024807
      9.46083      7.55233      5.18738        -0.005096      0.034761     -0.033242
      1.94207      1.89648      6.87072         0.024006      0.009950      0.001913
      1.88960      5.70793      6.81180         0.001285     -0.035796     -0.016921
      1.92892      9.41959      6.78018        -0.022937      0.008115     -0.034361
      5.64378      1.90456      6.74642        -0.012449     -0.024990     -0.022220
      5.68509      5.66997      6.76131         0.015257      0.017083     -0.012002
      5.69761      9.44131      6.74649        -0.019506     -0.006701      0.015126
      9.43597      1.90005      6.80611        -0.022975      0.046145     -0.023678
      9.44742      5.68087      6.75964        -0.025715     -0.014517      0.050238
      9.39980      9.43990      6.74485         0.010330      0.004345     -0.037278
      1.90660     -0.04375      9.12517         0.011555      0.016649      0.002374
      1.87591      3.79749      9.18837         0.000632     -0.019215     -0.012554
      1.89567      7.62771      9.18539         0.007822     -0.008651     -0.017375
      5.66475      0.01349      9.14160        -0.026900      0.022524     -0.006440
      5.66635      3.79117      9.17938         0.008306     -0.030357     -0.018419
      5.67990      7.56790      9.17359        -0.006677     -0.021236     -0.010645
      9.38751     11.27223      9.09629         0.034548      0.006944     -0.016781
      9.43054      3.80925      9.16048         0.006183     -0.016675     -0.008306
      9.45160      7.63241      9.17501        -0.004324     -0.007160      0.010482
     -0.00368     11.26517      7.48971         0.023689     -0.019372     -0.027194
     -0.00330      3.80204      7.55274         0.025296     -0.007625     -0.001826
      0.00798      7.57829      7.60588        -0.003834     -0.006983      0.055242
      3.79526     11.29449      7.56974         0.026212      0.019336      0.020075
      3.78026      3.81641      7.61729        -0.024968      0.002546     -0.008458
      3.79854      7.54748      7.61140        -0.033247     -0.016891     -0.006912
      7.51309      0.02829      7.54619        -0.022255      0.002301     -0.011063
      7.53739      3.78133      7.59671         0.015617      0.001150     -0.002129
      7.56154      7.53802      7.60734         0.007587     -0.015663     -0.024827
 -----------------------------------------------------------------------------------
    total drift:                                0.023589      0.058534     -0.140204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.26937035 eV

  energy  without entropy=    -1176.26937035  energy(sigma->0) =    -1176.26937035
 
 d Force = 0.4836992E-02[ 0.246E-02, 0.721E-02]  d Energy = 0.4863378E-02-0.264E-04
 d Force = 0.1222635E+01[ 0.121E+01, 0.124E+01]  d Ewald  = 0.1222635E+01-0.148E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8005: real time    2.8132


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.004863  1 .order   -0.004837   -0.007213   -0.002461
  (g-gl).g = 0.123E-01      g.g   = 0.126E-01  gl.gl    = 0.118E-01
 g(Force)  = 0.126E-01   g(Stress)= 0.000E+00 ortho     = 0.471E-04
 gamma     =   1.03960
 trial     =   0.57110
 opt step  =   0.86689  (harmonic =   0.86689) maximal distance =0.00539873
 next E    = -1176.269981   (d E  =  -0.00547)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0591
    FEWALD:  cpu time    0.0024: real time    0.0029

 real space projection operators:
  total allocation   :      26268.47 KBytes
  max/ min on nodes  :       2199.77       2181.09

    ORTHCH:  cpu time    0.3173: real time    0.3232
     LOOP+:  cpu time  492.3341: real time  499.8523


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3145: real time    0.3507
    SETDIJ:  cpu time    2.4317: real time    2.4582
     EDDAV:  cpu time   57.5561: real time   58.1477
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1228
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.4268: real time   61.0820

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6716240E-02  (-0.3735392E-01)
 number of electron     851.9999991 magnetization       0.0000001
 augmentation part      163.9812987 magnetization       0.0004645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34931400
  -Hartree energ DENC   =    -26081.45679185
  -exchange      EXHF   =      2658.02113431
  -V(xc)+E(xc)   XCENC  =      3214.43269677
  PAW double counting   =    104481.46032954  -103520.93887176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.24896368
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26265779 eV

  energy without entropy =    -1176.26265779  energy(sigma->0) =    -1176.26265779
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3204: real time    0.3221
    SETDIJ:  cpu time    2.4279: real time    2.4383
     EDDAV:  cpu time   57.8689: real time   58.4394
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1234
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   60.7435: real time   61.3265

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.6933190E-02  (-0.3320395E-02)
 number of electron     851.9999991 magnetization       0.0000001
 augmentation part      163.9815087 magnetization       0.0004542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34931400
  -Hartree energ DENC   =    -26081.49474064
  -exchange      EXHF   =      2658.03141399
  -V(xc)+E(xc)   XCENC  =      3214.43465458
  PAW double counting   =    104481.77220821  -103521.25386703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.22706897
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26959098 eV

  energy without entropy =    -1176.26959098  energy(sigma->0) =    -1176.26959098
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3223
    SETDIJ:  cpu time    2.4891: real time    2.4970
     EDDAV:  cpu time   58.9988: real time   59.6226
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1243: real time    0.1268
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9334: real time   62.5710

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.4237358E-03  (-0.3028764E-03)
 number of electron     851.9999990 magnetization       0.0000001
 augmentation part      163.9816519 magnetization       0.0004516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34931400
  -Hartree energ DENC   =    -26081.49414118
  -exchange      EXHF   =      2658.03538129
  -V(xc)+E(xc)   XCENC  =      3214.43643376
  PAW double counting   =    104481.59209448  -103521.08105388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.22653807
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27001471 eV

  energy without entropy =    -1176.27001471  energy(sigma->0) =    -1176.27001471
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3196: real time    0.3316
    SETDIJ:  cpu time    2.4240: real time    2.4446
     EDDAV:  cpu time   58.5885: real time   60.2541
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1207
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4525: real time   63.1533

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.2643162E-04  (-0.1969529E-04)
 number of electron     851.9999990 magnetization       0.0000001
 augmentation part      163.9815038 magnetization       0.0004523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34931400
  -Hartree energ DENC   =    -26081.48987071
  -exchange      EXHF   =      2658.03158879
  -V(xc)+E(xc)   XCENC  =      3214.43672763
  PAW double counting   =    104481.40693465  -103520.90006888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.22310865
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26998828 eV

  energy without entropy =    -1176.26998828  energy(sigma->0) =    -1176.26998828
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3151: real time    0.3234
    SETDIJ:  cpu time    2.4170: real time    2.4336
     EDDAV:  cpu time   57.8747: real time   58.2099
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.6076: real time   60.9678

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.7146838E-05  (-0.4091110E-05)
 number of electron     851.9999990 magnetization       0.0000001
 augmentation part      163.9815038 magnetization       0.0004523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34931400
  -Hartree energ DENC   =    -26081.48618515
  -exchange      EXHF   =      2658.02987678
  -V(xc)+E(xc)   XCENC  =      3214.43650656
  PAW double counting   =    104481.34642997  -103520.84072481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.22369337
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26998114 eV

  energy without entropy =    -1176.26998114  energy(sigma->0) =    -1176.26998114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0850       2 -72.0733       3 -72.0727       4 -72.4794       5 -72.5180
       6 -72.0832       7 -72.4302       8 -72.4780       9 -72.0255      10 -72.0479
      11 -72.4141      12 -72.4981      13 -72.4326      14 -72.5005      15 -72.4523
      16 -72.4161      17 -72.4519      18 -72.4664      19 -72.3612      20 -72.4723
      21 -72.4778      22 -72.4618      23 -72.5148      24 -72.3503      25 -72.3682
      26 -72.4626      27 -72.0205      28 -72.4607      29 -72.5006      30 -72.4073
      31 -72.4580      32 -72.5055      33 -72.0431      34 -72.3921      35 -72.4365
      36 -63.8651      37 -64.0964      38 -64.1364      39 -64.1483      40 -64.1651
      41 -64.1854      42 -64.0958      43 -64.1073      44 -64.1130      45 -68.9445
      46 -63.9001      47 -64.6558      48 -64.1929      49 -64.1547      50 -64.1779
      51 -64.1372      52 -64.0988      53 -64.1136      54 -63.8814      55 -64.0662
      56 -64.1435      57 -64.1506      58 -64.1150      59 -64.1934      60 -64.1238
      61 -64.1011      62 -64.1828      63 -68.9475      64 -64.1229      65 -64.2131
      66 -64.6583      67 -64.1177      68 -64.1731      69 -63.8957      70 -64.0911
      71 -64.1559      72 -64.2038      73 -64.1564      74 -64.1266      75 -64.1884
      76 -64.1459      77 -64.1404      78 -64.1275      79 -64.0312      80 -64.0615
      81 -64.4177      82 -64.2529      83 -64.3187      84 -64.1969      85 -64.1612
      86 -64.1764      87 -63.9669      88 -64.0679      89 -64.0903      90 -64.1915
      91 -64.1276      92 -64.1600      93 -64.1328      94 -64.0752      95 -64.1582
      96 -64.1404      97 -64.0214      98 -64.1492      99 -64.4311     100 -63.9742
     101 -64.1998     102 -64.3127     103 -64.1060     104 -64.1752     105 -64.2591
     106 -64.0514     107 -64.1596
 
 
 
 E-fermi :   2.4018     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.4018375833

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4919      1.00000
      2     -58.4787      1.00000
      3     -58.4697      1.00000
      4     -58.4682      1.00000
      5     -58.4651      1.00000
      6     -58.4575      1.00000
      7     -58.4468      1.00000
      8     -58.4434      1.00000
      9     -58.4430      1.00000
     10     -58.4416      1.00000
     11     -58.4385      1.00000
     12     -58.4284      1.00000
     13     -58.4276      1.00000
     14     -58.4173      1.00000
     15     -58.4141      1.00000
     16     -58.4124      1.00000
     17     -58.4103      1.00000
     18     -58.3984      1.00000
     19     -58.3959      1.00000
     20     -58.3928      1.00000
     21     -58.3912      1.00000
     22     -58.3905      1.00000
     23     -58.3718      1.00000
     24     -58.3535      1.00000
     25     -58.3380      1.00000
     26     -58.3287      1.00000
     27     -58.3223      1.00000
     28     -58.1240      1.00000
     29     -58.1223      1.00000
     30     -58.0858      1.00000
     31     -58.0842      1.00000
     32     -58.0639      1.00000
     33     -58.0607      1.00000
     34     -58.0295      1.00000
     35     -58.0283      1.00000
     36     -33.3156      1.00000
     37     -33.2906      1.00000
     38     -33.2796      1.00000
     39     -33.2595      1.00000
     40     -33.2580      1.00000
     41     -33.2553      1.00000
     42     -33.2340      1.00000
     43     -33.2291      1.00000
     44     -33.2108      1.00000
     45     -33.2100      1.00000
     46     -33.2039      1.00000
     47     -33.2025      1.00000
     48     -33.2000      1.00000
     49     -33.1919      1.00000
     50     -33.1843      1.00000
     51     -33.1710      1.00000
     52     -33.1644      1.00000
     53     -33.1613      1.00000
     54     -33.1508      1.00000
     55     -33.1406      1.00000
     56     -33.1324      1.00000
     57     -33.1224      1.00000
     58     -33.1194      1.00000
     59     -33.1180      1.00000
     60     -33.1125      1.00000
     61     -33.1088      1.00000
     62     -33.0985      1.00000
     63     -33.0926      1.00000
     64     -33.0898      1.00000
     65     -33.0859      1.00000
     66     -33.0840      1.00000
     67     -33.0734      1.00000
     68     -33.0708      1.00000
     69     -33.0684      1.00000
     70     -33.0659      1.00000
     71     -33.0637      1.00000
     72     -33.0535      1.00000
     73     -33.0509      1.00000
     74     -33.0493      1.00000
     75     -33.0450      1.00000
     76     -33.0389      1.00000
     77     -33.0377      1.00000
     78     -33.0336      1.00000
     79     -33.0285      1.00000
     80     -33.0276      1.00000
     81     -33.0233      1.00000
     82     -33.0221      1.00000
     83     -33.0134      1.00000
     84     -33.0101      1.00000
     85     -33.0069      1.00000
     86     -32.9997      1.00000
     87     -32.9968      1.00000
     88     -32.9928      1.00000
     89     -32.9908      1.00000
     90     -32.9870      1.00000
     91     -32.9786      1.00000
     92     -32.9724      1.00000
     93     -32.9666      1.00000
     94     -32.9595      1.00000
     95     -32.9583      1.00000
     96     -32.9488      1.00000
     97     -32.9464      1.00000
     98     -32.9440      1.00000
     99     -32.9423      1.00000
    100     -32.9345      1.00000
    101     -32.9292      1.00000
    102     -32.9226      1.00000
    103     -32.9165      1.00000
    104     -32.9141      1.00000
    105     -32.9126      1.00000
    106     -32.9044      1.00000
    107     -32.9016      1.00000
    108     -32.8971      1.00000
    109     -32.8884      1.00000
    110     -32.8858      1.00000
    111     -32.8824      1.00000
    112     -32.8786      1.00000
    113     -32.8776      1.00000
    114     -32.8659      1.00000
    115     -32.8603      1.00000
    116     -32.8577      1.00000
    117     -32.8542      1.00000
    118     -32.8490      1.00000
    119     -32.8421      1.00000
    120     -32.8151      1.00000
    121     -32.7899      1.00000
    122     -32.7730      1.00000
    123     -32.7689      1.00000
    124     -32.7633      1.00000
    125     -32.7140      1.00000
    126     -32.7121      1.00000
    127     -32.6913      1.00000
    128     -32.6899      1.00000
    129     -32.6875      1.00000
    130     -32.6816      1.00000
    131     -32.6762      1.00000
    132     -32.6703      1.00000
    133     -32.6682      1.00000
    134     -32.6612      1.00000
    135     -32.6373      1.00000
    136     -32.6298      1.00000
    137     -32.6145      1.00000
    138     -32.6004      1.00000
    139     -32.5660      1.00000
    140     -32.5605      1.00000
    141     -26.6582      1.00000
    142     -17.1669      1.00000
    143     -16.8060      1.00000
    144     -16.7973      1.00000
    145     -16.7699      1.00000
    146     -16.7023      1.00000
    147     -16.5824      1.00000
    148     -16.5731      1.00000
    149     -16.5197      1.00000
    150     -16.4978      1.00000
    151     -16.4602      1.00000
    152     -16.4239      1.00000
    153     -16.2815      1.00000
    154     -16.2361      1.00000
    155     -16.2212      1.00000
    156     -16.1214      1.00000
    157     -16.0976      1.00000
    158     -16.0491      1.00000
    159     -15.9809      1.00000
    160     -15.9679      1.00000
    161     -15.9645      1.00000
    162     -15.9550      1.00000
    163     -15.9525      1.00000
    164     -15.9449      1.00000
    165     -15.9084      1.00000
    166     -15.9062      1.00000
    167     -15.8972      1.00000
    168     -15.8864      1.00000
    169     -15.8777      1.00000
    170     -15.8672      1.00000
    171     -15.8540      1.00000
    172     -15.8466      1.00000
    173     -15.8380      1.00000
    174     -15.8277      1.00000
    175     -15.8126      1.00000
    176     -15.8071      1.00000
    177     -15.7792      1.00000
    178     -15.7506      1.00000
    179     -15.6943      1.00000
    180     -15.6673      1.00000
    181     -15.6589      1.00000
    182     -15.6436      1.00000
    183     -15.6422      1.00000
    184     -15.6316      1.00000
    185     -15.6297      1.00000
    186     -15.6031      1.00000
    187     -15.5798      1.00000
    188     -15.5653      1.00000
    189     -15.5547      1.00000
    190     -15.5446      1.00000
    191     -15.5319      1.00000
    192     -15.5253      1.00000
    193     -15.5163      1.00000
    194     -15.4967      1.00000
    195     -15.4816      1.00000
    196     -15.4775      1.00000
    197     -15.4638      1.00000
    198     -15.4597      1.00000
    199     -15.4477      1.00000
    200     -15.4415      1.00000
    201     -15.4297      1.00000
    202     -15.4112      1.00000
    203     -15.4018      1.00000
    204     -15.3690      1.00000
    205     -15.3452      1.00000
    206     -15.3322      1.00000
    207     -15.3035      1.00000
    208     -15.1664      1.00000
    209     -15.1097      1.00000
    210     -15.0802      1.00000
    211     -15.0455      1.00000
    212     -13.2910      1.00000
    213      -6.5102      1.00000
    214      -6.1377      1.00000
    215      -4.3492      1.00000
    216      -3.0472      1.00000
    217      -3.0163      1.00000
    218      -3.0134      1.00000
    219      -2.9815      1.00000
    220      -2.9777      1.00000
    221      -2.9673      1.00000
    222      -2.9642      1.00000
    223      -2.9517      1.00000
    224      -2.9221      1.00000
    225      -2.9048      1.00000
    226      -2.8955      1.00000
    227      -2.8872      1.00000
    228      -2.8500      1.00000
    229      -2.8485      1.00000
    230      -2.8403      1.00000
    231      -2.7991      1.00000
    232      -2.7684      1.00000
    233      -2.7442      1.00000
    234      -2.7302      1.00000
    235      -2.6359      1.00000
    236      -2.5052      1.00000
    237      -2.4984      1.00000
    238      -2.4221      1.00000
    239      -2.3705      1.00000
    240      -2.3673      1.00000
    241      -2.3234      1.00000
    242      -2.3194      1.00000
    243      -2.2603      1.00000
    244      -2.1718      1.00000
    245      -2.1474      1.00000
    246      -2.1352      1.00000
    247      -2.0915      1.00000
    248      -1.9821      1.00000
    249      -1.9813      1.00000
    250      -1.9760      1.00000
    251      -1.9337      1.00000
    252      -1.9268      1.00000
    253      -1.9232      1.00000
    254      -1.9116      1.00000
    255      -1.9048      1.00000
    256      -1.9025      1.00000
    257      -1.8863      1.00000
    258      -1.8807      1.00000
    259      -1.8643      1.00000
    260      -1.8559      1.00000
    261      -1.8305      1.00000
    262      -1.8121      1.00000
    263      -1.7833      1.00000
    264      -1.7799      1.00000
    265      -1.7626      1.00000
    266      -1.7413      1.00000
    267      -1.7206      1.00000
    268      -1.7139      1.00000
    269      -1.7011      1.00000
    270      -1.6634      1.00000
    271      -1.6515      1.00000
    272      -1.6445      1.00000
    273      -1.6386      1.00000
    274      -1.6089      1.00000
    275      -1.5984      1.00000
    276      -1.5741      1.00000
    277      -1.5622      1.00000
    278      -1.4622      1.00000
    279      -1.4384      1.00000
    280      -1.4255      1.00000
    281      -1.4112      1.00000
    282      -1.3668      1.00000
    283      -1.3555      1.00000
    284      -1.3214      1.00000
    285      -1.2982      1.00000
    286      -1.2940      1.00000
    287      -1.2670      1.00000
    288      -1.2587      1.00000
    289      -1.2393      1.00000
    290      -1.2260      1.00000
    291      -1.2173      1.00000
    292      -1.2136      1.00000
    293      -1.1847      1.00000
    294      -1.1698      1.00000
    295      -1.1560      1.00000
    296      -1.1499      1.00000
    297      -1.1289      1.00000
    298      -1.1272      1.00000
    299      -1.1122      1.00000
    300      -1.0987      1.00000
    301      -1.0871      1.00000
    302      -1.0768      1.00000
    303      -1.0664      1.00000
    304      -1.0504      1.00000
    305      -1.0382      1.00000
    306      -1.0212      1.00000
    307      -1.0158      1.00000
    308      -0.9915      1.00000
    309      -0.9782      1.00000
    310      -0.9583      1.00000
    311      -0.9538      1.00000
    312      -0.9472      1.00000
    313      -0.9460      1.00000
    314      -0.9154      1.00000
    315      -0.9008      1.00000
    316      -0.8947      1.00000
    317      -0.8451      1.00000
    318      -0.8165      1.00000
    319      -0.7977      1.00000
    320      -0.7577      1.00000
    321      -0.7136      1.00000
    322      -0.7105      1.00000
    323      -0.6274      1.00000
    324      -0.5953      1.00000
    325      -0.5565      1.00000
    326      -0.5286      1.00000
    327      -0.4945      1.00000
    328      -0.3416      1.00000
    329      -0.2868      1.00000
    330      -0.2338      1.00000
    331      -0.2224      1.00000
    332      -0.2011      1.00000
    333      -0.1674      1.00000
    334      -0.1366      1.00000
    335      -0.1211      1.00000
    336      -0.1018      1.00000
    337      -0.0996      1.00000
    338      -0.0839      1.00000
    339      -0.0751      1.00000
    340      -0.0488      1.00000
    341      -0.0413      1.00000
    342      -0.0361      1.00000
    343      -0.0208      1.00000
    344      -0.0167      1.00000
    345       0.0590      1.00000
    346       0.0722      1.00000
    347       0.1117      1.00000
    348       0.1363      1.00000
    349       0.1643      1.00000
    350       0.2901      1.00000
    351       0.3332      1.00000
    352       0.3547      1.00000
    353       0.3799      1.00000
    354       0.3997      1.00000
    355       0.4092      1.00000
    356       0.4490      1.00000
    357       0.4637      1.00000
    358       0.4824      1.00000
    359       0.4943      1.00000
    360       0.5300      1.00000
    361       0.5516      1.00000
    362       0.5605      1.00000
    363       0.5956      1.00000
    364       0.6261      1.00000
    365       0.6498      1.00000
    366       0.6665      1.00000
    367       0.6866      1.00000
    368       0.7171      1.00000
    369       0.7240      1.00000
    370       0.7475      1.00000
    371       0.7805      1.00000
    372       0.8028      1.00000
    373       0.8313      1.00000
    374       0.8428      1.00000
    375       0.9304      1.00000
    376       0.9331      1.00000
    377       1.0010      1.00000
    378       1.0333      1.00000
    379       1.0674      1.00000
    380       1.0775      1.00000
    381       1.0868      1.00000
    382       1.1349      1.00000
    383       1.1621      1.00000
    384       1.1819      1.00000
    385       1.1936      1.00000
    386       1.2175      1.00000
    387       1.2415      1.00000
    388       1.2625      1.00000
    389       1.2943      1.00000
    390       1.2964      1.00000
    391       1.3109      1.00000
    392       1.3235      1.00000
    393       1.3674      1.00000
    394       1.3700      1.00000
    395       1.3719      1.00000
    396       1.3891      1.00000
    397       1.3943      1.00000
    398       1.4001      1.00000
    399       1.4152      1.00000
    400       1.4233      1.00000
    401       1.4358      1.00000
    402       1.4416      1.00000
    403       1.4528      1.00000
    404       1.4869      1.00000
    405       1.5096      1.00000
    406       1.5460      1.00000
    407       1.5617      1.00000
    408       1.5911      1.00000
    409       1.6190      1.00000
    410       1.6459      1.00000
    411       1.6603      1.00000
    412       1.6809      1.00000
    413       1.7785      1.00000
    414       1.8638      1.00000
    415       1.9076      1.00000
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    417       1.9581      1.00000
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    421       2.0095      1.00000
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    426       2.1555      1.00000
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    430       6.4611      0.00000
    431       6.7492      0.00000
    432       6.8918      0.00000
    433       6.9054      0.00000
    434       6.9240      0.00000
    435       6.9500      0.00000
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    443       7.0999      0.00000
    444       7.1101      0.00000
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    446       7.1324      0.00000
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    458       7.2785      0.00000
    459       7.2916      0.00000
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    461       7.3258      0.00000
    462       7.3538      0.00000
    463       7.3604      0.00000
    464       7.3903      0.00000
    465       7.3998      0.00000
    466       7.4246      0.00000
    467       7.4353      0.00000
    468       7.4396      0.00000
    469       7.4643      0.00000
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    471       7.4881      0.00000
    472       7.5073      0.00000
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    494       7.9063      0.00000
    495       7.9185      0.00000
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    522       8.5962      0.00000
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    524       8.6529      0.00000
    525       8.6616      0.00000
    526       8.7357      0.00000
    527       8.8325      0.00000
    528       8.8462      0.00000
    529       8.8875      0.00000
    530       8.9088      0.00000
    531       8.9577      0.00000
    532       8.9840      0.00000
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    535       9.0583      0.00000
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    538       9.1916      0.00000
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    541       9.2328      0.00000
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    556       9.9191      0.00000
    557       9.9346      0.00000
    558       9.9647      0.00000
    559       9.9854      0.00000
    560      10.0106      0.00000
    561      10.0620      0.00000
    562      10.0666      0.00000
    563      10.0992      0.00000
    564      10.1452      0.00000
    565      10.1667      0.00000
    566      10.2014      0.00000
    567      10.2173      0.00000
    568      10.2312      0.00000
 Fermi energy:         2.4018375833

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4920      1.00000
      2     -58.4787      1.00000
      3     -58.4697      1.00000
      4     -58.4682      1.00000
      5     -58.4650      1.00000
      6     -58.4576      1.00000
      7     -58.4468      1.00000
      8     -58.4434      1.00000
      9     -58.4430      1.00000
     10     -58.4416      1.00000
     11     -58.4386      1.00000
     12     -58.4284      1.00000
     13     -58.4276      1.00000
     14     -58.4173      1.00000
     15     -58.4142      1.00000
     16     -58.4124      1.00000
     17     -58.4102      1.00000
     18     -58.3985      1.00000
     19     -58.3959      1.00000
     20     -58.3932      1.00000
     21     -58.3912      1.00000
     22     -58.3901      1.00000
     23     -58.3719      1.00000
     24     -58.3535      1.00000
     25     -58.3381      1.00000
     26     -58.3286      1.00000
     27     -58.3223      1.00000
     28     -58.1234      1.00000
     29     -58.1233      1.00000
     30     -58.0854      1.00000
     31     -58.0843      1.00000
     32     -58.0651      1.00000
     33     -58.0594      1.00000
     34     -58.0318      1.00000
     35     -58.0263      1.00000
     36     -33.3156      1.00000
     37     -33.2907      1.00000
     38     -33.2796      1.00000
     39     -33.2596      1.00000
     40     -33.2580      1.00000
     41     -33.2553      1.00000
     42     -33.2340      1.00000
     43     -33.2291      1.00000
     44     -33.2108      1.00000
     45     -33.2100      1.00000
     46     -33.2039      1.00000
     47     -33.2025      1.00000
     48     -33.2000      1.00000
     49     -33.1919      1.00000
     50     -33.1844      1.00000
     51     -33.1710      1.00000
     52     -33.1644      1.00000
     53     -33.1614      1.00000
     54     -33.1508      1.00000
     55     -33.1406      1.00000
     56     -33.1324      1.00000
     57     -33.1224      1.00000
     58     -33.1194      1.00000
     59     -33.1180      1.00000
     60     -33.1125      1.00000
     61     -33.1088      1.00000
     62     -33.0985      1.00000
     63     -33.0926      1.00000
     64     -33.0898      1.00000
     65     -33.0859      1.00000
     66     -33.0840      1.00000
     67     -33.0734      1.00000
     68     -33.0708      1.00000
     69     -33.0684      1.00000
     70     -33.0659      1.00000
     71     -33.0638      1.00000
     72     -33.0537      1.00000
     73     -33.0510      1.00000
     74     -33.0493      1.00000
     75     -33.0450      1.00000
     76     -33.0389      1.00000
     77     -33.0377      1.00000
     78     -33.0336      1.00000
     79     -33.0285      1.00000
     80     -33.0276      1.00000
     81     -33.0233      1.00000
     82     -33.0221      1.00000
     83     -33.0134      1.00000
     84     -33.0101      1.00000
     85     -33.0068      1.00000
     86     -32.9997      1.00000
     87     -32.9968      1.00000
     88     -32.9928      1.00000
     89     -32.9909      1.00000
     90     -32.9870      1.00000
     91     -32.9786      1.00000
     92     -32.9724      1.00000
     93     -32.9667      1.00000
     94     -32.9594      1.00000
     95     -32.9583      1.00000
     96     -32.9489      1.00000
     97     -32.9465      1.00000
     98     -32.9440      1.00000
     99     -32.9423      1.00000
    100     -32.9345      1.00000
    101     -32.9292      1.00000
    102     -32.9226      1.00000
    103     -32.9165      1.00000
    104     -32.9142      1.00000
    105     -32.9126      1.00000
    106     -32.9043      1.00000
    107     -32.9017      1.00000
    108     -32.8971      1.00000
    109     -32.8884      1.00000
    110     -32.8857      1.00000
    111     -32.8823      1.00000
    112     -32.8790      1.00000
    113     -32.8776      1.00000
    114     -32.8655      1.00000
    115     -32.8606      1.00000
    116     -32.8578      1.00000
    117     -32.8541      1.00000
    118     -32.8490      1.00000
    119     -32.8421      1.00000
    120     -32.8151      1.00000
    121     -32.7902      1.00000
    122     -32.7730      1.00000
    123     -32.7690      1.00000
    124     -32.7631      1.00000
    125     -32.7138      1.00000
    126     -32.7124      1.00000
    127     -32.6917      1.00000
    128     -32.6901      1.00000
    129     -32.6869      1.00000
    130     -32.6817      1.00000
    131     -32.6764      1.00000
    132     -32.6703      1.00000
    133     -32.6681      1.00000
    134     -32.6612      1.00000
    135     -32.6371      1.00000
    136     -32.6302      1.00000
    137     -32.6148      1.00000
    138     -32.6001      1.00000
    139     -32.5661      1.00000
    140     -32.5605      1.00000
    141     -26.6583      1.00000
    142     -17.1668      1.00000
    143     -16.8059      1.00000
    144     -16.7972      1.00000
    145     -16.7699      1.00000
    146     -16.7021      1.00000
    147     -16.5818      1.00000
    148     -16.5733      1.00000
    149     -16.5197      1.00000
    150     -16.4979      1.00000
    151     -16.4600      1.00000
    152     -16.4237      1.00000
    153     -16.2812      1.00000
    154     -16.2358      1.00000
    155     -16.2213      1.00000
    156     -16.1214      1.00000
    157     -16.0977      1.00000
    158     -16.0491      1.00000
    159     -15.9797      1.00000
    160     -15.9683      1.00000
    161     -15.9644      1.00000
    162     -15.9544      1.00000
    163     -15.9526      1.00000
    164     -15.9452      1.00000
    165     -15.9084      1.00000
    166     -15.9060      1.00000
    167     -15.8974      1.00000
    168     -15.8856      1.00000
    169     -15.8782      1.00000
    170     -15.8677      1.00000
    171     -15.8540      1.00000
    172     -15.8463      1.00000
    173     -15.8380      1.00000
    174     -15.8276      1.00000
    175     -15.8131      1.00000
    176     -15.8066      1.00000
    177     -15.7792      1.00000
    178     -15.7505      1.00000
    179     -15.6945      1.00000
    180     -15.6673      1.00000
    181     -15.6583      1.00000
    182     -15.6435      1.00000
    183     -15.6419      1.00000
    184     -15.6314      1.00000
    185     -15.6298      1.00000
    186     -15.6033      1.00000
    187     -15.5800      1.00000
    188     -15.5645      1.00000
    189     -15.5547      1.00000
    190     -15.5443      1.00000
    191     -15.5323      1.00000
    192     -15.5251      1.00000
    193     -15.5163      1.00000
    194     -15.4965      1.00000
    195     -15.4817      1.00000
    196     -15.4772      1.00000
    197     -15.4642      1.00000
    198     -15.4596      1.00000
    199     -15.4476      1.00000
    200     -15.4415      1.00000
    201     -15.4296      1.00000
    202     -15.4116      1.00000
    203     -15.4019      1.00000
    204     -15.3691      1.00000
    205     -15.3450      1.00000
    206     -15.3323      1.00000
    207     -15.3035      1.00000
    208     -15.1667      1.00000
    209     -15.1144      1.00000
    210     -15.0767      1.00000
    211     -15.0441      1.00000
    212     -13.2912      1.00000
    213      -6.5187      1.00000
    214      -6.1391      1.00000
    215      -4.3400      1.00000
    216      -3.0471      1.00000
    217      -3.0163      1.00000
    218      -3.0134      1.00000
    219      -2.9813      1.00000
    220      -2.9782      1.00000
    221      -2.9668      1.00000
    222      -2.9648      1.00000
    223      -2.9517      1.00000
    224      -2.9224      1.00000
    225      -2.9048      1.00000
    226      -2.8955      1.00000
    227      -2.8873      1.00000
    228      -2.8501      1.00000
    229      -2.8482      1.00000
    230      -2.8403      1.00000
    231      -2.7991      1.00000
    232      -2.7683      1.00000
    233      -2.7444      1.00000
    234      -2.7304      1.00000
    235      -2.6360      1.00000
    236      -2.5053      1.00000
    237      -2.4984      1.00000
    238      -2.4218      1.00000
    239      -2.3711      1.00000
    240      -2.3666      1.00000
    241      -2.3228      1.00000
    242      -2.3196      1.00000
    243      -2.2597      1.00000
    244      -2.1728      1.00000
    245      -2.1466      1.00000
    246      -2.1344      1.00000
    247      -2.0917      1.00000
    248      -1.9824      1.00000
    249      -1.9795      1.00000
    250      -1.9763      1.00000
    251      -1.9329      1.00000
    252      -1.9265      1.00000
    253      -1.9231      1.00000
    254      -1.9102      1.00000
    255      -1.9049      1.00000
    256      -1.9026      1.00000
    257      -1.8866      1.00000
    258      -1.8810      1.00000
    259      -1.8642      1.00000
    260      -1.8557      1.00000
    261      -1.8305      1.00000
    262      -1.8120      1.00000
    263      -1.7835      1.00000
    264      -1.7795      1.00000
    265      -1.7624      1.00000
    266      -1.7409      1.00000
    267      -1.7206      1.00000
    268      -1.7137      1.00000
    269      -1.7012      1.00000
    270      -1.6643      1.00000
    271      -1.6509      1.00000
    272      -1.6432      1.00000
    273      -1.6388      1.00000
    274      -1.6088      1.00000
    275      -1.5985      1.00000
    276      -1.5737      1.00000
    277      -1.5637      1.00000
    278      -1.4626      1.00000
    279      -1.4379      1.00000
    280      -1.4254      1.00000
    281      -1.4108      1.00000
    282      -1.3664      1.00000
    283      -1.3559      1.00000
    284      -1.3216      1.00000
    285      -1.2988      1.00000
    286      -1.2931      1.00000
    287      -1.2669      1.00000
    288      -1.2589      1.00000
    289      -1.2388      1.00000
    290      -1.2275      1.00000
    291      -1.2172      1.00000
    292      -1.2137      1.00000
    293      -1.1848      1.00000
    294      -1.1696      1.00000
    295      -1.1561      1.00000
    296      -1.1502      1.00000
    297      -1.1302      1.00000
    298      -1.1257      1.00000
    299      -1.1120      1.00000
    300      -1.0987      1.00000
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    304      -1.0507      1.00000
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    308      -0.9918      1.00000
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    554       9.8895      0.00000
    555       9.9054      0.00000
    556       9.9208      0.00000
    557       9.9348      0.00000
    558       9.9644      0.00000
    559       9.9842      0.00000
    560      10.0117      0.00000
    561      10.0620      0.00000
    562      10.0666      0.00000
    563      10.0991      0.00000
    564      10.1454      0.00000
    565      10.1662      0.00000
    566      10.2005      0.00000
    567      10.2166      0.00000
    568      10.2342      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.022   0.010  -0.001  -0.028  -0.011   0.001
-19.131   7.104   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.041  -0.004   7.507  -0.030   0.003
  0.010   0.004   0.041 -23.152  -0.002  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.002 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.414   0.012  -0.001
 -0.011   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.014   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.024   0.004  -0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.004   0.001   0.015  -0.005  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.011  -0.051  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.130   0.022   0.010  -0.000  -0.029  -0.011   0.001
-19.130   7.103   0.013   0.004  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.102   0.041  -0.004   7.506  -0.030   0.003
  0.010   0.004   0.041 -23.151  -0.002  -0.030   7.542   0.001
 -0.000  -0.000  -0.004  -0.002 -23.154   0.003   0.001   7.544
 -0.029   0.002   7.506  -0.030   0.003   6.414   0.012  -0.001
 -0.011   0.001  -0.030   7.542   0.001   0.012   6.397  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.001  -0.000   0.014   0.001   0.000  -0.012
  0.020   0.018   0.028   0.019  -0.000  -0.013  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.003
 -0.013  -0.009  -0.042  -0.014   0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.034   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.004   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.004
 -0.017  -0.010  -0.051  -0.017   0.000   0.030   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000  -0.000  -0.003   0.038  -0.016  -0.001  -0.032   0.002  -0.034   0.014
 -0.134   1.565  -0.005  -0.002   0.000  -0.120  -0.013   0.002  -0.040   0.516  -0.300   0.003  -0.324   0.025  -0.322   0.198
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.095  -0.004   0.072  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.016  -0.001   0.063  -0.002  -0.002  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.120  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.026  -0.456   0.213   0.010   0.459  -0.017   0.291  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.000   0.010  -0.040   0.050  -0.005   0.303  -0.006   0.024  -0.030
 -0.000   0.002  -0.000  -0.000  -0.082  -0.002   0.000   0.207   0.045   0.011  -0.008   0.315  -0.013  -0.035  -0.006   0.005
 -0.003  -0.040   0.005   0.002   0.021   0.026   0.010   0.045   3.172  -0.061   0.069   0.594   0.183  -1.894   0.036  -0.047
  0.038   0.516  -0.082   0.000   0.002  -0.456  -0.040   0.011  -0.061   4.304  -0.654  -0.044  -1.351   0.036  -2.678   0.411
 -0.016  -0.300   0.043   0.016  -0.002   0.213   0.050  -0.008   0.069  -0.654   8.511   0.054   0.548  -0.048   0.408  -5.542
 -0.001   0.003   0.002  -0.001   0.048   0.010  -0.005   0.315   0.594  -0.044   0.054   3.263   0.034  -0.378   0.026  -0.037
 -0.032  -0.324   0.095   0.063  -0.003   0.459   0.303  -0.013   0.183  -1.351   0.548   0.034  10.457  -0.125   0.880  -0.380
  0.002   0.025  -0.004  -0.002  -0.019  -0.017  -0.006  -0.035  -1.894   0.036  -0.048  -0.378  -0.125   1.136  -0.023   0.033
 -0.034  -0.322   0.072  -0.002  -0.002   0.291   0.024  -0.006   0.036  -2.678   0.408   0.026   0.880  -0.023   1.693  -0.269
  0.014   0.198  -0.036  -0.014   0.001  -0.132  -0.030   0.005  -0.047   0.411  -5.542  -0.037  -0.380   0.033  -0.269   3.651
  0.001  -0.003  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.380   0.026  -0.037  -2.072  -0.022   0.245  -0.016   0.026
  0.028   0.205  -0.080  -0.055   0.003  -0.291  -0.209   0.009  -0.125   0.877  -0.381  -0.022  -6.932   0.087  -0.590   0.269
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.697  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.328   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.320   1.617  10.166
    6        2.232   6.317   1.700  10.250
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.166
    9        2.252   6.327   1.772  10.351
   10        2.235   6.315   1.674  10.225
   11        2.231   6.302   1.674  10.207
   12        2.230   6.320   1.626  10.175
   13        2.232   6.324   1.624  10.179
   14        2.229   6.318   1.617  10.165
   15        2.229   6.316   1.626  10.171
   16        2.229   6.318   1.616  10.163
   17        2.230   6.319   1.619  10.168
   18        2.235   6.336   1.658  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.326   1.631  10.189
   21        2.233   6.326   1.631  10.190
   22        2.228   6.315   1.618  10.161
   23        2.228   6.314   1.614  10.157
   24        2.234   6.328   1.651  10.212
   25        2.229   6.318   1.612  10.160
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.773  10.353
   28        2.228   6.315   1.623  10.166
   29        2.230   6.320   1.626  10.177
   30        2.232   6.302   1.680  10.214
   31        2.229   6.318   1.617  10.165
   32        2.229   6.318   1.617  10.165
   33        2.236   6.316   1.677  10.228
   34        2.230   6.320   1.619  10.169
   35        2.231   6.323   1.623  10.177
   36        1.588   3.537   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.576   3.529   0.000   5.105
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.618   3.351   0.000   4.970
   46        1.596   3.498   0.000   5.094
   47        1.584   3.563   0.000   5.146
   48        1.575   3.549   0.000   5.124
   49        1.575   3.551   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.131
   52        1.576   3.553   0.000   5.129
   53        1.576   3.547   0.000   5.123
   54        1.588   3.536   0.000   5.123
   55        1.575   3.550   0.000   5.126
   56        1.576   3.554   0.000   5.130
   57        1.576   3.530   0.000   5.106
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.552   0.000   5.128
   63        1.620   3.343   0.000   4.963
   64        1.576   3.553   0.000   5.129
   65        1.575   3.550   0.000   5.125
   66        1.583   3.564   0.000   5.147
   67        1.576   3.548   0.000   5.123
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.095
   70        1.576   3.554   0.000   5.130
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.128
   73        1.578   3.558   0.000   5.135
   74        1.575   3.551   0.000   5.126
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.550   0.000   5.126
   78        1.577   3.554   0.000   5.130
   79        1.576   3.554   0.000   5.131
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.125
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.127
   87        1.577   3.548   0.000   5.125
   88        1.576   3.550   0.000   5.127
   89        1.577   3.551   0.000   5.128
   90        1.577   3.551   0.000   5.128
   91        1.577   3.553   0.000   5.130
   92        1.575   3.545   0.000   5.120
   93        1.576   3.552   0.000   5.127
   94        1.576   3.547   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.134
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.578   3.565   0.000   5.143
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.548   0.000   5.124
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.834 476.302  57.831 725.968



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000   0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.006   0.000   0.006
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70        0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88        0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106        0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1187: real time    0.1188
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORHF :  cpu time  111.4561: real time  112.3155
    FORNL :  cpu time    0.7830: real time    0.7832
    STRESS:  cpu time    2.5269: real time    2.5625
    FORCOR:  cpu time    0.3486: real time    0.3492
    FORHAR:  cpu time    0.0470: real time    0.0471
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21487.36725-21457.25197-14976.25119   212.11899   288.33884   279.19924
  Hartree  7275.68371  7291.43988 11514.37221    89.00867   178.97529   176.10779
  E(xc)   -3311.10013 -3311.05121 -3309.97833     0.37830     0.20919     0.18996
  Local     -71.60637  -115.73881-10767.15162  -277.70579  -458.63862  -447.40499
  n-local -1039.86136 -1039.83850 -1036.31585    -2.59364    -2.06873    -2.05726
  augment  2306.38101  2306.21925  2301.93886    -1.27982     0.03413     0.04861
  Kinetic 15837.85914 15835.99172 15789.36769   -19.12139    -5.20986    -4.42009
  Fock    -2681.63639 -2681.54078 -2681.26219    -0.69911    -0.85735    -0.80584
  -------------------------------------------------------------------------------------
  Total      -2.40441    -2.52719     3.96280     0.10620     0.78289     0.85742
  in kB      -3.13748    -3.29770     5.17101     0.13858     1.02158     1.11883
  external pressure =       -0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.876E+02 -.707E+01   0.119E+02 -.884E+02 0.743E+01   0.781E-01 -.270E+01 -.570E+00   0.956E-02 -.821E-02 -.582E-02
   0.157E+02 -.191E+03 0.131E+02   -.159E+02 0.188E+03 -.145E+02   -.392E-01 -.206E+01 -.160E+01   0.594E-02 0.159E-01 -.410E-02
   0.188E+03 -.121E+02 -.168E+02   -.185E+03 0.123E+02 0.184E+02   0.190E+01 0.171E+00 0.161E+01   -.151E-01 -.417E-02 -.377E-02
   0.295E+02 0.522E+02 0.940E+00   -.296E+02 -.522E+02 -.896E+00   0.501E-01 0.129E-01 0.109E+00   0.266E-03 0.215E-02 -.369E-02
   0.435E+02 -.459E+02 0.623E+00   -.432E+02 0.457E+02 -.620E+00   0.290E+00 -.226E+00 0.509E-01   -.194E-03 0.180E-01 -.873E-03
   -.882E+02 0.856E+01 0.234E+01   0.890E+02 -.857E+01 -.269E+01   0.268E+01 -.874E-01 0.505E+00   -.769E-02 -.148E-02 -.191E-02
   -.164E+02 0.157E+02 -.148E+01   0.167E+02 -.159E+02 0.149E+01   0.324E+00 -.251E+00 -.117E-01   -.253E-02 -.491E-02 -.598E-03
   -.533E+02 -.310E+02 -.878E+00   0.532E+02 0.311E+02 0.804E+00   0.554E-01 0.627E-02 -.479E-01   0.353E-02 0.674E-02 0.101E-02
   0.157E+02 0.849E+01 -.295E+03   -.162E+02 -.780E+01 0.292E+03   -.332E+00 0.154E+01 -.157E+01   0.492E-02 0.117E-02 0.585E-02
   -.997E+00 0.797E+02 -.152E+03   0.807E+00 -.816E+02 0.153E+03   -.105E+00 -.170E+01 0.114E+01   0.362E-02 -.108E-01 -.104E-02
   -.186E+01 -.106E+03 -.419E+02   0.164E+01 0.103E+03 0.409E+02   -.182E+00 -.234E+01 -.135E+00   0.155E-01 0.511E-02 0.337E-02
   0.444E+02 -.342E+02 -.451E+02   -.444E+02 0.341E+02 0.453E+02   -.121E+00 -.352E-01 0.926E-01   -.472E-02 0.357E-02 -.421E-03
   0.396E+02 0.294E+02 -.610E+02   -.398E+02 -.295E+02 0.607E+02   -.108E+00 -.165E+00 -.379E+00   -.869E-02 -.972E-02 0.314E-02
   0.262E+02 0.622E+01 -.164E+02   -.261E+02 -.621E+01 0.163E+02   0.250E+00 -.820E-01 0.174E-01   0.143E-02 0.371E-02 0.645E-02
   -.441E+02 -.220E+02 -.308E+02   0.440E+02 0.219E+02 0.313E+02   -.860E-02 0.631E-01 0.314E+00   -.836E-02 0.341E-02 0.385E-02
   -.183E+02 0.226E+02 -.303E+02   0.185E+02 -.227E+02 0.301E+02   0.652E-01 -.149E+00 -.637E-01   -.160E-02 -.355E-02 0.822E-03
   -.242E+02 0.167E+01 -.101E+02   0.242E+02 -.165E+01 0.101E+02   0.220E-01 -.195E-01 0.134E+00   -.336E-02 0.109E-01 0.473E-02
   0.293E+02 -.291E+02 0.110E+01   -.285E+02 0.283E+02 -.106E+01   0.509E+00 -.570E+00 -.517E-01   0.590E-02 -.173E-02 -.267E-02
   -.164E+01 0.210E+02 0.684E+01   0.103E+01 -.200E+02 -.647E+01   -.923E+00 0.640E+00 0.246E+00   0.587E-02 -.164E-01 -.426E-02
   0.195E+02 -.246E+01 -.197E+01   -.194E+02 0.245E+01 0.199E+01   0.360E-01 -.102E+00 0.137E+00   0.692E-02 0.753E-03 0.344E-02
   0.828E+01 -.228E+02 0.459E+01   -.825E+01 0.227E+02 -.450E+01   0.112E+00 -.113E-01 -.132E+00   -.698E-02 0.292E-02 -.143E-02
   0.229E+01 0.240E+02 0.167E+02   -.235E+01 -.238E+02 -.165E+02   -.162E+00 0.224E+00 0.144E+00   -.510E-02 -.921E-02 0.337E-02
   -.133E+00 0.156E+01 0.507E+00   0.216E+00 -.165E+01 -.611E+00   0.103E+00 -.113E-01 0.222E-02   -.700E-02 0.724E-02 0.174E-03
   -.186E+02 0.626E+00 -.428E+01   0.177E+02 -.476E-01 0.388E+01   -.693E+00 0.839E+00 -.251E+00   0.553E-02 0.251E-02 0.922E-02
   -.257E+00 0.582E+01 0.118E+01   0.456E+00 -.603E+01 -.112E+01   0.917E-01 -.125E+00 0.408E-02   0.469E-02 -.886E-02 0.133E-03
   -.195E+02 0.330E+00 -.164E+02   0.193E+02 -.186E+00 0.162E+02   -.999E-01 0.110E+00 -.181E+00   0.321E-02 0.793E-02 0.607E-02
   -.664E+01 -.165E+02 0.295E+03   0.586E+01 0.170E+02 -.292E+03   -.137E+01 0.309E+00 0.148E+01   -.722E-03 -.183E-01 -.445E-02
   0.223E+02 0.507E+02 0.305E+02   -.223E+02 -.505E+02 -.310E+02   0.690E-01 0.283E-01 -.390E+00   0.770E-02 -.548E-02 -.643E-02
   0.312E+02 -.467E+02 0.428E+02   -.312E+02 0.466E+02 -.431E+02   0.398E-01 0.414E-01 -.197E+00   0.272E-02 0.745E-03 -.550E-02
   0.114E+03 -.698E+00 0.395E+02   -.110E+03 0.982E+00 -.386E+02   0.249E+01 0.140E+00 0.390E-01   -.492E-02 -.625E-02 -.587E-02
   -.495E+00 0.229E+02 0.933E+01   0.491E+00 -.229E+02 -.935E+01   0.158E+00 -.235E-01 -.156E+00   -.471E-02 -.322E-02 0.232E-02
   -.507E+01 -.239E+02 0.168E+02   0.506E+01 0.236E+02 -.167E+02   0.836E-01 -.132E+00 -.128E-01   -.375E-02 0.958E-02 -.605E-03
   -.821E+02 0.171E+00 0.150E+03   0.840E+02 -.262E-01 -.151E+03   0.175E+01 0.648E-01 -.116E+01   -.121E-02 -.765E-02 -.181E-02
   -.224E+02 0.194E+02 0.343E+02   0.226E+02 -.195E+02 -.343E+02   0.258E+00 -.215E+00 0.101E+00   0.541E-02 0.875E-03 -.207E-02
   -.323E+02 -.379E+02 0.625E+02   0.324E+02 0.381E+02 -.621E+02   0.147E+00 0.125E+00 0.362E+00   0.325E-02 0.148E-01 0.311E-02
   0.107E+02 0.717E+01 -.133E+03   -.112E+02 -.620E+01 0.137E+03   0.472E+00 -.804E+00 -.320E+01   -.168E-02 -.473E-02 0.331E-02
   0.762E+00 0.926E+02 0.762E+02   -.837E+00 -.102E+03 -.833E+02   0.513E-01 0.790E+01 0.628E+01   0.911E-02 -.236E-02 0.416E-02
   0.865E+01 -.366E+02 0.672E+02   -.860E+01 0.343E+02 -.755E+02   -.622E-01 0.198E+01 0.719E+01   0.125E-01 0.976E-02 -.200E-03
   0.481E+02 -.214E+01 0.631E+02   -.491E+02 0.197E+01 -.706E+02   0.923E+00 0.144E+00 0.654E+01   -.881E-03 -.397E-02 -.145E-03
   0.120E+02 0.179E+02 0.878E+02   -.119E+02 -.185E+02 -.951E+02   -.926E-01 0.581E+00 0.639E+01   -.667E-02 -.377E-03 0.719E-02
   0.921E+01 -.868E+01 0.878E+02   -.845E+01 0.837E+01 -.952E+02   -.657E+00 0.239E+00 0.643E+01   -.683E-02 0.964E-02 0.304E-02
   -.327E+02 0.238E+01 0.724E+02   0.329E+02 -.227E+01 -.793E+02   -.215E+00 -.661E-01 0.604E+01   0.138E-02 -.248E-03 0.216E-02
   -.101E+02 0.144E+02 0.964E+02   0.101E+02 -.150E+02 -.104E+03   -.125E-01 0.494E+00 0.663E+01   -.968E-03 -.520E-02 0.405E-03
   -.154E+02 -.144E+02 0.923E+02   0.151E+02 0.145E+02 -.998E+02   0.304E+00 -.108E+00 0.661E+01   -.107E-02 0.203E-02 0.273E-02
   0.179E+03 0.796E+02 -.111E+02   -.219E+03 -.117E+03 0.579E+01   0.343E+02 0.327E+02 0.465E+01   0.334E-02 -.436E-02 -.134E-01
   -.251E+02 0.278E+03 -.179E+03   0.258E+02 -.297E+03 0.191E+03   -.648E+00 0.165E+02 -.109E+02   0.329E-02 -.583E-02 -.564E-02
   0.120E+01 0.553E+02 -.759E+02   -.127E+01 -.651E+02 0.810E+02   0.594E-01 0.855E+01 -.445E+01   0.186E-02 0.487E-02 -.616E-02
   0.630E+02 -.334E+02 -.120E+03   -.655E+02 0.330E+02 0.128E+03   0.222E+01 0.401E+00 -.678E+01   -.468E-02 0.460E-02 0.874E-03
   0.868E+02 0.357E+02 -.122E+03   -.903E+02 -.348E+02 0.129E+03   0.302E+01 -.713E+00 -.621E+01   -.459E-02 -.700E-02 -.568E-02
   0.172E+02 0.806E+01 -.102E+03   -.179E+02 -.876E+01 0.110E+03   0.550E+00 0.571E+00 -.665E+01   0.104E-01 0.683E-02 -.785E-03
   -.278E+02 -.229E+02 -.107E+03   0.262E+02 0.233E+02 0.115E+03   0.149E+01 -.390E+00 -.663E+01   -.792E-02 0.426E-02 -.190E-02
   -.202E+02 0.280E+02 -.103E+03   0.192E+02 -.286E+02 0.110E+03   0.840E+00 0.566E+00 -.618E+01   0.955E-02 -.544E-02 0.544E-03
   -.150E+02 0.374E+01 -.107E+03   0.151E+02 -.442E+01 0.114E+03   -.833E-01 0.603E+00 -.685E+01   0.260E-03 0.570E-02 0.310E-02
   -.134E+02 -.852E+01 0.139E+03   0.128E+02 0.873E+01 -.144E+03   0.628E+00 -.155E+00 0.382E+01   0.427E-02 -.123E-01 -.703E-02
   -.782E+01 0.355E+02 -.694E+02   0.814E+01 -.359E+02 0.760E+02   -.246E+00 0.361E+00 -.581E+01   0.674E-02 -.132E-01 -.422E-03
   0.273E+01 -.490E+02 -.630E+02   -.258E+01 0.500E+02 0.704E+02   -.126E+00 -.824E+00 -.649E+01   0.280E-02 0.962E-03 0.238E-02
   0.326E+02 -.849E+01 -.672E+02   -.298E+02 0.839E+01 0.753E+02   -.244E+01 0.108E+00 -.708E+01   -.912E-02 -.942E-02 -.523E-02
   0.103E+02 0.154E+02 -.936E+02   -.995E+01 -.148E+02 0.101E+03   -.329E+00 -.473E+00 -.665E+01   -.244E-02 -.200E-02 -.489E-02
   0.885E+01 -.823E+01 -.900E+02   -.856E+01 0.733E+01 0.975E+02   -.252E+00 0.787E+00 -.652E+01   0.487E-02 0.450E-02 -.599E-02
   -.947E+02 -.171E+01 -.748E+02   0.104E+03 0.187E+01 0.817E+02   -.829E+01 -.138E+00 -.606E+01   -.312E-02 -.744E-02 -.189E-02
   -.163E+02 0.919E+01 -.956E+02   0.173E+02 -.908E+01 0.103E+03   -.892E+00 -.116E+00 -.655E+01   -.412E-02 0.105E-01 -.156E-02
   -.170E+02 -.727E+01 -.877E+02   0.175E+02 0.668E+01 0.951E+02   -.524E+00 0.528E+00 -.642E+01   -.318E-02 0.159E-02 -.309E-03
   -.785E+02 -.188E+03 -.477E+01   0.115E+03 0.230E+03 0.104E+02   -.314E+02 -.360E+02 -.488E+01   0.231E-03 0.902E-02 0.289E-02
   0.236E+02 0.320E+02 0.107E+03   -.240E+02 -.307E+02 -.114E+03   0.354E+00 -.115E+01 0.676E+01   0.509E-02 -.496E-02 -.932E-02
   0.301E+02 -.619E+02 0.121E+03   -.294E+02 0.642E+02 -.129E+03   -.645E+00 -.201E+01 0.692E+01   0.154E-02 0.244E-02 -.683E-03
   -.508E+02 -.203E+01 0.754E+02   0.603E+02 0.220E+01 -.806E+02   -.831E+01 -.171E+00 0.453E+01   -.102E-01 0.573E-02 -.264E-02
   -.505E+01 0.172E+02 0.105E+03   0.594E+01 -.176E+02 -.113E+03   -.768E+00 0.370E+00 0.676E+01   -.822E-03 -.101E-01 -.132E-02
   -.838E+01 -.187E+02 0.102E+03   0.928E+01 0.195E+02 -.109E+03   -.791E+00 -.636E+00 0.664E+01   -.550E-03 0.403E-02 0.118E-02
   -.278E+03 0.263E+02 0.177E+03   0.297E+03 -.272E+02 -.189E+03   -.164E+02 0.819E+00 0.108E+02   0.393E-02 -.147E-01 0.214E-03
   -.299E+02 0.192E+02 0.102E+03   0.308E+02 -.182E+02 -.108E+03   -.760E+00 -.864E+00 0.591E+01   -.170E-02 -.291E-02 0.143E-02
   -.405E+02 -.896E+02 0.119E+03   0.402E+02 0.933E+02 -.126E+03   0.309E+00 -.322E+01 0.608E+01   0.647E-02 0.108E-01 -.370E-02
   0.137E+01 -.457E+02 0.173E+03   -.309E+00 0.471E+02 -.182E+03   -.960E+00 -.122E+01 0.852E+01   0.345E-02 -.257E-02 -.629E-02
   -.148E+02 0.334E+02 0.164E+03   0.167E+02 -.331E+02 -.172E+03   -.172E+01 -.229E+00 0.673E+01   0.305E-02 -.227E-02 0.882E-03
   0.126E+02 0.146E+01 0.101E+03   -.128E+02 -.116E+01 -.107E+03   0.193E+00 -.257E+00 0.519E+01   0.286E-02 0.642E-02 -.414E-02
   0.349E+02 -.207E+02 0.124E+03   -.373E+02 0.205E+02 -.132E+03   0.206E+01 0.139E+00 0.709E+01   -.427E-02 0.121E-02 0.244E-02
   0.382E+02 0.171E+02 0.105E+03   -.407E+02 -.168E+02 -.112E+03   0.218E+01 -.275E+00 0.562E+01   -.426E-02 -.558E-02 0.264E-02
   0.185E+01 0.518E+01 0.102E+03   -.238E+01 -.547E+01 -.109E+03   0.493E+00 0.238E+00 0.598E+01   -.609E-02 -.181E-02 0.515E-02
   -.162E+02 -.312E+02 0.157E+03   0.151E+02 0.323E+02 -.166E+03   0.944E+00 -.982E+00 0.761E+01   -.194E-02 0.334E-02 -.139E-02
   0.105E+01 0.324E+02 0.130E+03   -.308E+01 -.331E+02 -.136E+03   0.179E+01 0.640E+00 0.564E+01   -.458E-02 -.110E-01 -.212E-02
   -.935E+01 0.444E+00 0.115E+03   0.930E+01 -.444E+00 -.123E+03   0.448E-01 0.407E-01 0.675E+01   0.388E-02 0.772E-02 0.357E-02
   -.195E+02 -.952E+01 -.134E+03   0.209E+02 0.102E+02 0.149E+03   -.115E+01 -.553E+00 -.129E+02   -.106E-01 -.248E-02 -.438E-02
   0.421E+01 0.528E+01 -.718E+02   -.402E+01 -.464E+01 0.765E+02   -.168E+00 -.574E+00 -.412E+01   0.697E-02 0.429E-02 -.220E-02
   0.107E+02 0.497E+01 -.865E+02   -.107E+02 -.618E+01 0.926E+02   -.887E-01 0.106E+01 -.538E+01   0.452E-02 0.331E-02 -.188E-02
   0.219E+02 -.909E+01 -.909E+02   -.227E+02 0.956E+01 0.989E+02   0.654E+00 -.432E+00 -.702E+01   -.740E-02 -.218E-02 0.130E-02
   -.428E+01 0.528E+01 -.907E+02   0.470E+01 -.488E+01 0.973E+02   -.341E+00 -.329E+00 -.578E+01   -.118E-01 -.714E-03 0.321E-02
   -.716E+01 -.318E+01 -.991E+02   0.777E+01 0.312E+01 0.107E+03   -.550E+00 0.622E-01 -.651E+01   0.534E-02 0.854E-02 -.134E-02
   -.616E+00 -.169E+02 -.652E+02   0.696E+00 0.185E+02 0.703E+02   -.905E-01 -.137E+01 -.444E+01   0.134E-02 -.683E-02 0.419E-02
   -.486E+01 0.764E+01 -.103E+03   0.501E+01 -.783E+01 0.110E+03   -.152E+00 0.173E+00 -.654E+01   0.510E-02 -.257E-02 -.422E-02
   -.534E+01 -.170E+02 -.115E+03   0.507E+01 0.186E+02 0.123E+03   0.235E+00 -.140E+01 -.783E+01   -.231E-02 0.772E-02 -.115E-02
   0.451E+02 -.346E+01 -.169E+03   -.467E+02 0.261E+01 0.179E+03   0.141E+01 0.756E+00 -.831E+01   0.482E-02 0.567E-02 -.415E-02
   0.311E+02 0.157E+02 -.157E+03   -.323E+02 -.147E+02 0.166E+03   0.109E+01 -.943E+00 -.761E+01   0.711E-03 -.990E-02 0.901E-03
   0.171E+02 -.328E+02 -.124E+03   -.168E+02 0.351E+02 0.133E+03   -.282E+00 -.200E+01 -.710E+01   0.241E-02 0.516E-02 0.525E-03
   0.168E+01 -.120E+02 -.102E+03   -.221E+01 0.120E+02 0.108E+03   0.443E+00 0.406E-02 -.526E+01   -.647E-02 -.235E-02 0.754E-03
   0.865E+00 0.696E+01 -.112E+03   -.111E+01 -.663E+01 0.120E+03   0.221E+00 -.314E+00 -.668E+01   -.821E-02 0.150E-02 0.442E-02
   -.508E+01 -.283E-01 -.101E+03   0.552E+01 0.393E+00 0.108E+03   -.395E+00 -.336E+00 -.598E+01   -.888E-02 0.560E-03 -.532E-03
   -.339E+02 0.139E+02 -.163E+03   0.336E+02 -.159E+02 0.171E+03   0.269E+00 0.172E+01 -.675E+01   0.201E-02 -.111E-02 0.167E-02
   -.291E+02 -.276E+01 -.129E+03   0.296E+02 0.492E+01 0.136E+03   -.434E+00 -.190E+01 -.559E+01   0.270E-02 0.701E-03 0.925E-02
   -.145E+02 -.356E+02 -.105E+03   0.141E+02 0.380E+02 0.112E+03   0.373E+00 -.209E+01 -.562E+01   -.105E-02 0.117E-01 0.282E-02
   0.864E+01 0.221E+02 0.136E+03   -.943E+01 -.238E+02 -.151E+03   0.709E+00 0.141E+01 0.128E+02   0.143E-02 0.706E-02 -.746E-03
   0.166E+02 -.340E+01 0.674E+02   -.184E+02 0.379E+01 -.725E+02   0.159E+01 -.341E+00 0.446E+01   0.301E-02 -.925E-02 0.216E-02
   0.532E+01 -.196E+02 0.930E+02   -.543E+01 0.203E+02 -.101E+03   0.946E-01 -.669E+00 0.717E+01   0.702E-02 0.123E-01 -.315E-02
   -.432E+01 -.106E+02 0.891E+02   0.533E+01 0.104E+02 -.953E+02   -.850E+00 0.181E+00 0.547E+01   -.876E-03 0.591E-03 -.340E-02
   0.189E+02 0.894E+01 0.116E+03   -.208E+02 -.894E+01 -.125E+03   0.161E+01 0.184E-01 0.778E+01   -.663E-02 -.139E-01 0.698E-02
   0.347E+01 0.524E+01 0.994E+02   -.340E+01 -.553E+01 -.107E+03   -.826E-01 0.233E+00 0.650E+01   0.410E-02 0.837E-02 0.811E-02
   -.206E+01 -.692E+01 0.730E+02   0.110E+01 0.683E+01 -.777E+02   0.817E+00 0.837E-01 0.412E+01   -.334E-02 0.737E-02 0.804E-02
   -.624E+01 0.726E+01 0.101E+03   0.631E+01 -.748E+01 -.108E+03   -.552E-01 0.200E+00 0.643E+01   -.672E-02 -.636E-02 0.907E-02
   -.883E+01 0.754E+01 0.913E+02   0.886E+01 -.813E+01 -.979E+02   -.548E-02 0.500E+00 0.571E+01   0.500E-02 0.370E-03 0.875E-02
 -----------------------------------------------------------------------------------------------
   0.284E+02 -.268E+02 -.136E+01   0.160E-12 0.888E-12 0.995E-13   -.111E+02 0.109E+02 0.351E+00   0.777E-03 0.205E-02 0.217E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02361      5.49201      2.36971         0.017949      0.036952      0.065395
      0.01452      9.19894      2.42652        -0.013790     -0.000383     -0.000208
      4.02477      1.90330      2.34526         0.049336     -0.021083      0.001473
      3.79456      5.65839      2.39012        -0.036369     -0.000109      0.024088
      3.80131      9.44102      2.38949         0.025141      0.002715      0.003836
      7.73371      1.89212      2.39935        -0.069480      0.006740      0.040538
      7.59042      5.65205      2.39170        -0.015290      0.022638      0.020177
      7.58407      9.45112      2.39146        -0.024742     -0.027912     -0.060874
     11.27588      0.04283      9.31487        -0.018025     -0.042023     -0.019762
     11.29176      3.60152      0.05834        -0.021557      0.010445      0.003665
     -0.00139      7.47081     -0.01523         0.005600     -0.026851      0.004355
      3.77491     -0.00044     -0.01206        -0.007239     -0.004461     -0.014346
      3.75782      3.77574      9.55875         0.057683      0.035589     -0.012623
      3.80615      7.55423      0.00973        -0.052891     -0.006825     -0.036050
      7.52725      0.01247      0.00327         0.011627     -0.033742      0.001353
      7.55494      3.77539     -0.00210        -0.004370      0.007260     -0.063405
      7.56779      7.55984      0.01749        -0.008997      0.001639     -0.018255
      1.94956     11.25928      7.17374         0.025877      0.013550      0.048764
      1.83245      3.87820      7.24955        -0.028322     -0.021679      0.016611
      1.90660      7.56011      7.21486         0.008305      0.033737      0.005226
      5.65514      0.01243      7.13816        -0.003845     -0.045387      0.052904
      5.64508      3.80137      7.19239         0.060136      0.013463      0.001874
      5.68469      7.55525      7.18284        -0.007385      0.011667     -0.054495
      9.33615      0.06252      7.10856         0.043289     -0.009267      0.026213
      9.43016      3.78544      7.17850         0.007013     -0.039706      0.019012
      9.43598      7.56905      7.16782        -0.025475      0.026254     -0.037065
      1.86485      1.93716      5.04265        -0.067526      0.018850     -0.005253
      1.91114      5.68479      4.77115        -0.029830      0.041924     -0.032253
      1.91413      9.43654      4.78006        -0.002310     -0.017152      0.030267
      5.77083      1.91454      4.78795         0.066850      0.037233      0.003272
      5.68766      5.66746      4.76875        -0.018703      0.036750     -0.002471
      5.68440      9.43334      4.77045        -0.011798     -0.041477      0.023796
      9.63353      1.92213      4.71644        -0.045371      0.013928      0.006451
      9.47259      5.65696      4.78783         0.018849      0.041160     -0.034143
      9.46044      9.45758      4.80129         0.004783     -0.039626      0.032444
     11.27786      1.80178      0.08222         0.027032      0.051624      0.058956
     -0.00286      5.71341      0.35244        -0.007530     -0.019991      0.026705
     -0.00488      9.65828      0.64504        -0.006145     -0.051304     -0.001762
      3.78857      1.89042      0.36249         0.004361     -0.015848      0.003874
      3.78782      5.67371      0.41728         0.013314      0.038280     -0.011420
      3.82264      9.44769      0.41613        -0.001757     -0.038331      0.019061
      7.60171      1.89173      0.40550        -0.010389      0.027722     -0.009200
      7.56908      5.68007      0.41801         0.001529     -0.046694     -0.008402
      7.53918      9.44559      0.41660        -0.009436      0.002986      0.004834
      0.52480      0.52782      2.27715        -0.158956     -0.122284      0.002106
      0.06100      3.78654      1.89572        -0.000399     -0.040683     -0.011292
      0.01032      7.49803      2.00036        -0.002049      0.004708     -0.004607
      3.73932      0.02428      1.96549         0.013241      0.023776     -0.031954
      3.71589      3.75884      1.97468         0.019440      0.028037     -0.010675
      3.77603      7.56318      1.99096        -0.002177     -0.036921     -0.031266
      7.54739      0.00929      1.96680         0.033594     -0.025537     -0.007298
      7.58684      3.77895      1.98258        -0.001833      0.032579     -0.028103
      7.58874      7.56380      1.99740        -0.004544      0.013567     -0.014732
      0.10683      1.92378      4.66588         0.104394      0.016043     -0.020695
      0.02366      5.60925      4.37192         0.046644      0.036381      0.004346
      0.02186      9.42684      4.41129         0.009960      0.019875      0.003580
      3.54730      1.91048      4.11600         0.055967      0.007772      0.039898
      3.79198      5.69535      4.36191        -0.008548     -0.016618      0.022434
      3.79054      9.40279      4.35790         0.011179      0.006704      0.015714
      7.52218      1.91453      4.42926        -0.038172     -0.009828      0.000833
      7.56086      5.66523      4.36885        -0.023922     -0.014437      0.010146
      7.56476      9.42856      4.36226        -0.057234      0.018630      0.009847
      1.34774      1.38731      2.43795         0.143190      0.141060      0.044003
      1.90909      5.66693      2.80820        -0.015444     -0.011108      0.042813
      1.88889      9.47755      2.81140        -0.009262      0.017376     -0.006127
      5.72798      1.90879      2.78416        -0.014660     -0.026808     -0.009298
      5.67454      5.64059      2.78806         0.008870      0.025959      0.013976
      5.67550      9.47065      2.78910        -0.011591     -0.004641      0.024889
      9.43580      1.83593      2.88043         0.059151     -0.001305     -0.036480
      9.45712      5.64333      2.80170        -0.023543      0.000076     -0.035249
      9.47512      9.52410      2.80065         0.014319     -0.026138      0.016997
      1.95579     -0.01063      5.22640        -0.041369     -0.028868      0.017946
      1.95761      3.82464      5.26879        -0.017283      0.043970     -0.020839
      1.89820      7.55214      5.20732        -0.003295      0.010804      0.020883
      5.60217      0.01657      5.16495         0.004746      0.009570      0.022612
      5.59874      3.78375      5.18423        -0.006942     -0.002018     -0.005393
      5.66769      7.55473      5.19530         0.024642     -0.021926     -0.007393
      9.43018      0.02068      5.17213         0.015510     -0.013338     -0.006440
      9.42971      3.78636      5.19509         0.001140     -0.027336      0.014610
      9.46037      7.55177      5.18686        -0.004341      0.055803     -0.027610
      1.94361      1.89637      6.87145         0.017180      0.014293     -0.015858
      1.88906      5.70730      6.81207         0.003339     -0.023301     -0.017411
      1.92847      9.42003      6.78047        -0.021968      0.008587     -0.037124
      5.64416      1.90447      6.74629        -0.015594     -0.028070     -0.018559
      5.68602      5.66992      6.76100         0.010656      0.017531     -0.014288
      5.69645      9.44076      6.74665        -0.018421      0.010931      0.009710
      9.43618      1.90057      6.80561        -0.022215      0.016589     -0.023722
      9.44691      5.68084      6.75997        -0.023820     -0.004778      0.046472
      9.40035      9.43965      6.74503         0.009612      0.013123     -0.041920
      1.90613     -0.04413      9.12596         0.021321      0.017842      0.002252
      1.87610      3.79793      9.18861         0.009362     -0.023827     -0.009104
      1.89553      7.62766      9.18544         0.011974     -0.006066     -0.018883
      5.66527      0.01410      9.14183        -0.037063      0.021957     -0.010938
      5.66695      3.79030      9.17912        -0.002972     -0.029789     -0.014373
      5.68062      7.56813      9.17379        -0.028064     -0.023305     -0.015260
      9.38749     11.27277      9.09623         0.038460      0.008729     -0.022922
      9.43043      3.80821      9.15965         0.009655     -0.017591      0.015189
      9.45168      7.63156      9.17473        -0.018590     -0.000770      0.010089
     -0.00342     11.26468      7.48989         0.019366     -0.013656     -0.033106
     -0.00337      3.80219      7.55277         0.044047     -0.012061      0.004489
      0.00741      7.57756      7.60629         0.004126     -0.000654      0.046692
      3.79498     11.29469      7.57031         0.030878      0.017706      0.022466
      3.78082      3.81744      7.61664        -0.030161     -0.002806      0.008215
      3.79795      7.54686      7.61055        -0.027483     -0.015592      0.006852
      7.51334      0.02747      7.54545        -0.023719      0.003706     -0.008462
      7.53806      3.78133      7.59597        -0.005681     -0.000625      0.012310
      7.56072      7.53860      7.60651         0.025252     -0.014257     -0.018144
 -----------------------------------------------------------------------------------
    total drift:                               -0.012266      0.074771     -0.161948


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.26998114 eV

  energy  without entropy=    -1176.26998114  energy(sigma->0) =    -1176.26998114
 
 d Force = 0.6081130E-03[-0.584E-04, 0.127E-02]  d Energy = 0.6107868E-03-0.267E-05
 d Force = 0.6196577E+00[ 0.615E+00, 0.624E+00]  d Ewald  = 0.6196571E+00 0.584E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7749: real time    2.7940


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0573
    FEWALD:  cpu time    0.0032: real time    0.0033

 real space projection operators:
  total allocation   :      26268.27 KBytes
  max/ min on nodes  :       2199.11       2181.22

    ORTHCH:  cpu time    0.3421: real time    0.3461
     LOOP+:  cpu time  426.0993: real time  431.0102


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3308: real time    0.3323
    SETDIJ:  cpu time    2.4319: real time    2.4461
     EDDAV:  cpu time   57.4221: real time   57.8951
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1170: real time    0.1170
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.3044: real time   60.7930

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.8666381E-02  (-0.5568915E-01)
 number of electron     851.9999989 magnetization       0.0000001
 augmentation part      163.9798055 magnetization       0.0004527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.44524613
  -Hartree energ DENC   =    -26080.72006788
  -exchange      EXHF   =      2658.01972118
  -V(xc)+E(xc)   XCENC  =      3214.42388511
  PAW double counting   =    104481.36193958  -103520.85700919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.86166745
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26132190 eV

  energy without entropy =    -1176.26132190  energy(sigma->0) =    -1176.26132190
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3180
    SETDIJ:  cpu time    2.4315: real time    2.4318
     EDDAV:  cpu time   58.7562: real time   59.3636
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1179
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6253: real time   62.2335

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1064234E-01  (-0.5231172E-02)
 number of electron     851.9999988 magnetization       0.0000001
 augmentation part      163.9796418 magnetization       0.0004424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.44524613
  -Hartree energ DENC   =    -26080.60925140
  -exchange      EXHF   =      2658.00020061
  -V(xc)+E(xc)   XCENC  =      3214.41850171
  PAW double counting   =    104480.12888693  -103519.62995017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.95222866
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27196424 eV

  energy without entropy =    -1176.27196424  energy(sigma->0) =    -1176.27196424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    0.3200
    SETDIJ:  cpu time    2.4985: real time    2.5033
     EDDAV:  cpu time   59.7039: real time   60.4285
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.6437: real time   63.3737

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.6928753E-03  (-0.4896057E-03)
 number of electron     851.9999988 magnetization       0.0000001
 augmentation part      163.9801516 magnetization       0.0004419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.44524613
  -Hartree energ DENC   =    -26080.51660009
  -exchange      EXHF   =      2658.00560011
  -V(xc)+E(xc)   XCENC  =      3214.41628665
  PAW double counting   =    104478.78520732  -103518.29207179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.04295606
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27265711 eV

  energy without entropy =    -1176.27265711  energy(sigma->0) =    -1176.27265711
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3176
    SETDIJ:  cpu time    2.4351: real time    2.4378
     EDDAV:  cpu time   58.4273: real time   59.2738
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1243: real time    0.1246
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3059: real time   62.1561

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3665432E-04  (-0.3063661E-04)
 number of electron     851.9999988 magnetization       0.0000001
 augmentation part      163.9801151 magnetization       0.0004330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.44524613
  -Hartree energ DENC   =    -26080.48337588
  -exchange      EXHF   =      2658.00635207
  -V(xc)+E(xc)   XCENC  =      3214.41570148
  PAW double counting   =    104477.84500117  -103517.35574461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.07243143
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27262046 eV

  energy without entropy =    -1176.27262046  energy(sigma->0) =    -1176.27262046
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3152: real time    0.3208
    SETDIJ:  cpu time    2.4370: real time    2.4454
     EDDAV:  cpu time   59.0413: real time   59.6936
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.7944: real time   62.4606

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.9814830E-05  (-0.6321656E-05)
 number of electron     851.9999988 magnetization       0.0000001
 augmentation part      163.9801151 magnetization       0.0004330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.44524613
  -Hartree energ DENC   =    -26080.47080007
  -exchange      EXHF   =      2658.00646217
  -V(xc)+E(xc)   XCENC  =      3214.41553303
  PAW double counting   =    104477.30470668  -103516.81633655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.08405265
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27261064 eV

  energy without entropy =    -1176.27261064  energy(sigma->0) =    -1176.27261064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0851       2 -72.0696       3 -72.0730       4 -72.4808       5 -72.5214
       6 -72.0904       7 -72.4303       8 -72.4793       9 -72.0334      10 -72.0419
      11 -72.4109      12 -72.5008      13 -72.4356      14 -72.4985      15 -72.4581
      16 -72.4157      17 -72.4531      18 -72.4690      19 -72.3517      20 -72.4714
      21 -72.4774      22 -72.4621      23 -72.5149      24 -72.3590      25 -72.3610
      26 -72.4639      27 -72.0178      28 -72.4556      29 -72.4993      30 -72.4026
      31 -72.4567      32 -72.5044      33 -72.0506      34 -72.3933      35 -72.4370
      36 -63.8664      37 -64.0896      38 -64.1358      39 -64.1488      40 -64.1634
      41 -64.1872      42 -64.0979      43 -64.1068      44 -64.1189      45 -68.9377
      46 -63.8931      47 -64.6535      48 -64.1947      49 -64.1579      50 -64.1760
      51 -64.1436      52 -64.0975      53 -64.1159      54 -63.8845      55 -64.0688
      56 -64.1422      57 -64.1467      58 -64.1140      59 -64.1947      60 -64.1287
      61 -64.1002      62 -64.1779      63 -68.9408      64 -64.1255      65 -64.2087
      66 -64.6654      67 -64.1198      68 -64.1814      69 -63.9008      70 -64.0919
      71 -64.1491      72 -64.2019      73 -64.1492      74 -64.1248      75 -64.1784
      76 -64.1419      77 -64.1434      78 -64.1307      79 -64.0263      80 -64.0701
      81 -64.4136      82 -64.2413      83 -64.3234      84 -64.1937      85 -64.1588
      86 -64.1762      87 -63.9697      88 -64.0582      89 -64.0997      90 -64.1973
      91 -64.1224      92 -64.1573      93 -64.1360      94 -64.0824      95 -64.1561
      96 -64.1505      97 -64.0193      98 -64.1483      99 -64.4410     100 -63.9690
     101 -64.1987     102 -64.3136     103 -64.1016     104 -64.1752     105 -64.2633
     106 -64.0493     107 -64.1602
 
 
 
 E-fermi :   2.4009     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.4009499012

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4935      1.00000
      2     -58.4789      1.00000
      3     -58.4701      1.00000
      4     -58.4690      1.00000
      5     -58.4653      1.00000
      6     -58.4571      1.00000
      7     -58.4478      1.00000
      8     -58.4442      1.00000
      9     -58.4437      1.00000
     10     -58.4423      1.00000
     11     -58.4376      1.00000
     12     -58.4289      1.00000
     13     -58.4280      1.00000
     14     -58.4169      1.00000
     15     -58.4148      1.00000
     16     -58.4127      1.00000
     17     -58.4112      1.00000
     18     -58.3987      1.00000
     19     -58.3975      1.00000
     20     -58.3912      1.00000
     21     -58.3901      1.00000
     22     -58.3870      1.00000
     23     -58.3716      1.00000
     24     -58.3540      1.00000
     25     -58.3367      1.00000
     26     -58.3293      1.00000
     27     -58.3161      1.00000
     28     -58.1229      1.00000
     29     -58.1204      1.00000
     30     -58.0909      1.00000
     31     -58.0854      1.00000
     32     -58.0713      1.00000
     33     -58.0581      1.00000
     34     -58.0351      1.00000
     35     -58.0241      1.00000
     36     -33.3167      1.00000
     37     -33.2912      1.00000
     38     -33.2795      1.00000
     39     -33.2603      1.00000
     40     -33.2583      1.00000
     41     -33.2549      1.00000
     42     -33.2343      1.00000
     43     -33.2293      1.00000
     44     -33.2110      1.00000
     45     -33.2102      1.00000
     46     -33.2039      1.00000
     47     -33.2025      1.00000
     48     -33.2001      1.00000
     49     -33.1919      1.00000
     50     -33.1845      1.00000
     51     -33.1711      1.00000
     52     -33.1650      1.00000
     53     -33.1617      1.00000
     54     -33.1511      1.00000
     55     -33.1406      1.00000
     56     -33.1327      1.00000
     57     -33.1231      1.00000
     58     -33.1197      1.00000
     59     -33.1186      1.00000
     60     -33.1128      1.00000
     61     -33.1082      1.00000
     62     -33.0984      1.00000
     63     -33.0926      1.00000
     64     -33.0898      1.00000
     65     -33.0860      1.00000
     66     -33.0839      1.00000
     67     -33.0721      1.00000
     68     -33.0708      1.00000
     69     -33.0681      1.00000
     70     -33.0656      1.00000
     71     -33.0634      1.00000
     72     -33.0527      1.00000
     73     -33.0507      1.00000
     74     -33.0488      1.00000
     75     -33.0453      1.00000
     76     -33.0387      1.00000
     77     -33.0377      1.00000
     78     -33.0343      1.00000
     79     -33.0288      1.00000
     80     -33.0276      1.00000
     81     -33.0231      1.00000
     82     -33.0221      1.00000
     83     -33.0131      1.00000
     84     -33.0105      1.00000
     85     -33.0061      1.00000
     86     -32.9999      1.00000
     87     -32.9971      1.00000
     88     -32.9932      1.00000
     89     -32.9906      1.00000
     90     -32.9868      1.00000
     91     -32.9783      1.00000
     92     -32.9730      1.00000
     93     -32.9661      1.00000
     94     -32.9604      1.00000
     95     -32.9580      1.00000
     96     -32.9481      1.00000
     97     -32.9468      1.00000
     98     -32.9448      1.00000
     99     -32.9423      1.00000
    100     -32.9346      1.00000
    101     -32.9285      1.00000
    102     -32.9229      1.00000
    103     -32.9154      1.00000
    104     -32.9134      1.00000
    105     -32.9117      1.00000
    106     -32.9039      1.00000
    107     -32.9015      1.00000
    108     -32.8948      1.00000
    109     -32.8877      1.00000
    110     -32.8856      1.00000
    111     -32.8816      1.00000
    112     -32.8790      1.00000
    113     -32.8777      1.00000
    114     -32.8660      1.00000
    115     -32.8607      1.00000
    116     -32.8576      1.00000
    117     -32.8546      1.00000
    118     -32.8489      1.00000
    119     -32.8422      1.00000
    120     -32.8135      1.00000
    121     -32.7926      1.00000
    122     -32.7726      1.00000
    123     -32.7687      1.00000
    124     -32.7647      1.00000
    125     -32.7163      1.00000
    126     -32.7115      1.00000
    127     -32.6965      1.00000
    128     -32.6917      1.00000
    129     -32.6877      1.00000
    130     -32.6816      1.00000
    131     -32.6752      1.00000
    132     -32.6719      1.00000
    133     -32.6699      1.00000
    134     -32.6621      1.00000
    135     -32.6393      1.00000
    136     -32.6293      1.00000
    137     -32.6156      1.00000
    138     -32.5994      1.00000
    139     -32.5700      1.00000
    140     -32.5586      1.00000
    141     -26.5983      1.00000
    142     -17.1670      1.00000
    143     -16.8060      1.00000
    144     -16.7984      1.00000
    145     -16.7699      1.00000
    146     -16.7022      1.00000
    147     -16.5817      1.00000
    148     -16.5724      1.00000
    149     -16.5206      1.00000
    150     -16.4987      1.00000
    151     -16.4613      1.00000
    152     -16.4242      1.00000
    153     -16.2811      1.00000
    154     -16.2361      1.00000
    155     -16.2206      1.00000
    156     -16.1216      1.00000
    157     -16.0993      1.00000
    158     -16.0500      1.00000
    159     -15.9797      1.00000
    160     -15.9690      1.00000
    161     -15.9645      1.00000
    162     -15.9542      1.00000
    163     -15.9522      1.00000
    164     -15.9451      1.00000
    165     -15.9083      1.00000
    166     -15.9065      1.00000
    167     -15.8971      1.00000
    168     -15.8853      1.00000
    169     -15.8775      1.00000
    170     -15.8672      1.00000
    171     -15.8523      1.00000
    172     -15.8471      1.00000
    173     -15.8392      1.00000
    174     -15.8268      1.00000
    175     -15.8136      1.00000
    176     -15.8065      1.00000
    177     -15.7799      1.00000
    178     -15.7514      1.00000
    179     -15.6954      1.00000
    180     -15.6675      1.00000
    181     -15.6587      1.00000
    182     -15.6440      1.00000
    183     -15.6418      1.00000
    184     -15.6319      1.00000
    185     -15.6288      1.00000
    186     -15.6031      1.00000
    187     -15.5796      1.00000
    188     -15.5643      1.00000
    189     -15.5556      1.00000
    190     -15.5440      1.00000
    191     -15.5315      1.00000
    192     -15.5244      1.00000
    193     -15.5153      1.00000
    194     -15.4963      1.00000
    195     -15.4815      1.00000
    196     -15.4769      1.00000
    197     -15.4647      1.00000
    198     -15.4599      1.00000
    199     -15.4478      1.00000
    200     -15.4400      1.00000
    201     -15.4285      1.00000
    202     -15.4113      1.00000
    203     -15.4019      1.00000
    204     -15.3693      1.00000
    205     -15.3457      1.00000
    206     -15.3324      1.00000
    207     -15.3026      1.00000
    208     -15.1659      1.00000
    209     -15.1113      1.00000
    210     -15.0807      1.00000
    211     -15.0458      1.00000
    212     -13.3079      1.00000
    213      -6.4859      1.00000
    214      -6.1243      1.00000
    215      -4.3247      1.00000
    216      -3.0487      1.00000
    217      -3.0170      1.00000
    218      -3.0133      1.00000
    219      -2.9819      1.00000
    220      -2.9778      1.00000
    221      -2.9665      1.00000
    222      -2.9634      1.00000
    223      -2.9493      1.00000
    224      -2.9222      1.00000
    225      -2.9055      1.00000
    226      -2.8972      1.00000
    227      -2.8881      1.00000
    228      -2.8495      1.00000
    229      -2.8475      1.00000
    230      -2.8412      1.00000
    231      -2.7995      1.00000
    232      -2.7678      1.00000
    233      -2.7446      1.00000
    234      -2.7298      1.00000
    235      -2.6373      1.00000
    236      -2.5076      1.00000
    237      -2.4976      1.00000
    238      -2.4232      1.00000
    239      -2.3713      1.00000
    240      -2.3675      1.00000
    241      -2.3239      1.00000
    242      -2.3183      1.00000
    243      -2.2602      1.00000
    244      -2.1713      1.00000
    245      -2.1478      1.00000
    246      -2.1338      1.00000
    247      -2.0916      1.00000
    248      -1.9822      1.00000
    249      -1.9820      1.00000
    250      -1.9744      1.00000
    251      -1.9339      1.00000
    252      -1.9263      1.00000
    253      -1.9233      1.00000
    254      -1.9122      1.00000
    255      -1.9050      1.00000
    256      -1.9030      1.00000
    257      -1.8861      1.00000
    258      -1.8803      1.00000
    259      -1.8642      1.00000
    260      -1.8557      1.00000
    261      -1.8304      1.00000
    262      -1.8123      1.00000
    263      -1.7835      1.00000
    264      -1.7783      1.00000
    265      -1.7623      1.00000
    266      -1.7401      1.00000
    267      -1.7204      1.00000
    268      -1.7134      1.00000
    269      -1.7017      1.00000
    270      -1.6630      1.00000
    271      -1.6511      1.00000
    272      -1.6445      1.00000
    273      -1.6395      1.00000
    274      -1.6086      1.00000
    275      -1.5991      1.00000
    276      -1.5743      1.00000
    277      -1.5632      1.00000
    278      -1.4621      1.00000
    279      -1.4399      1.00000
    280      -1.4249      1.00000
    281      -1.4117      1.00000
    282      -1.3662      1.00000
    283      -1.3561      1.00000
    284      -1.3208      1.00000
    285      -1.2989      1.00000
    286      -1.2936      1.00000
    287      -1.2668      1.00000
    288      -1.2595      1.00000
    289      -1.2391      1.00000
    290      -1.2265      1.00000
    291      -1.2179      1.00000
    292      -1.2135      1.00000
    293      -1.1852      1.00000
    294      -1.1695      1.00000
    295      -1.1561      1.00000
    296      -1.1496      1.00000
    297      -1.1289      1.00000
    298      -1.1277      1.00000
    299      -1.1130      1.00000
    300      -1.0980      1.00000
    301      -1.0857      1.00000
    302      -1.0769      1.00000
    303      -1.0650      1.00000
    304      -1.0507      1.00000
    305      -1.0383      1.00000
    306      -1.0218      1.00000
    307      -1.0155      1.00000
    308      -0.9914      1.00000
    309      -0.9769      1.00000
    310      -0.9589      1.00000
    311      -0.9534      1.00000
    312      -0.9472      1.00000
    313      -0.9459      1.00000
    314      -0.9148      1.00000
    315      -0.9015      1.00000
    316      -0.8953      1.00000
    317      -0.8442      1.00000
    318      -0.8160      1.00000
    319      -0.7979      1.00000
    320      -0.7564      1.00000
    321      -0.7126      1.00000
    322      -0.7105      1.00000
    323      -0.6277      1.00000
    324      -0.5952      1.00000
    325      -0.5562      1.00000
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    327      -0.4932      1.00000
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    330      -0.2340      1.00000
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    336      -0.1019      1.00000
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    340      -0.0484      1.00000
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    342      -0.0358      1.00000
    343      -0.0198      1.00000
    344      -0.0164      1.00000
    345       0.0587      1.00000
    346       0.0735      1.00000
    347       0.1127      1.00000
    348       0.1352      1.00000
    349       0.1648      1.00000
    350       0.2898      1.00000
    351       0.3326      1.00000
    352       0.3545      1.00000
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    354       0.3999      1.00000
    355       0.4090      1.00000
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    367       0.6867      1.00000
    368       0.7165      1.00000
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    370       0.7476      1.00000
    371       0.7808      1.00000
    372       0.8022      1.00000
    373       0.8306      1.00000
    374       0.8429      1.00000
    375       0.9300      1.00000
    376       0.9337      1.00000
    377       0.9964      1.00000
    378       1.0333      1.00000
    379       1.0674      1.00000
    380       1.0768      1.00000
    381       1.0863      1.00000
    382       1.1344      1.00000
    383       1.1615      1.00000
    384       1.1816      1.00000
    385       1.1938      1.00000
    386       1.2174      1.00000
    387       1.2417      1.00000
    388       1.2632      1.00000
    389       1.2950      1.00000
    390       1.2971      1.00000
    391       1.3097      1.00000
    392       1.3235      1.00000
    393       1.3670      1.00000
    394       1.3703      1.00000
    395       1.3713      1.00000
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    398       1.3996      1.00000
    399       1.4154      1.00000
    400       1.4223      1.00000
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    503       8.0579      0.00000
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    505       8.1715      0.00000
    506       8.2430      0.00000
    507       8.2801      0.00000
    508       8.2842      0.00000
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    510       8.3424      0.00000
    511       8.3442      0.00000
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    526       8.7361      0.00000
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    528       8.8460      0.00000
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    556       9.9182      0.00000
    557       9.9335      0.00000
    558       9.9659      0.00000
    559       9.9836      0.00000
    560      10.0100      0.00000
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    563      10.0983      0.00000
    564      10.1440      0.00000
    565      10.1657      0.00000
    566      10.2005      0.00000
    567      10.2157      0.00000
    568      10.2315      0.00000
 Fermi energy:         2.4009499012

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4936      1.00000
      2     -58.4789      1.00000
      3     -58.4700      1.00000
      4     -58.4690      1.00000
      5     -58.4653      1.00000
      6     -58.4572      1.00000
      7     -58.4478      1.00000
      8     -58.4442      1.00000
      9     -58.4437      1.00000
     10     -58.4423      1.00000
     11     -58.4376      1.00000
     12     -58.4289      1.00000
     13     -58.4280      1.00000
     14     -58.4169      1.00000
     15     -58.4148      1.00000
     16     -58.4127      1.00000
     17     -58.4112      1.00000
     18     -58.3987      1.00000
     19     -58.3975      1.00000
     20     -58.3913      1.00000
     21     -58.3906      1.00000
     22     -58.3865      1.00000
     23     -58.3716      1.00000
     24     -58.3539      1.00000
     25     -58.3367      1.00000
     26     -58.3293      1.00000
     27     -58.3161      1.00000
     28     -58.1239      1.00000
     29     -58.1197      1.00000
     30     -58.0921      1.00000
     31     -58.0838      1.00000
     32     -58.0726      1.00000
     33     -58.0568      1.00000
     34     -58.0331      1.00000
     35     -58.0264      1.00000
     36     -33.3167      1.00000
     37     -33.2912      1.00000
     38     -33.2795      1.00000
     39     -33.2604      1.00000
     40     -33.2582      1.00000
     41     -33.2549      1.00000
     42     -33.2343      1.00000
     43     -33.2293      1.00000
     44     -33.2110      1.00000
     45     -33.2102      1.00000
     46     -33.2039      1.00000
     47     -33.2025      1.00000
     48     -33.2001      1.00000
     49     -33.1919      1.00000
     50     -33.1845      1.00000
     51     -33.1711      1.00000
     52     -33.1651      1.00000
     53     -33.1617      1.00000
     54     -33.1511      1.00000
     55     -33.1407      1.00000
     56     -33.1327      1.00000
     57     -33.1232      1.00000
     58     -33.1197      1.00000
     59     -33.1186      1.00000
     60     -33.1129      1.00000
     61     -33.1083      1.00000
     62     -33.0984      1.00000
     63     -33.0926      1.00000
     64     -33.0898      1.00000
     65     -33.0860      1.00000
     66     -33.0838      1.00000
     67     -33.0720      1.00000
     68     -33.0708      1.00000
     69     -33.0681      1.00000
     70     -33.0656      1.00000
     71     -33.0634      1.00000
     72     -33.0527      1.00000
     73     -33.0507      1.00000
     74     -33.0489      1.00000
     75     -33.0453      1.00000
     76     -33.0387      1.00000
     77     -33.0377      1.00000
     78     -33.0343      1.00000
     79     -33.0288      1.00000
     80     -33.0275      1.00000
     81     -33.0231      1.00000
     82     -33.0221      1.00000
     83     -33.0131      1.00000
     84     -33.0105      1.00000
     85     -33.0062      1.00000
     86     -32.9999      1.00000
     87     -32.9971      1.00000
     88     -32.9931      1.00000
     89     -32.9907      1.00000
     90     -32.9868      1.00000
     91     -32.9783      1.00000
     92     -32.9730      1.00000
     93     -32.9661      1.00000
     94     -32.9603      1.00000
     95     -32.9580      1.00000
     96     -32.9481      1.00000
     97     -32.9468      1.00000
     98     -32.9448      1.00000
     99     -32.9423      1.00000
    100     -32.9346      1.00000
    101     -32.9285      1.00000
    102     -32.9229      1.00000
    103     -32.9154      1.00000
    104     -32.9133      1.00000
    105     -32.9117      1.00000
    106     -32.9039      1.00000
    107     -32.9015      1.00000
    108     -32.8948      1.00000
    109     -32.8878      1.00000
    110     -32.8856      1.00000
    111     -32.8817      1.00000
    112     -32.8790      1.00000
    113     -32.8777      1.00000
    114     -32.8665      1.00000
    115     -32.8601      1.00000
    116     -32.8575      1.00000
    117     -32.8546      1.00000
    118     -32.8489      1.00000
    119     -32.8422      1.00000
    120     -32.8134      1.00000
    121     -32.7932      1.00000
    122     -32.7725      1.00000
    123     -32.7687      1.00000
    124     -32.7643      1.00000
    125     -32.7159      1.00000
    126     -32.7119      1.00000
    127     -32.6970      1.00000
    128     -32.6920      1.00000
    129     -32.6870      1.00000
    130     -32.6820      1.00000
    131     -32.6752      1.00000
    132     -32.6720      1.00000
    133     -32.6696      1.00000
    134     -32.6620      1.00000
    135     -32.6382      1.00000
    136     -32.6306      1.00000
    137     -32.6152      1.00000
    138     -32.6000      1.00000
    139     -32.5693      1.00000
    140     -32.5596      1.00000
    141     -26.5984      1.00000
    142     -17.1669      1.00000
    143     -16.8059      1.00000
    144     -16.7983      1.00000
    145     -16.7699      1.00000
    146     -16.7020      1.00000
    147     -16.5811      1.00000
    148     -16.5727      1.00000
    149     -16.5207      1.00000
    150     -16.4988      1.00000
    151     -16.4613      1.00000
    152     -16.4239      1.00000
    153     -16.2809      1.00000
    154     -16.2359      1.00000
    155     -16.2207      1.00000
    156     -16.1216      1.00000
    157     -16.0994      1.00000
    158     -16.0501      1.00000
    159     -15.9785      1.00000
    160     -15.9693      1.00000
    161     -15.9642      1.00000
    162     -15.9535      1.00000
    163     -15.9526      1.00000
    164     -15.9454      1.00000
    165     -15.9083      1.00000
    166     -15.9064      1.00000
    167     -15.8973      1.00000
    168     -15.8846      1.00000
    169     -15.8778      1.00000
    170     -15.8677      1.00000
    171     -15.8524      1.00000
    172     -15.8468      1.00000
    173     -15.8393      1.00000
    174     -15.8268      1.00000
    175     -15.8140      1.00000
    176     -15.8059      1.00000
    177     -15.7799      1.00000
    178     -15.7513      1.00000
    179     -15.6957      1.00000
    180     -15.6675      1.00000
    181     -15.6583      1.00000
    182     -15.6439      1.00000
    183     -15.6415      1.00000
    184     -15.6317      1.00000
    185     -15.6289      1.00000
    186     -15.6033      1.00000
    187     -15.5798      1.00000
    188     -15.5635      1.00000
    189     -15.5556      1.00000
    190     -15.5437      1.00000
    191     -15.5320      1.00000
    192     -15.5243      1.00000
    193     -15.5152      1.00000
    194     -15.4961      1.00000
    195     -15.4816      1.00000
    196     -15.4767      1.00000
    197     -15.4650      1.00000
    198     -15.4597      1.00000
    199     -15.4476      1.00000
    200     -15.4401      1.00000
    201     -15.4284      1.00000
    202     -15.4115      1.00000
    203     -15.4024      1.00000
    204     -15.3693      1.00000
    205     -15.3456      1.00000
    206     -15.3325      1.00000
    207     -15.3025      1.00000
    208     -15.1676      1.00000
    209     -15.1152      1.00000
    210     -15.0786      1.00000
    211     -15.0421      1.00000
    212     -13.3082      1.00000
    213      -6.4945      1.00000
    214      -6.1260      1.00000
    215      -4.3150      1.00000
    216      -3.0490      1.00000
    217      -3.0171      1.00000
    218      -3.0133      1.00000
    219      -2.9817      1.00000
    220      -2.9781      1.00000
    221      -2.9660      1.00000
    222      -2.9639      1.00000
    223      -2.9493      1.00000
    224      -2.9224      1.00000
    225      -2.9054      1.00000
    226      -2.8972      1.00000
    227      -2.8881      1.00000
    228      -2.8498      1.00000
    229      -2.8470      1.00000
    230      -2.8413      1.00000
    231      -2.7994      1.00000
    232      -2.7676      1.00000
    233      -2.7449      1.00000
    234      -2.7299      1.00000
    235      -2.6373      1.00000
    236      -2.5083      1.00000
    237      -2.4972      1.00000
    238      -2.4230      1.00000
    239      -2.3719      1.00000
    240      -2.3666      1.00000
    241      -2.3233      1.00000
    242      -2.3186      1.00000
    243      -2.2597      1.00000
    244      -2.1725      1.00000
    245      -2.1470      1.00000
    246      -2.1326      1.00000
    247      -2.0918      1.00000
    248      -1.9829      1.00000
    249      -1.9798      1.00000
    250      -1.9749      1.00000
    251      -1.9333      1.00000
    252      -1.9260      1.00000
    253      -1.9233      1.00000
    254      -1.9105      1.00000
    255      -1.9058      1.00000
    256      -1.9022      1.00000
    257      -1.8865      1.00000
    258      -1.8805      1.00000
    259      -1.8641      1.00000
    260      -1.8556      1.00000
    261      -1.8304      1.00000
    262      -1.8122      1.00000
    263      -1.7837      1.00000
    264      -1.7779      1.00000
    265      -1.7622      1.00000
    266      -1.7398      1.00000
    267      -1.7204      1.00000
    268      -1.7134      1.00000
    269      -1.7019      1.00000
    270      -1.6640      1.00000
    271      -1.6504      1.00000
    272      -1.6431      1.00000
    273      -1.6397      1.00000
    274      -1.6085      1.00000
    275      -1.5991      1.00000
    276      -1.5744      1.00000
    277      -1.5643      1.00000
    278      -1.4628      1.00000
    279      -1.4392      1.00000
    280      -1.4253      1.00000
    281      -1.4108      1.00000
    282      -1.3660      1.00000
    283      -1.3564      1.00000
    284      -1.3210      1.00000
    285      -1.2997      1.00000
    286      -1.2927      1.00000
    287      -1.2666      1.00000
    288      -1.2598      1.00000
    289      -1.2385      1.00000
    290      -1.2275      1.00000
    291      -1.2178      1.00000
    292      -1.2138      1.00000
    293      -1.1853      1.00000
    294      -1.1694      1.00000
    295      -1.1562      1.00000
    296      -1.1500      1.00000
    297      -1.1303      1.00000
    298      -1.1262      1.00000
    299      -1.1128      1.00000
    300      -1.0981      1.00000
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    533       9.0141      0.00000
    534       9.0309      0.00000
    535       9.0576      0.00000
    536       9.1133      0.00000
    537       9.1525      0.00000
    538       9.1908      0.00000
    539       9.1984      0.00000
    540       9.2239      0.00000
    541       9.2306      0.00000
    542       9.2659      0.00000
    543       9.2766      0.00000
    544       9.3550      0.00000
    545       9.3656      0.00000
    546       9.5022      0.00000
    547       9.5344      0.00000
    548       9.6881      0.00000
    549       9.7142      0.00000
    550       9.7837      0.00000
    551       9.8233      0.00000
    552       9.8236      0.00000
    553       9.8485      0.00000
    554       9.8895      0.00000
    555       9.9040      0.00000
    556       9.9201      0.00000
    557       9.9337      0.00000
    558       9.9657      0.00000
    559       9.9827      0.00000
    560      10.0111      0.00000
    561      10.0633      0.00000
    562      10.0667      0.00000
    563      10.0983      0.00000
    564      10.1441      0.00000
    565      10.1652      0.00000
    566      10.1997      0.00000
    567      10.2157      0.00000
    568      10.2334      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.103   0.041  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.041 -23.152  -0.002  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.002 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.003   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.004   0.001   0.015  -0.004  -0.000
 -0.002  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.130   0.022   0.010  -0.000  -0.028  -0.010   0.001
-19.130   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.102   0.041  -0.004   7.506  -0.030   0.003
  0.010   0.003   0.041 -23.151  -0.002  -0.030   7.542   0.001
 -0.000  -0.000  -0.004  -0.002 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.506  -0.030   0.003   6.414   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.397  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.001  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.004
 -0.017  -0.010  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.016  -0.001  -0.032   0.002  -0.034   0.014
 -0.134   1.565  -0.005  -0.002   0.000  -0.119  -0.013   0.002  -0.039   0.515  -0.299   0.005  -0.318   0.025  -0.321   0.197
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.004   0.071  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.016  -0.001   0.063  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.001   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.119  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.026  -0.454   0.211   0.010   0.456  -0.017   0.290  -0.131
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.000   0.010  -0.039   0.053  -0.005   0.303  -0.006   0.023  -0.032
  0.000   0.002  -0.000  -0.000  -0.082  -0.002   0.000   0.208   0.046   0.011  -0.008   0.315  -0.013  -0.036  -0.007   0.005
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.046   3.168  -0.061   0.068   0.592   0.182  -1.891   0.035  -0.047
  0.038   0.515  -0.081   0.000   0.002  -0.454  -0.039   0.011  -0.061   4.295  -0.645  -0.043  -1.341   0.036  -2.672   0.405
 -0.016  -0.299   0.043   0.016  -0.001   0.211   0.053  -0.008   0.068  -0.645   8.511   0.053   0.534  -0.048   0.401  -5.542
 -0.001   0.005   0.002  -0.001   0.048   0.010  -0.005   0.315   0.592  -0.043   0.053   3.264   0.038  -0.377   0.026  -0.037
 -0.032  -0.318   0.094   0.063  -0.003   0.456   0.303  -0.013   0.182  -1.341   0.534   0.038  10.447  -0.125   0.873  -0.370
  0.002   0.025  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.891   0.036  -0.048  -0.377  -0.125   1.134  -0.022   0.033
 -0.034  -0.321   0.071  -0.002  -0.002   0.290   0.023  -0.007   0.035  -2.672   0.401   0.026   0.873  -0.022   1.689  -0.264
  0.014   0.197  -0.036  -0.015   0.001  -0.131  -0.032   0.005  -0.047   0.405  -5.542  -0.037  -0.370   0.033  -0.264   3.651
  0.001  -0.004  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.379   0.026  -0.037  -2.073  -0.025   0.244  -0.016   0.026
  0.027   0.200  -0.079  -0.055   0.003  -0.289  -0.209   0.009  -0.125   0.870  -0.371  -0.025  -6.925   0.087  -0.585   0.262
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.244
    2        2.255   6.327   1.793  10.375
    3        2.255   6.328   1.792  10.375
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.166
    6        2.232   6.317   1.699  10.249
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.166
    9        2.252   6.327   1.771  10.350
   10        2.235   6.315   1.675  10.225
   11        2.231   6.302   1.674  10.207
   12        2.230   6.320   1.625  10.175
   13        2.232   6.324   1.623  10.178
   14        2.229   6.318   1.617  10.165
   15        2.229   6.316   1.625  10.170
   16        2.229   6.318   1.616  10.163
   17        2.230   6.319   1.619  10.168
   18        2.235   6.336   1.658  10.230
   19        2.233   6.327   1.650  10.210
   20        2.233   6.326   1.630  10.189
   21        2.233   6.326   1.630  10.189
   22        2.228   6.314   1.618  10.160
   23        2.228   6.314   1.614  10.157
   24        2.233   6.327   1.650  10.211
   25        2.229   6.319   1.613  10.161
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.773  10.353
   28        2.228   6.315   1.623  10.167
   29        2.230   6.320   1.626  10.177
   30        2.232   6.303   1.681  10.216
   31        2.229   6.318   1.617  10.165
   32        2.229   6.318   1.617  10.165
   33        2.235   6.315   1.675  10.226
   34        2.230   6.319   1.619  10.168
   35        2.231   6.323   1.623  10.177
   36        1.588   3.536   0.000   5.124
   37        1.580   3.527   0.000   5.107
   38        1.576   3.529   0.000   5.105
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.618   3.348   0.000   4.966
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.549   0.000   5.124
   49        1.575   3.551   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.131
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.575   3.551   0.000   5.126
   56        1.576   3.554   0.000   5.130
   57        1.576   3.530   0.000   5.106
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.340   0.000   4.959
   64        1.576   3.553   0.000   5.129
   65        1.575   3.550   0.000   5.125
   66        1.583   3.564   0.000   5.147
   67        1.576   3.548   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.554   0.000   5.130
   71        1.574   3.549   0.000   5.123
   72        1.577   3.551   0.000   5.128
   73        1.578   3.558   0.000   5.135
   74        1.575   3.551   0.000   5.126
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.124
   77        1.576   3.550   0.000   5.126
   78        1.577   3.554   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.125
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.127
   87        1.577   3.548   0.000   5.126
   88        1.576   3.550   0.000   5.126
   89        1.577   3.551   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.577   3.553   0.000   5.130
   92        1.575   3.545   0.000   5.120
   93        1.576   3.552   0.000   5.127
   94        1.576   3.547   0.000   5.123
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.578   3.565   0.000   5.143
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.548   0.000   5.124
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.834 476.293  57.829 725.957



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25        0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35        0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.006   0.000   0.006
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.003
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1127: real time    3.8920
    FORLOC:  cpu time    0.0346: real time    0.0346
    FORHF :  cpu time  114.3096: real time  116.7767
    FORNL :  cpu time    0.8077: real time    0.8316
    STRESS:  cpu time    2.4373: real time    2.5124
    FORCOR:  cpu time    0.3460: real time    0.3461
    FORHAR:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21482.27130-21460.89171-14978.80323   211.71896   288.30365   279.36209
  Hartree  7278.05108  7289.71121 11512.68065    88.91319   179.10445   176.19087
  E(xc)   -3311.07335 -3311.03316 -3309.96140     0.37868     0.20863     0.19043
  Local     -78.91821  -110.70292-10762.91988  -277.32447  -458.83021  -447.70257
  n-local -1039.80527 -1039.75344 -1036.25533    -2.60024    -2.06703    -2.07219
  augment  2306.39033  2306.24529  2301.92558    -1.27400     0.04130     0.05853
  Kinetic 15837.70481 15835.86830 15789.17111   -19.15761    -5.12798    -4.39454
  Fock    -2681.64100 -2681.51019 -2681.22515    -0.69236    -0.85558    -0.81251
  -------------------------------------------------------------------------------------
  Total      -2.31970    -2.82340     3.85557    -0.03785     0.77724     0.82012
  in kB      -3.02694    -3.68422     5.03108    -0.04939     1.01422     1.07016
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+02 0.882E+02 -.591E+01   0.120E+02 -.890E+02 0.625E+01   0.813E-01 -.267E+01 -.547E+00   -.128E-02 -.485E-02 -.105E-01
   0.156E+02 -.191E+03 0.134E+02   -.158E+02 0.188E+03 -.149E+02   -.403E-01 -.206E+01 -.160E+01   -.357E-02 0.564E-02 -.537E-02
   0.188E+03 -.123E+02 -.165E+02   -.185E+03 0.125E+02 0.181E+02   0.192E+01 0.162E+00 0.161E+01   -.828E-02 -.169E-02 -.419E-02
   0.300E+02 0.522E+02 0.136E+01   -.301E+02 -.521E+02 -.131E+01   0.521E-01 0.353E-02 0.109E+00   0.831E-02 0.922E-02 -.377E-02
   0.439E+02 -.457E+02 0.557E+00   -.437E+02 0.455E+02 -.562E+00   0.302E+00 -.236E+00 0.494E-01   0.501E-02 0.112E-01 -.882E-03
   -.888E+02 0.841E+01 0.254E+01   0.896E+02 -.841E+01 -.290E+01   0.267E+01 -.915E-01 0.510E+00   0.594E-03 -.333E-02 -.704E-02
   -.168E+02 0.158E+02 -.145E+01   0.171E+02 -.160E+02 0.145E+01   0.323E+00 -.250E+00 -.847E-02   0.346E-02 -.974E-03 -.227E-02
   -.536E+02 -.308E+02 -.143E+01   0.536E+02 0.308E+02 0.138E+01   0.454E-01 0.819E-02 -.580E-01   0.946E-02 0.503E-02 0.504E-02
   0.157E+02 0.835E+01 -.295E+03   -.162E+02 -.764E+01 0.293E+03   -.333E+00 0.153E+01 -.159E+01   -.511E-02 -.310E-02 0.760E-03
   -.100E+01 0.791E+02 -.152E+03   0.833E+00 -.810E+02 0.154E+03   -.108E+00 -.171E+01 0.114E+01   -.642E-02 -.518E-02 -.790E-02
   -.235E+01 -.106E+03 -.423E+02   0.212E+01 0.103E+03 0.413E+02   -.185E+00 -.233E+01 -.142E+00   0.627E-02 0.928E-02 0.170E-02
   0.447E+02 -.337E+02 -.452E+02   -.447E+02 0.336E+02 0.454E+02   -.121E+00 -.263E-01 0.871E-01   0.362E-02 -.466E-02 -.395E-02
   0.401E+02 0.295E+02 -.610E+02   -.403E+02 -.295E+02 0.607E+02   -.962E-01 -.170E+00 -.368E+00   -.743E-02 -.834E-02 0.373E-02
   0.261E+02 0.632E+01 -.164E+02   -.260E+02 -.633E+01 0.163E+02   0.236E+00 -.668E-01 0.166E-01   0.119E-01 0.761E-02 0.699E-02
   -.443E+02 -.221E+02 -.306E+02   0.443E+02 0.221E+02 0.310E+02   -.105E-01 0.520E-01 0.319E+00   -.465E-02 -.752E-04 0.895E-03
   -.189E+02 0.223E+02 -.304E+02   0.191E+02 -.224E+02 0.302E+02   0.596E-01 -.156E+00 -.689E-01   0.298E-02 -.106E-02 0.492E-02
   -.246E+02 0.151E+01 -.985E+01   0.246E+02 -.152E+01 0.984E+01   0.140E-01 -.388E-01 0.132E+00   0.127E-02 0.146E-01 0.559E-02
   0.289E+02 -.292E+02 0.111E+01   -.280E+02 0.284E+02 -.110E+01   0.508E+00 -.567E+00 -.383E-01   -.390E-03 -.117E-01 -.483E-02
   -.181E+01 0.212E+02 0.692E+01   0.121E+01 -.202E+02 -.654E+01   -.933E+00 0.643E+00 0.255E+00   0.165E-02 -.903E-02 -.731E-02
   0.199E+02 -.201E+01 -.225E+01   -.199E+02 0.196E+01 0.228E+01   0.402E-01 -.779E-01 0.139E+00   0.151E-02 -.134E-04 0.325E-02
   0.826E+01 -.226E+02 0.520E+01   -.825E+01 0.226E+02 -.514E+01   0.110E+00 -.898E-02 -.115E+00   0.446E-02 0.316E-03 -.451E-02
   0.234E+01 0.240E+02 0.170E+02   -.242E+01 -.237E+02 -.168E+02   -.161E+00 0.223E+00 0.150E+00   0.236E-02 -.511E-02 0.246E-02
   0.344E+00 0.169E+01 0.259E+00   -.261E+00 -.179E+01 -.357E+00   0.113E+00 -.772E-02 0.151E-02   0.343E-02 0.857E-02 0.435E-02
   -.185E+02 0.777E-01 -.431E+01   0.176E+02 0.519E+00 0.389E+01   -.684E+00 0.829E+00 -.249E+00   -.509E-02 -.191E-02 0.851E-02
   -.733E+00 0.541E+01 0.152E+01   0.940E+00 -.561E+01 -.147E+01   0.807E-01 -.137E+00 0.152E-01   -.338E-02 -.133E-02 -.271E-02
   -.196E+02 0.605E+00 -.168E+02   0.194E+02 -.512E+00 0.165E+02   -.123E+00 0.134E+00 -.187E+00   0.174E-02 0.861E-02 0.751E-02
   -.730E+01 -.160E+02 0.294E+03   0.655E+01 0.164E+02 -.292E+03   -.141E+01 0.314E+00 0.147E+01   0.253E-02 -.196E-01 0.240E-02
   0.220E+02 0.507E+02 0.300E+02   -.220E+02 -.505E+02 -.304E+02   0.601E-01 0.369E-01 -.397E+00   0.497E-02 -.967E-03 -.488E-02
   0.311E+02 -.465E+02 0.436E+02   -.311E+02 0.464E+02 -.438E+02   0.471E-01 0.599E-01 -.176E+00   -.378E-03 -.774E-02 -.552E-02
   0.113E+03 -.508E+00 0.390E+02   -.110E+03 0.779E+00 -.381E+02   0.250E+01 0.152E+00 0.342E-01   0.377E-02 -.103E-01 -.502E-02
   -.605E+00 0.229E+02 0.891E+01   0.588E+00 -.230E+02 -.892E+01   0.157E+00 -.147E-01 -.166E+00   0.771E-02 -.143E-02 0.383E-02
   -.501E+01 -.244E+02 0.164E+02   0.500E+01 0.242E+02 -.163E+02   0.897E-01 -.155E+00 -.187E-01   0.718E-02 0.717E-02 -.477E-03
   -.822E+02 0.355E+00 0.150E+03   0.841E+02 -.186E+00 -.151E+03   0.174E+01 0.661E-01 -.117E+01   -.737E-02 -.728E-02 0.644E-02
   -.224E+02 0.197E+02 0.338E+02   0.225E+02 -.199E+02 -.337E+02   0.259E+00 -.212E+00 0.945E-01   -.104E-02 0.188E-02 0.372E-02
   -.319E+02 -.382E+02 0.628E+02   0.320E+02 0.384E+02 -.625E+02   0.153E+00 0.104E+00 0.378E+00   -.417E-02 0.128E-01 0.363E-02
   0.105E+02 0.803E+01 -.133E+03   -.110E+02 -.711E+01 0.137E+03   0.443E+00 -.790E+00 -.323E+01   -.118E-01 -.647E-02 -.801E-02
   0.760E+00 0.926E+02 0.760E+02   -.846E+00 -.102E+03 -.831E+02   0.663E-01 0.790E+01 0.628E+01   0.488E-02 0.215E-02 0.901E-03
   0.880E+01 -.371E+02 0.673E+02   -.877E+01 0.348E+02 -.755E+02   -.335E-01 0.197E+01 0.718E+01   0.701E-02 0.925E-02 -.203E-02
   0.485E+02 -.244E+01 0.630E+02   -.496E+02 0.228E+01 -.704E+02   0.953E+00 0.133E+00 0.653E+01   0.390E-02 -.310E-02 -.178E-02
   0.119E+02 0.179E+02 0.875E+02   -.118E+02 -.186E+02 -.949E+02   -.115E+00 0.554E+00 0.638E+01   -.536E-02 -.340E-03 0.786E-02
   0.908E+01 -.918E+01 0.878E+02   -.829E+01 0.890E+01 -.952E+02   -.679E+00 0.218E+00 0.644E+01   -.335E-02 0.107E-01 -.141E-02
   -.327E+02 0.253E+01 0.722E+02   0.329E+02 -.243E+01 -.791E+02   -.202E+00 -.676E-01 0.604E+01   0.405E-02 -.261E-02 0.268E-03
   -.102E+02 0.146E+02 0.964E+02   0.103E+02 -.152E+02 -.104E+03   -.143E-01 0.512E+00 0.661E+01   0.913E-03 0.170E-02 0.893E-03
   -.155E+02 -.139E+02 0.926E+02   0.152E+02 0.140E+02 -.100E+03   0.305E+00 -.707E-01 0.663E+01   0.186E-02 -.763E-03 0.331E-03
   0.179E+03 0.787E+02 -.111E+02   -.218E+03 -.116E+03 0.594E+01   0.342E+02 0.325E+02 0.454E+01   0.114E-01 0.271E-04 -.159E-01
   -.251E+02 0.277E+03 -.179E+03   0.259E+02 -.296E+03 0.191E+03   -.645E+00 0.165E+02 -.109E+02   -.260E-02 0.451E-02 -.650E-02
   0.997E+00 0.552E+02 -.755E+02   -.106E+01 -.650E+02 0.806E+02   0.548E-01 0.854E+01 -.443E+01   -.237E-02 0.519E-02 -.529E-02
   0.632E+02 -.331E+02 -.121E+03   -.658E+02 0.327E+02 0.128E+03   0.223E+01 0.416E+00 -.679E+01   0.272E-03 -.144E-02 0.242E-02
   0.869E+02 0.362E+02 -.121E+03   -.904E+02 -.355E+02 0.128E+03   0.303E+01 -.666E+00 -.622E+01   -.168E-02 -.685E-02 -.491E-02
   0.176E+02 0.796E+01 -.102E+03   -.183E+02 -.867E+01 0.109E+03   0.578E+00 0.594E+00 -.663E+01   0.122E-01 0.110E-01 0.177E-02
   -.284E+02 -.231E+02 -.107E+03   0.268E+02 0.236E+02 0.115E+03   0.144E+01 -.392E+00 -.664E+01   -.979E-02 0.229E-02 -.168E-02
   -.200E+02 0.282E+02 -.103E+03   0.190E+02 -.288E+02 0.110E+03   0.870E+00 0.565E+00 -.618E+01   0.106E-01 -.469E-02 0.228E-02
   -.151E+02 0.364E+01 -.107E+03   0.152E+02 -.431E+01 0.114E+03   -.903E-01 0.596E+00 -.685E+01   0.238E-02 0.451E-02 0.426E-02
   -.124E+02 -.858E+01 0.139E+03   0.117E+02 0.881E+01 -.144E+03   0.665E+00 -.177E+00 0.382E+01   -.105E-01 -.116E-01 0.664E-03
   -.749E+01 0.352E+02 -.698E+02   0.782E+01 -.355E+02 0.765E+02   -.249E+00 0.322E+00 -.583E+01   -.517E-03 -.115E-01 0.423E-03
   0.276E+01 -.492E+02 -.629E+02   -.260E+01 0.502E+02 0.703E+02   -.130E+00 -.857E+00 -.647E+01   -.352E-02 -.672E-02 0.422E-02
   0.332E+02 -.841E+01 -.674E+02   -.304E+02 0.833E+01 0.755E+02   -.241E+01 0.891E-01 -.711E+01   -.116E-01 -.998E-02 -.752E-02
   0.106E+02 0.154E+02 -.936E+02   -.103E+02 -.149E+02 0.101E+03   -.301E+00 -.457E+00 -.667E+01   0.311E-03 0.420E-02 -.666E-02
   0.881E+01 -.836E+01 -.897E+02   -.851E+01 0.747E+01 0.972E+02   -.254E+00 0.774E+00 -.653E+01   0.680E-02 -.564E-03 -.550E-02
   -.952E+02 -.172E+01 -.749E+02   0.105E+03 0.189E+01 0.819E+02   -.827E+01 -.145E+00 -.608E+01   0.181E-02 -.583E-02 0.147E-02
   -.163E+02 0.972E+01 -.957E+02   0.173E+02 -.967E+01 0.103E+03   -.873E+00 -.547E-01 -.657E+01   -.117E-02 0.151E-01 -.215E-02
   -.173E+02 -.766E+01 -.875E+02   0.179E+02 0.711E+01 0.949E+02   -.546E+00 0.496E+00 -.640E+01   0.481E-02 -.390E-02 -.509E-03
   -.781E+02 -.187E+03 -.408E+01   0.114E+03 0.228E+03 0.958E+01   -.313E+02 -.358E+02 -.476E+01   -.957E-02 0.943E-03 0.907E-03
   0.233E+02 0.320E+02 0.107E+03   -.237E+02 -.307E+02 -.115E+03   0.356E+00 -.116E+01 0.676E+01   0.457E-02 0.784E-03 -.122E-01
   0.300E+02 -.621E+02 0.121E+03   -.292E+02 0.645E+02 -.129E+03   -.642E+00 -.203E+01 0.690E+01   0.905E-03 -.522E-02 0.100E-02
   -.510E+02 -.170E+01 0.753E+02   0.605E+02 0.183E+01 -.805E+02   -.832E+01 -.138E+00 0.450E+01   -.310E-02 0.773E-02 -.127E-02
   -.489E+01 0.169E+02 0.105E+03   0.577E+01 -.172E+02 -.113E+03   -.762E+00 0.339E+00 0.678E+01   0.301E-02 -.894E-02 -.179E-02
   -.830E+01 -.188E+02 0.101E+03   0.919E+01 0.195E+02 -.109E+03   -.788E+00 -.650E+00 0.662E+01   0.654E-02 0.151E-02 -.127E-02
   -.278E+03 0.260E+02 0.177E+03   0.296E+03 -.269E+02 -.189E+03   -.164E+02 0.780E+00 0.108E+02   -.858E-02 -.140E-01 0.443E-02
   -.297E+02 0.194E+02 0.102E+03   0.305E+02 -.184E+02 -.109E+03   -.749E+00 -.854E+00 0.594E+01   -.247E-02 0.106E-02 0.429E-02
   -.403E+02 -.894E+02 0.119E+03   0.399E+02 0.931E+02 -.126E+03   0.329E+00 -.321E+01 0.608E+01   0.838E-03 0.918E-02 -.538E-02
   0.136E+01 -.462E+02 0.173E+03   -.319E+00 0.476E+02 -.182E+03   -.940E+00 -.126E+01 0.850E+01   0.595E-02 -.219E-02 -.462E-02
   -.147E+02 0.332E+02 0.164E+03   0.167E+02 -.329E+02 -.171E+03   -.173E+01 -.260E+00 0.670E+01   0.862E-03 -.448E-02 0.500E-02
   0.125E+02 0.109E+01 0.102E+03   -.127E+02 -.760E+00 -.108E+03   0.187E+00 -.273E+00 0.522E+01   0.516E-03 0.540E-02 -.616E-02
   0.349E+02 -.204E+02 0.124E+03   -.372E+02 0.203E+02 -.132E+03   0.206E+01 0.133E+00 0.707E+01   0.193E-02 -.296E-02 0.258E-02
   0.383E+02 0.168E+02 0.105E+03   -.408E+02 -.165E+02 -.112E+03   0.219E+01 -.294E+00 0.561E+01   0.435E-02 -.260E-02 0.315E-02
   0.161E+01 0.533E+01 0.102E+03   -.212E+01 -.563E+01 -.109E+03   0.465E+00 0.247E+00 0.597E+01   -.384E-02 0.144E-02 0.530E-02
   -.162E+02 -.313E+02 0.158E+03   0.152E+02 0.324E+02 -.166E+03   0.931E+00 -.955E+00 0.762E+01   -.746E-02 0.505E-05 0.190E-02
   0.774E+00 0.324E+02 0.130E+03   -.278E+01 -.331E+02 -.136E+03   0.177E+01 0.636E+00 0.560E+01   -.838E-02 -.493E-02 -.155E-02
   -.922E+01 0.815E+00 0.115E+03   0.916E+01 -.842E+00 -.123E+03   0.537E-01 0.665E-01 0.677E+01   0.184E-02 0.409E-02 0.680E-02
   -.199E+02 -.967E+01 -.134E+03   0.214E+02 0.103E+02 0.148E+03   -.122E+01 -.576E+00 -.129E+02   -.160E-01 -.346E-02 -.406E-02
   0.430E+01 0.455E+01 -.720E+02   -.411E+01 -.384E+01 0.767E+02   -.168E+00 -.607E+00 -.413E+01   0.299E-02 0.899E-02 -.107E-02
   0.108E+02 0.471E+01 -.867E+02   -.107E+02 -.588E+01 0.928E+02   -.742E-01 0.102E+01 -.538E+01   0.499E-02 -.422E-03 0.368E-02
   0.219E+02 -.909E+01 -.910E+02   -.227E+02 0.956E+01 0.990E+02   0.662E+00 -.422E+00 -.701E+01   0.231E-02 -.131E-02 0.352E-02
   -.453E+01 0.547E+01 -.906E+02   0.498E+01 -.509E+01 0.972E+02   -.375E+00 -.317E+00 -.576E+01   -.671E-02 -.672E-04 0.383E-02
   -.686E+01 -.350E+01 -.989E+02   0.743E+01 0.345E+01 0.106E+03   -.523E+00 0.529E-01 -.650E+01   0.117E-01 0.657E-02 -.155E-02
   -.563E+00 -.161E+02 -.651E+02   0.631E+00 0.177E+02 0.701E+02   -.778E-01 -.137E+01 -.442E+01   -.181E-03 -.875E-02 0.902E-02
   -.480E+01 0.774E+01 -.102E+03   0.493E+01 -.796E+01 0.110E+03   -.133E+00 0.202E+00 -.656E+01   0.474E-02 0.282E-03 -.846E-02
   -.543E+01 -.173E+02 -.115E+03   0.518E+01 0.190E+02 0.124E+03   0.221E+00 -.141E+01 -.783E+01   -.594E-02 0.412E-02 0.397E-02
   0.451E+02 -.329E+01 -.170E+03   -.467E+02 0.244E+01 0.179E+03   0.140E+01 0.758E+00 -.833E+01   0.240E-02 -.132E-02 -.711E-02
   0.308E+02 0.156E+02 -.157E+03   -.320E+02 -.145E+02 0.166E+03   0.108E+01 -.949E+00 -.763E+01   -.409E-02 -.409E-02 -.339E-03
   0.176E+02 -.326E+02 -.125E+03   -.173E+02 0.348E+02 0.133E+03   -.242E+00 -.197E+01 -.710E+01   -.957E-03 0.688E-02 0.181E-02
   0.154E+01 -.122E+02 -.103E+03   -.208E+01 0.122E+02 0.109E+03   0.445E+00 -.284E-01 -.528E+01   0.200E-02 -.902E-02 0.727E-03
   0.100E+01 0.716E+01 -.112E+03   -.125E+01 -.686E+01 0.120E+03   0.212E+00 -.288E+00 -.668E+01   -.111E-02 0.671E-02 0.567E-02
   -.460E+01 -.360E-01 -.101E+03   0.499E+01 0.396E+00 0.108E+03   -.365E+00 -.335E+00 -.600E+01   -.233E-02 0.462E-02 0.160E-03
   -.338E+02 0.137E+02 -.163E+03   0.335E+02 -.156E+02 0.171E+03   0.272E+00 0.170E+01 -.675E+01   -.647E-02 -.615E-02 0.290E-02
   -.291E+02 -.264E+01 -.130E+03   0.296E+02 0.478E+01 0.136E+03   -.440E+00 -.188E+01 -.560E+01   -.105E-02 0.360E-02 0.663E-02
   -.143E+02 -.354E+02 -.105E+03   0.138E+02 0.378E+02 0.112E+03   0.373E+00 -.205E+01 -.560E+01   -.117E-02 0.134E-01 0.997E-03
   0.896E+01 0.221E+02 0.136E+03   -.976E+01 -.238E+02 -.150E+03   0.712E+00 0.144E+01 0.128E+02   -.580E-02 0.475E-02 0.158E-02
   0.169E+02 -.346E+01 0.673E+02   -.187E+02 0.387E+01 -.724E+02   0.161E+01 -.361E+00 0.446E+01   -.580E-02 -.647E-02 0.197E-02
   0.524E+01 -.192E+02 0.931E+02   -.534E+01 0.199E+02 -.101E+03   0.915E-01 -.617E+00 0.715E+01   0.202E-02 0.137E-01 -.841E-02
   -.422E+01 -.106E+02 0.893E+02   0.522E+01 0.104E+02 -.955E+02   -.853E+00 0.162E+00 0.549E+01   0.290E-03 -.591E-02 -.470E-02
   0.190E+02 0.869E+01 0.116E+03   -.209E+02 -.866E+01 -.125E+03   0.165E+01 -.977E-02 0.780E+01   -.118E-02 -.104E-01 0.579E-02
   0.307E+01 0.558E+01 0.993E+02   -.297E+01 -.591E+01 -.107E+03   -.991E-01 0.271E+00 0.651E+01   0.887E-02 0.120E-01 0.687E-02
   -.234E+01 -.678E+01 0.731E+02   0.138E+01 0.669E+01 -.778E+02   0.822E+00 0.896E-01 0.415E+01   0.545E-03 0.326E-02 0.920E-02
   -.602E+01 0.715E+01 0.101E+03   0.607E+01 -.736E+01 -.108E+03   -.598E-01 0.185E+00 0.645E+01   -.306E-02 -.496E-02 0.694E-02
   -.906E+01 0.740E+01 0.911E+02   0.910E+01 -.799E+01 -.976E+02   -.504E-02 0.507E+00 0.570E+01   0.451E-02 0.399E-02 0.925E-02
 -----------------------------------------------------------------------------------------------
   0.281E+02 -.266E+02 -.127E+01   0.355E-12 -.142E-12 0.469E-12   -.110E+02 0.108E+02 0.344E+00   0.180E-01 0.400E-02 0.258E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02364      5.49241      2.37082         0.014328      0.016840      0.036908
      0.01460      9.19870      2.42680        -0.021201      0.007087      0.003305
      4.02653      1.90290      2.34576         0.013638     -0.020737     -0.002021
      3.79388      5.65751      2.39035        -0.028737      0.010164      0.020639
      3.80144      9.44014      2.38954         0.004292     -0.004323      0.000315
      7.73364      1.89165      2.39978        -0.062472      0.021078      0.024695
      7.58992      5.65243      2.39162        -0.007581      0.011482      0.018510
      7.58253      9.45112      2.39035         0.008800     -0.034645     -0.027373
     11.27581      0.04280      9.31438        -0.009768     -0.036513      0.009831
     11.29187      3.60128      0.05904        -0.019497      0.035154      0.002256
     -0.00232      7.47083     -0.01527         0.017397     -0.038408      0.011075
      3.77485     -0.00037     -0.01161        -0.002530     -0.003825     -0.015609
      3.75920      3.77589      9.55887         0.030464      0.031804     -0.018917
      3.80542      7.55434      0.00898        -0.050003     -0.009008     -0.030544
      7.52797      0.01215      0.00306        -0.004973     -0.026862      0.001198
      7.55471      3.77488     -0.00237         0.014232      0.010318     -0.061094
      7.56758      7.55937      0.01695        -0.010828     -0.016263     -0.023688
      1.94939     11.26011      7.17483         0.044678      0.020220      0.030632
      1.83218      3.87817      7.25046        -0.021129     -0.012383      0.005108
      1.90622      7.56147      7.21457         0.001460     -0.006724      0.008422
      5.65515      0.01198      7.13924        -0.013166     -0.032628      0.022298
      5.64538      3.80141      7.19237         0.053668      0.010392     -0.019997
      5.68447      7.55517      7.18241        -0.006053      0.008314     -0.043606
      9.33658      0.06228      7.10815         0.034426      0.008266      0.014119
      9.43033      3.78465      7.17904         0.008553     -0.011338      0.009078
      9.43553      7.56978      7.16664        -0.036280     -0.002102     -0.010888
      1.86460      1.93822      5.04238        -0.035439      0.012826      0.011616
      1.91064      5.68534      4.77141        -0.022270      0.033515     -0.005871
      1.91417      9.43775      4.78096        -0.005917     -0.013771      0.020525
      5.77130      1.91496      4.78808         0.032961      0.028253      0.021191
      5.68713      5.66799      4.76792        -0.008587      0.025072      0.008696
      5.68393      9.43292      4.77017         0.001093     -0.023407      0.036100
      9.63369      1.92185      4.71567        -0.032931      0.032994      0.008955
      9.47240      5.65724      4.78725         0.012015      0.014603     -0.008732
      9.46044      9.45674      4.80141        -0.001002     -0.031515      0.002339
     11.27895      1.80250      0.08296         0.023808      0.006433      0.049034
     -0.00373      5.71316      0.35257        -0.004524     -0.013930      0.034139
     -0.00614      9.65730      0.64519        -0.001822     -0.031026     -0.017516
      3.78850      1.89029      0.36287         0.007650     -0.010240      0.003958
      3.78884      5.67401      0.41655         0.010731      0.020989     -0.000898
      3.82337      9.44672      0.41617        -0.003931     -0.019725      0.022006
      7.60133      1.89159      0.40539        -0.008493      0.018750     -0.003489
      7.56881      5.67986      0.41793         0.001715     -0.044873     -0.015411
      7.53892      9.44595      0.41643        -0.008672      0.001481     -0.001555
      0.52328      0.52763      2.27905        -0.012093      0.029094      0.027212
      0.06110      3.78582      1.89638         0.000949     -0.015421     -0.009334
      0.01054      7.49794      2.00094        -0.000148     -0.003525     -0.006147
      3.73981      0.02430      1.96518         0.014973      0.016338     -0.026052
      3.71666      3.75924      1.97527         0.022463      0.020698     -0.018335
      3.77458      7.56219      1.99061         0.000488     -0.020133     -0.023919
      7.54867      0.00874      1.96683         0.029712     -0.010522     -0.010737
      7.58525      3.77926      1.98208         0.003707      0.016846     -0.023426
      7.58815      7.56375      1.99673        -0.004373      0.015649     -0.013857
      0.10806      1.92477      4.66599         0.065589      0.010168     -0.025019
      0.02369      5.61111      4.37182         0.032790      0.029963      0.007789
      0.02209      9.42780      4.41096         0.003360      0.014583      0.012219
      3.54892      1.91124      4.11675         0.048999      0.003288      0.026465
      3.79193      5.69513      4.36258        -0.006784     -0.013376      0.011483
      3.78990      9.40305      4.35856         0.016556      0.003952      0.005448
      7.52186      1.91476      4.42909         0.001544     -0.010751     -0.007737
      7.56089      5.66361      4.36874        -0.021796     -0.005330      0.005101
      7.56415      9.42930      4.36220        -0.054291      0.016306      0.008534
      1.34973      1.38743      2.43821        -0.003247     -0.009965      0.014871
      1.90858      5.66688      2.80965        -0.002275     -0.011912      0.023760
      1.88875      9.47846      2.81131        -0.001281      0.015223     -0.005666
      5.72874      1.90733      2.78423         0.000413     -0.022778     -0.016543
      5.67433      5.64196      2.78808         0.004541      0.023817      0.011568
      5.67501      9.47063      2.78904        -0.012719     -0.007249      0.019784
      9.43663      1.83710      2.87957         0.045976     -0.004802     -0.026165
      9.45706      5.64331      2.80101        -0.027267      0.001234     -0.026837
      9.47463      9.52316      2.80116         0.012585     -0.027456      0.014029
      1.95505     -0.01034      5.22717        -0.037025     -0.026892      0.016453
      1.95733      3.82492      5.26838        -0.018241      0.039041     -0.021326
      1.89810      7.55211      5.20798        -0.004093      0.023125      0.018635
      5.60220      0.01681      5.16472         0.005241     -0.002127      0.030484
      5.59851      3.78377      5.18360        -0.004696      0.001309      0.001006
      5.66835      7.55505      5.19446         0.021955     -0.026352     -0.004838
      9.43095      0.02032      5.17185         0.015336      0.001770     -0.002134
      9.43067      3.78664      5.19548         0.002643     -0.034508     -0.001792
      9.45985      7.55188      5.18599        -0.002952      0.054254     -0.021245
      1.94538      1.89644      6.87200         0.005039      0.010232     -0.025383
      1.88856      5.70638      6.81212         0.002756      0.007097     -0.015307
      1.92774      9.42057      6.78031        -0.019097      0.007533     -0.027480
      5.64436      1.90404      6.74593        -0.013931     -0.019525     -0.010584
      5.68709      5.67009      6.76051         0.005645      0.015497     -0.012877
      5.69505      9.44034      6.74692        -0.016596      0.017285      0.005610
      9.43613      1.90131      6.80482        -0.020955     -0.020972     -0.021377
      9.44610      5.68074      6.76087        -0.020146      0.009370      0.026084
      9.40103      9.43955      6.74470         0.007441      0.022621     -0.033584
      1.90592     -0.04431      9.12680         0.018345      0.015513      0.001525
      1.87641      3.79809      9.18875         0.020746     -0.024811     -0.001934
      1.89554      7.62753      9.18525         0.008751     -0.002065     -0.016646
      5.66534      0.01500      9.14193        -0.028401      0.017669     -0.005930
      5.66752      3.78905      9.17869        -0.011842     -0.027130     -0.011783
      5.68101      7.56807      9.17381        -0.037453     -0.022102     -0.026846
      9.38794     11.27343      9.09589         0.034045      0.008356     -0.025617
      9.43044      3.80695      9.15898         0.005267     -0.017252      0.028359
      9.45153      7.63068      9.17457        -0.033862      0.007441      0.006437
     -0.00291     11.26403      7.48966         0.008619     -0.006847     -0.030509
     -0.00292      3.80219      7.55286         0.035905     -0.016771      0.007319
      0.00689      7.57682      7.60727         0.005822      0.008198      0.029588
      3.79507     11.29511      7.57116         0.021299      0.012339      0.022323
      3.78103      3.81846      7.61608        -0.015321     -0.006353      0.025426
      3.79702      7.54605      7.60978        -0.014748     -0.012018      0.011269
      7.51330      0.02668      7.54458        -0.005313      0.003039      0.001498
      7.53867      3.78133      7.59537        -0.023001     -0.002036      0.019656
      7.56018      7.53903      7.60545         0.036347     -0.009650     -0.012708
 -----------------------------------------------------------------------------------
    total drift:                               -0.007337      0.063677     -0.145319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27261064 eV

  energy  without entropy=    -1176.27261064  energy(sigma->0) =    -1176.27261064
 
 d Force = 0.2610474E-02[ 0.168E-02, 0.354E-02]  d Energy = 0.2629508E-02-0.190E-04
 d Force = 0.1095933E+01[ 0.109E+01, 0.110E+01]  d Ewald  = 0.1095932E+01 0.431E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7951: real time    2.8081


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002630  1 .order   -0.002610   -0.003544   -0.001677
  (g-gl).g = 0.601E-02      g.g   = 0.572E-02  gl.gl    = 0.126E-01
 g(Force)  = 0.572E-02   g(Stress)= 0.000E+00 ortho     =-0.198E-03
 gamma     =   0.47762
 trial     =   0.63026
 opt step  =   1.19665  (harmonic =   1.19665) maximal distance =0.00377599
 next E    = -1176.273345   (d E  =  -0.00336)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0497
    FEWALD:  cpu time    0.0023: real time    0.0028

 real space projection operators:
  total allocation   :      26269.06 KBytes
  max/ min on nodes  :       2200.16       2181.17

    ORTHCH:  cpu time    0.3076: real time    0.3128
     LOOP+:  cpu time  436.3369: real time  449.4188


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3349: real time    0.3405
    SETDIJ:  cpu time    2.4366: real time    2.4433
     EDDAV:  cpu time   58.0819: real time   58.5593
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1194
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9750: real time   61.4647

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.8288334E-02  (-0.4499389E-01)
 number of electron     851.9999986 magnetization       0.0000001
 augmentation part      163.9786363 magnetization       0.0004273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.41822877
  -Hartree energ DENC   =    -26079.78831023
  -exchange      EXHF   =      2657.99805409
  -V(xc)+E(xc)   XCENC  =      3214.40446428
  PAW double counting   =    104477.02663039  -103516.53877979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.76528498
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26433213 eV

  energy without entropy =    -1176.26433213  energy(sigma->0) =    -1176.26433213
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3198
    SETDIJ:  cpu time    2.4396: real time    2.4493
     EDDAV:  cpu time   59.3748: real time   59.8777
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1210: real time    0.1211
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.2568: real time   62.7703

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.8570710E-02  (-0.4206310E-02)
 number of electron     851.9999986 magnetization       0.0000001
 augmentation part      163.9782336 magnetization       0.0004318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.41822877
  -Hartree energ DENC   =    -26079.68886335
  -exchange      EXHF   =      2657.98033465
  -V(xc)+E(xc)   XCENC  =      3214.39977565
  PAW double counting   =    104475.79701171  -103515.31412926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.84592634
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27290284 eV

  energy without entropy =    -1176.27290284  energy(sigma->0) =    -1176.27290284
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3220
    SETDIJ:  cpu time    2.4405: real time    2.4464
     EDDAV:  cpu time   59.7753: real time   60.6628
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1193: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6551: real time   63.5529

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.5491593E-03  (-0.3922119E-03)
 number of electron     851.9999986 magnetization       0.0000001
 augmentation part      163.9788118 magnetization       0.0004324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.41822877
  -Hartree energ DENC   =    -26079.60753079
  -exchange      EXHF   =      2657.98526864
  -V(xc)+E(xc)   XCENC  =      3214.39791116
  PAW double counting   =    104474.54478990  -103514.06514767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.92763735
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27345199 eV

  energy without entropy =    -1176.27345199  energy(sigma->0) =    -1176.27345199
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3185
    SETDIJ:  cpu time    2.4428: real time    2.4450
     EDDAV:  cpu time   58.7842: real time   59.5053
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1205
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6677: real time   62.3915

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.3110971E-04  (-0.2449984E-04)
 number of electron     851.9999985 magnetization       0.0000001
 augmentation part      163.9787894 magnetization       0.0004265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.41822877
  -Hartree energ DENC   =    -26079.57642655
  -exchange      EXHF   =      2657.98581769
  -V(xc)+E(xc)   XCENC  =      3214.39738023
  PAW double counting   =    104473.67886616  -103513.20235789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.95559463
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27342088 eV

  energy without entropy =    -1176.27342088  energy(sigma->0) =    -1176.27342088
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3223
    SETDIJ:  cpu time    2.4454: real time    2.4520
     EDDAV:  cpu time   58.7378: real time   59.5203
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.5057: real time   62.2954

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.8004848E-05  (-0.5179112E-05)
 number of electron     851.9999985 magnetization       0.0000001
 augmentation part      163.9787894 magnetization       0.0004265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.41822877
  -Hartree energ DENC   =    -26079.56455128
  -exchange      EXHF   =      2657.98587768
  -V(xc)+E(xc)   XCENC  =      3214.39722802
  PAW double counting   =    104473.17974188  -103512.70377498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.96682832
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27341288 eV

  energy without entropy =    -1176.27341288  energy(sigma->0) =    -1176.27341288
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0852       2 -72.0663       3 -72.0729       4 -72.4819       5 -72.5243
       6 -72.0967       7 -72.4306       8 -72.4807       9 -72.0404      10 -72.0365
      11 -72.4080      12 -72.5030      13 -72.4380      14 -72.4968      15 -72.4634
      16 -72.4156      17 -72.4545      18 -72.4709      19 -72.3429      20 -72.4706
      21 -72.4772      22 -72.4624      23 -72.5151      24 -72.3672      25 -72.3547
      26 -72.4654      27 -72.0150      28 -72.4509      29 -72.4981      30 -72.3983
      31 -72.4557      32 -72.5038      33 -72.0573      34 -72.3946      35 -72.4379
      36 -63.8673      37 -64.0835      38 -64.1352      39 -64.1492      40 -64.1617
      41 -64.1888      42 -64.0998      43 -64.1066      44 -64.1243      45 -68.9298
      46 -63.8867      47 -64.6515      48 -64.1960      49 -64.1606      50 -64.1742
      51 -64.1495      52 -64.0965      53 -64.1182      54 -63.8867      55 -64.0712
      56 -64.1411      57 -64.1430      58 -64.1132      59 -64.1959      60 -64.1331
      61 -64.0996      62 -64.1739      63 -68.9333      64 -64.1277      65 -64.2048
      66 -64.6714      67 -64.1218      68 -64.1889      69 -63.9052      70 -64.0928
      71 -64.1433      72 -64.2000      73 -64.1428      74 -64.1234      75 -64.1697
      76 -64.1385      77 -64.1461      78 -64.1335      79 -64.0219      80 -64.0779
      81 -64.4098      82 -64.2311      83 -64.3276      84 -64.1911      85 -64.1569
      86 -64.1762      87 -63.9721      88 -64.0498      89 -64.1082      90 -64.2023
      91 -64.1176      92 -64.1549      93 -64.1390      94 -64.0889      95 -64.1545
      96 -64.1595      97 -64.0174      98 -64.1477      99 -64.4498     100 -63.9643
     101 -64.1979     102 -64.3144     103 -64.0976     104 -64.1753     105 -64.2672
     106 -64.0475     107 -64.1610
 
 
 
 E-fermi :   2.4003     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.4003023709

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4951      1.00000
      2     -58.4792      1.00000
      3     -58.4719      1.00000
      4     -58.4685      1.00000
      5     -58.4651      1.00000
      6     -58.4568      1.00000
      7     -58.4487      1.00000
      8     -58.4456      1.00000
      9     -58.4440      1.00000
     10     -58.4430      1.00000
     11     -58.4365      1.00000
     12     -58.4302      1.00000
     13     -58.4280      1.00000
     14     -58.4211      1.00000
     15     -58.4147      1.00000
     16     -58.4124      1.00000
     17     -58.4090      1.00000
     18     -58.3997      1.00000
     19     -58.3989      1.00000
     20     -58.3915      1.00000
     21     -58.3877      1.00000
     22     -58.3836      1.00000
     23     -58.3715      1.00000
     24     -58.3547      1.00000
     25     -58.3444      1.00000
     26     -58.3210      1.00000
     27     -58.3105      1.00000
     28     -58.1230      1.00000
     29     -58.1173      1.00000
     30     -58.0968      1.00000
     31     -58.0850      1.00000
     32     -58.0780      1.00000
     33     -58.0554      1.00000
     34     -58.0411      1.00000
     35     -58.0191      1.00000
     36     -33.3176      1.00000
     37     -33.2918      1.00000
     38     -33.2794      1.00000
     39     -33.2612      1.00000
     40     -33.2585      1.00000
     41     -33.2547      1.00000
     42     -33.2348      1.00000
     43     -33.2295      1.00000
     44     -33.2117      1.00000
     45     -33.2103      1.00000
     46     -33.2041      1.00000
     47     -33.2027      1.00000
     48     -33.2001      1.00000
     49     -33.1921      1.00000
     50     -33.1848      1.00000
     51     -33.1714      1.00000
     52     -33.1666      1.00000
     53     -33.1614      1.00000
     54     -33.1517      1.00000
     55     -33.1408      1.00000
     56     -33.1330      1.00000
     57     -33.1238      1.00000
     58     -33.1202      1.00000
     59     -33.1191      1.00000
     60     -33.1134      1.00000
     61     -33.1078      1.00000
     62     -33.0986      1.00000
     63     -33.0926      1.00000
     64     -33.0895      1.00000
     65     -33.0860      1.00000
     66     -33.0838      1.00000
     67     -33.0714      1.00000
     68     -33.0710      1.00000
     69     -33.0680      1.00000
     70     -33.0652      1.00000
     71     -33.0631      1.00000
     72     -33.0526      1.00000
     73     -33.0501      1.00000
     74     -33.0483      1.00000
     75     -33.0455      1.00000
     76     -33.0388      1.00000
     77     -33.0378      1.00000
     78     -33.0347      1.00000
     79     -33.0292      1.00000
     80     -33.0277      1.00000
     81     -33.0230      1.00000
     82     -33.0221      1.00000
     83     -33.0135      1.00000
     84     -33.0129      1.00000
     85     -33.0048      1.00000
     86     -33.0002      1.00000
     87     -32.9970      1.00000
     88     -32.9936      1.00000
     89     -32.9892      1.00000
     90     -32.9867      1.00000
     91     -32.9782      1.00000
     92     -32.9736      1.00000
     93     -32.9672      1.00000
     94     -32.9603      1.00000
     95     -32.9576      1.00000
     96     -32.9476      1.00000
     97     -32.9468      1.00000
     98     -32.9453      1.00000
     99     -32.9423      1.00000
    100     -32.9350      1.00000
    101     -32.9279      1.00000
    102     -32.9234      1.00000
    103     -32.9148      1.00000
    104     -32.9125      1.00000
    105     -32.9106      1.00000
    106     -32.9037      1.00000
    107     -32.9015      1.00000
    108     -32.8928      1.00000
    109     -32.8871      1.00000
    110     -32.8858      1.00000
    111     -32.8819      1.00000
    112     -32.8785      1.00000
    113     -32.8776      1.00000
    114     -32.8680      1.00000
    115     -32.8604      1.00000
    116     -32.8583      1.00000
    117     -32.8528      1.00000
    118     -32.8480      1.00000
    119     -32.8420      1.00000
    120     -32.8120      1.00000
    121     -32.7958      1.00000
    122     -32.7716      1.00000
    123     -32.7687      1.00000
    124     -32.7654      1.00000
    125     -32.7185      1.00000
    126     -32.7107      1.00000
    127     -32.7014      1.00000
    128     -32.6948      1.00000
    129     -32.6878      1.00000
    130     -32.6820      1.00000
    131     -32.6745      1.00000
    132     -32.6725      1.00000
    133     -32.6707      1.00000
    134     -32.6615      1.00000
    135     -32.6411      1.00000
    136     -32.6283      1.00000
    137     -32.6187      1.00000
    138     -32.5961      1.00000
    139     -32.5747      1.00000
    140     -32.5554      1.00000
    141     -26.5434      1.00000
    142     -17.1673      1.00000
    143     -16.8062      1.00000
    144     -16.7994      1.00000
    145     -16.7699      1.00000
    146     -16.7022      1.00000
    147     -16.5813      1.00000
    148     -16.5717      1.00000
    149     -16.5217      1.00000
    150     -16.4998      1.00000
    151     -16.4625      1.00000
    152     -16.4243      1.00000
    153     -16.2809      1.00000
    154     -16.2362      1.00000
    155     -16.2202      1.00000
    156     -16.1219      1.00000
    157     -16.1012      1.00000
    158     -16.0507      1.00000
    159     -15.9790      1.00000
    160     -15.9701      1.00000
    161     -15.9647      1.00000
    162     -15.9536      1.00000
    163     -15.9514      1.00000
    164     -15.9451      1.00000
    165     -15.9084      1.00000
    166     -15.9070      1.00000
    167     -15.8970      1.00000
    168     -15.8846      1.00000
    169     -15.8772      1.00000
    170     -15.8673      1.00000
    171     -15.8510      1.00000
    172     -15.8476      1.00000
    173     -15.8404      1.00000
    174     -15.8262      1.00000
    175     -15.8147      1.00000
    176     -15.8059      1.00000
    177     -15.7806      1.00000
    178     -15.7523      1.00000
    179     -15.6965      1.00000
    180     -15.6678      1.00000
    181     -15.6586      1.00000
    182     -15.6446      1.00000
    183     -15.6416      1.00000
    184     -15.6321      1.00000
    185     -15.6280      1.00000
    186     -15.6031      1.00000
    187     -15.5795      1.00000
    188     -15.5635      1.00000
    189     -15.5563      1.00000
    190     -15.5432      1.00000
    191     -15.5311      1.00000
    192     -15.5238      1.00000
    193     -15.5143      1.00000
    194     -15.4960      1.00000
    195     -15.4814      1.00000
    196     -15.4764      1.00000
    197     -15.4655      1.00000
    198     -15.4602      1.00000
    199     -15.4480      1.00000
    200     -15.4383      1.00000
    201     -15.4274      1.00000
    202     -15.4116      1.00000
    203     -15.4018      1.00000
    204     -15.3695      1.00000
    205     -15.3461      1.00000
    206     -15.3327      1.00000
    207     -15.3016      1.00000
    208     -15.1656      1.00000
    209     -15.1123      1.00000
    210     -15.0811      1.00000
    211     -15.0453      1.00000
    212     -13.3206      1.00000
    213      -6.4622      1.00000
    214      -6.1099      1.00000
    215      -4.3010      1.00000
    216      -3.0504      1.00000
    217      -3.0191      1.00000
    218      -3.0118      1.00000
    219      -2.9823      1.00000
    220      -2.9777      1.00000
    221      -2.9658      1.00000
    222      -2.9626      1.00000
    223      -2.9473      1.00000
    224      -2.9223      1.00000
    225      -2.9062      1.00000
    226      -2.8988      1.00000
    227      -2.8890      1.00000
    228      -2.8494      1.00000
    229      -2.8466      1.00000
    230      -2.8420      1.00000
    231      -2.7999      1.00000
    232      -2.7673      1.00000
    233      -2.7452      1.00000
    234      -2.7293      1.00000
    235      -2.6386      1.00000
    236      -2.5107      1.00000
    237      -2.4960      1.00000
    238      -2.4243      1.00000
    239      -2.3721      1.00000
    240      -2.3676      1.00000
    241      -2.3244      1.00000
    242      -2.3172      1.00000
    243      -2.2603      1.00000
    244      -2.1709      1.00000
    245      -2.1481      1.00000
    246      -2.1326      1.00000
    247      -2.0917      1.00000
    248      -1.9833      1.00000
    249      -1.9820      1.00000
    250      -1.9728      1.00000
    251      -1.9343      1.00000
    252      -1.9260      1.00000
    253      -1.9236      1.00000
    254      -1.9129      1.00000
    255      -1.9055      1.00000
    256      -1.9030      1.00000
    257      -1.8856      1.00000
    258      -1.8799      1.00000
    259      -1.8641      1.00000
    260      -1.8557      1.00000
    261      -1.8304      1.00000
    262      -1.8126      1.00000
    263      -1.7841      1.00000
    264      -1.7768      1.00000
    265      -1.7622      1.00000
    266      -1.7391      1.00000
    267      -1.7202      1.00000
    268      -1.7130      1.00000
    269      -1.7023      1.00000
    270      -1.6626      1.00000
    271      -1.6508      1.00000
    272      -1.6445      1.00000
    273      -1.6401      1.00000
    274      -1.6083      1.00000
    275      -1.5996      1.00000
    276      -1.5748      1.00000
    277      -1.5641      1.00000
    278      -1.4625      1.00000
    279      -1.4420      1.00000
    280      -1.4245      1.00000
    281      -1.4111      1.00000
    282      -1.3658      1.00000
    283      -1.3565      1.00000
    284      -1.3204      1.00000
    285      -1.2997      1.00000
    286      -1.2933      1.00000
    287      -1.2667      1.00000
    288      -1.2602      1.00000
    289      -1.2388      1.00000
    290      -1.2273      1.00000
    291      -1.2182      1.00000
    292      -1.2132      1.00000
    293      -1.1858      1.00000
    294      -1.1693      1.00000
    295      -1.1564      1.00000
    296      -1.1495      1.00000
    297      -1.1292      1.00000
    298      -1.1281      1.00000
    299      -1.1138      1.00000
    300      -1.0975      1.00000
    301      -1.0846      1.00000
    302      -1.0770      1.00000
    303      -1.0639      1.00000
    304      -1.0511      1.00000
    305      -1.0383      1.00000
    306      -1.0224      1.00000
    307      -1.0153      1.00000
    308      -0.9914      1.00000
    309      -0.9758      1.00000
    310      -0.9597      1.00000
    311      -0.9529      1.00000
    312      -0.9474      1.00000
    313      -0.9457      1.00000
    314      -0.9144      1.00000
    315      -0.9023      1.00000
    316      -0.8958      1.00000
    317      -0.8434      1.00000
    318      -0.8156      1.00000
    319      -0.7980      1.00000
    320      -0.7552      1.00000
    321      -0.7119      1.00000
    322      -0.7102      1.00000
    323      -0.6280      1.00000
    324      -0.5951      1.00000
    325      -0.5557      1.00000
    326      -0.5292      1.00000
    327      -0.4921      1.00000
    328      -0.3429      1.00000
    329      -0.2890      1.00000
    330      -0.2345      1.00000
    331      -0.2214      1.00000
    332      -0.2039      1.00000
    333      -0.1673      1.00000
    334      -0.1378      1.00000
    335      -0.1234      1.00000
    336      -0.1026      1.00000
    337      -0.0990      1.00000
    338      -0.0831      1.00000
    339      -0.0764      1.00000
    340      -0.0480      1.00000
    341      -0.0403      1.00000
    342      -0.0354      1.00000
    343      -0.0196      1.00000
    344      -0.0154      1.00000
    345       0.0582      1.00000
    346       0.0747      1.00000
    347       0.1137      1.00000
    348       0.1342      1.00000
    349       0.1653      1.00000
    350       0.2896      1.00000
    351       0.3322      1.00000
    352       0.3542      1.00000
    353       0.3797      1.00000
    354       0.4000      1.00000
    355       0.4089      1.00000
    356       0.4500      1.00000
    357       0.4615      1.00000
    358       0.4833      1.00000
    359       0.4926      1.00000
    360       0.5311      1.00000
    361       0.5510      1.00000
    362       0.5590      1.00000
    363       0.5938      1.00000
    364       0.6260      1.00000
    365       0.6508      1.00000
    366       0.6650      1.00000
    367       0.6869      1.00000
    368       0.7160      1.00000
    369       0.7253      1.00000
    370       0.7476      1.00000
    371       0.7812      1.00000
    372       0.8018      1.00000
    373       0.8300      1.00000
    374       0.8430      1.00000
    375       0.9296      1.00000
    376       0.9344      1.00000
    377       0.9926      1.00000
    378       1.0333      1.00000
    379       1.0673      1.00000
    380       1.0763      1.00000
    381       1.0859      1.00000
    382       1.1339      1.00000
    383       1.1610      1.00000
    384       1.1811      1.00000
    385       1.1941      1.00000
    386       1.2170      1.00000
    387       1.2421      1.00000
    388       1.2638      1.00000
    389       1.2957      1.00000
    390       1.2976      1.00000
    391       1.3087      1.00000
    392       1.3236      1.00000
    393       1.3664      1.00000
    394       1.3705      1.00000
    395       1.3708      1.00000
    396       1.3879      1.00000
    397       1.3946      1.00000
    398       1.3991      1.00000
    399       1.4156      1.00000
    400       1.4213      1.00000
    401       1.4355      1.00000
    402       1.4424      1.00000
    403       1.4515      1.00000
    404       1.4860      1.00000
    405       1.5117      1.00000
    406       1.5470      1.00000
    407       1.5606      1.00000
    408       1.5904      1.00000
    409       1.6179      1.00000
    410       1.6440      1.00000
    411       1.6597      1.00000
    412       1.6798      1.00000
    413       1.7787      1.00000
    414       1.8638      1.00000
    415       1.9064      1.00000
    416       1.9369      1.00000
    417       1.9605      1.00000
    418       1.9735      1.00000
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    421       2.0091      1.00000
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    424       2.1293      1.00000
    425       2.1405      1.00000
    426       2.1571      1.00000
    427       4.9824      0.00000
    428       6.0237      0.00000
    429       6.3583      0.00000
    430       6.4596      0.00000
    431       6.7490      0.00000
    432       6.8910      0.00000
    433       6.9037      0.00000
    434       6.9240      0.00000
    435       6.9505      0.00000
    436       6.9568      0.00000
    437       6.9682      0.00000
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    439       6.9936      0.00000
    440       7.0605      0.00000
    441       7.0898      0.00000
    442       7.0935      0.00000
    443       7.0996      0.00000
    444       7.1114      0.00000
    445       7.1153      0.00000
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    449       7.1551      0.00000
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    452       7.2002      0.00000
    453       7.2080      0.00000
    454       7.2246      0.00000
    455       7.2593      0.00000
    456       7.2679      0.00000
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    458       7.2784      0.00000
    459       7.2911      0.00000
    460       7.3066      0.00000
    461       7.3253      0.00000
    462       7.3546      0.00000
    463       7.3594      0.00000
    464       7.3905      0.00000
    465       7.3998      0.00000
    466       7.4246      0.00000
    467       7.4336      0.00000
    468       7.4383      0.00000
    469       7.4629      0.00000
    470       7.4717      0.00000
    471       7.4883      0.00000
    472       7.5060      0.00000
    473       7.5132      0.00000
    474       7.5407      0.00000
    475       7.5568      0.00000
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    492       7.8784      0.00000
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    500       7.9934      0.00000
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    504       8.1120      0.00000
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    511       8.3440      0.00000
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    525       8.6637      0.00000
    526       8.7365      0.00000
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    528       8.8458      0.00000
    529       8.8842      0.00000
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    566      10.1997      0.00000
    567      10.2142      0.00000
    568      10.2319      0.00000
 Fermi energy:         2.4003023709

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4951      1.00000
      2     -58.4792      1.00000
      3     -58.4718      1.00000
      4     -58.4686      1.00000
      5     -58.4651      1.00000
      6     -58.4568      1.00000
      7     -58.4487      1.00000
      8     -58.4456      1.00000
      9     -58.4440      1.00000
     10     -58.4429      1.00000
     11     -58.4366      1.00000
     12     -58.4302      1.00000
     13     -58.4280      1.00000
     14     -58.4211      1.00000
     15     -58.4147      1.00000
     16     -58.4124      1.00000
     17     -58.4090      1.00000
     18     -58.3997      1.00000
     19     -58.3989      1.00000
     20     -58.3915      1.00000
     21     -58.3883      1.00000
     22     -58.3830      1.00000
     23     -58.3716      1.00000
     24     -58.3547      1.00000
     25     -58.3443      1.00000
     26     -58.3211      1.00000
     27     -58.3105      1.00000
     28     -58.1239      1.00000
     29     -58.1166      1.00000
     30     -58.0981      1.00000
     31     -58.0835      1.00000
     32     -58.0792      1.00000
     33     -58.0541      1.00000
     34     -58.0390      1.00000
     35     -58.0215      1.00000
     36     -33.3177      1.00000
     37     -33.2919      1.00000
     38     -33.2794      1.00000
     39     -33.2613      1.00000
     40     -33.2585      1.00000
     41     -33.2547      1.00000
     42     -33.2348      1.00000
     43     -33.2295      1.00000
     44     -33.2117      1.00000
     45     -33.2103      1.00000
     46     -33.2041      1.00000
     47     -33.2027      1.00000
     48     -33.2000      1.00000
     49     -33.1921      1.00000
     50     -33.1848      1.00000
     51     -33.1714      1.00000
     52     -33.1667      1.00000
     53     -33.1613      1.00000
     54     -33.1517      1.00000
     55     -33.1408      1.00000
     56     -33.1330      1.00000
     57     -33.1238      1.00000
     58     -33.1202      1.00000
     59     -33.1190      1.00000
     60     -33.1134      1.00000
     61     -33.1078      1.00000
     62     -33.0985      1.00000
     63     -33.0927      1.00000
     64     -33.0895      1.00000
     65     -33.0860      1.00000
     66     -33.0837      1.00000
     67     -33.0714      1.00000
     68     -33.0710      1.00000
     69     -33.0680      1.00000
     70     -33.0651      1.00000
     71     -33.0632      1.00000
     72     -33.0527      1.00000
     73     -33.0502      1.00000
     74     -33.0484      1.00000
     75     -33.0456      1.00000
     76     -33.0388      1.00000
     77     -33.0378      1.00000
     78     -33.0347      1.00000
     79     -33.0292      1.00000
     80     -33.0276      1.00000
     81     -33.0231      1.00000
     82     -33.0221      1.00000
     83     -33.0135      1.00000
     84     -33.0129      1.00000
     85     -33.0048      1.00000
     86     -33.0002      1.00000
     87     -32.9971      1.00000
     88     -32.9935      1.00000
     89     -32.9892      1.00000
     90     -32.9867      1.00000
     91     -32.9781      1.00000
     92     -32.9736      1.00000
     93     -32.9672      1.00000
     94     -32.9603      1.00000
     95     -32.9576      1.00000
     96     -32.9476      1.00000
     97     -32.9469      1.00000
     98     -32.9454      1.00000
     99     -32.9423      1.00000
    100     -32.9350      1.00000
    101     -32.9279      1.00000
    102     -32.9234      1.00000
    103     -32.9149      1.00000
    104     -32.9124      1.00000
    105     -32.9106      1.00000
    106     -32.9037      1.00000
    107     -32.9014      1.00000
    108     -32.8927      1.00000
    109     -32.8872      1.00000
    110     -32.8859      1.00000
    111     -32.8822      1.00000
    112     -32.8781      1.00000
    113     -32.8776      1.00000
    114     -32.8687      1.00000
    115     -32.8604      1.00000
    116     -32.8576      1.00000
    117     -32.8528      1.00000
    118     -32.8479      1.00000
    119     -32.8420      1.00000
    120     -32.8120      1.00000
    121     -32.7967      1.00000
    122     -32.7715      1.00000
    123     -32.7687      1.00000
    124     -32.7648      1.00000
    125     -32.7181      1.00000
    126     -32.7111      1.00000
    127     -32.7019      1.00000
    128     -32.6952      1.00000
    129     -32.6871      1.00000
    130     -32.6823      1.00000
    131     -32.6746      1.00000
    132     -32.6724      1.00000
    133     -32.6704      1.00000
    134     -32.6612      1.00000
    135     -32.6396      1.00000
    136     -32.6299      1.00000
    137     -32.6181      1.00000
    138     -32.5970      1.00000
    139     -32.5738      1.00000
    140     -32.5565      1.00000
    141     -26.5435      1.00000
    142     -17.1672      1.00000
    143     -16.8061      1.00000
    144     -16.7993      1.00000
    145     -16.7700      1.00000
    146     -16.7020      1.00000
    147     -16.5805      1.00000
    148     -16.5722      1.00000
    149     -16.5217      1.00000
    150     -16.4999      1.00000
    151     -16.4626      1.00000
    152     -16.4240      1.00000
    153     -16.2807      1.00000
    154     -16.2361      1.00000
    155     -16.2202      1.00000
    156     -16.1219      1.00000
    157     -16.1013      1.00000
    158     -16.0508      1.00000
    159     -15.9780      1.00000
    160     -15.9704      1.00000
    161     -15.9642      1.00000
    162     -15.9526      1.00000
    163     -15.9523      1.00000
    164     -15.9454      1.00000
    165     -15.9084      1.00000
    166     -15.9068      1.00000
    167     -15.8972      1.00000
    168     -15.8842      1.00000
    169     -15.8772      1.00000
    170     -15.8679      1.00000
    171     -15.8510      1.00000
    172     -15.8472      1.00000
    173     -15.8405      1.00000
    174     -15.8262      1.00000
    175     -15.8150      1.00000
    176     -15.8053      1.00000
    177     -15.7805      1.00000
    178     -15.7521      1.00000
    179     -15.6968      1.00000
    180     -15.6678      1.00000
    181     -15.6582      1.00000
    182     -15.6444      1.00000
    183     -15.6414      1.00000
    184     -15.6320      1.00000
    185     -15.6280      1.00000
    186     -15.6033      1.00000
    187     -15.5796      1.00000
    188     -15.5628      1.00000
    189     -15.5563      1.00000
    190     -15.5429      1.00000
    191     -15.5317      1.00000
    192     -15.5237      1.00000
    193     -15.5143      1.00000
    194     -15.4958      1.00000
    195     -15.4814      1.00000
    196     -15.4763      1.00000
    197     -15.4657      1.00000
    198     -15.4598      1.00000
    199     -15.4476      1.00000
    200     -15.4383      1.00000
    201     -15.4273      1.00000
    202     -15.4116      1.00000
    203     -15.4025      1.00000
    204     -15.3695      1.00000
    205     -15.3461      1.00000
    206     -15.3327      1.00000
    207     -15.3015      1.00000
    208     -15.1687      1.00000
    209     -15.1155      1.00000
    210     -15.0800      1.00000
    211     -15.0398      1.00000
    212     -13.3209      1.00000
    213      -6.4709      1.00000
    214      -6.1119      1.00000
    215      -4.2907      1.00000
    216      -3.0510      1.00000
    217      -3.0193      1.00000
    218      -3.0119      1.00000
    219      -2.9821      1.00000
    220      -2.9779      1.00000
    221      -2.9652      1.00000
    222      -2.9632      1.00000
    223      -2.9474      1.00000
    224      -2.9223      1.00000
    225      -2.9061      1.00000
    226      -2.8988      1.00000
    227      -2.8891      1.00000
    228      -2.8497      1.00000
    229      -2.8462      1.00000
    230      -2.8419      1.00000
    231      -2.7998      1.00000
    232      -2.7672      1.00000
    233      -2.7457      1.00000
    234      -2.7293      1.00000
    235      -2.6386      1.00000
    236      -2.5116      1.00000
    237      -2.4954      1.00000
    238      -2.4241      1.00000
    239      -2.3727      1.00000
    240      -2.3666      1.00000
    241      -2.3239      1.00000
    242      -2.3176      1.00000
    243      -2.2599      1.00000
    244      -2.1725      1.00000
    245      -2.1472      1.00000
    246      -2.1311      1.00000
    247      -2.0920      1.00000
    248      -1.9837      1.00000
    249      -1.9802      1.00000
    250      -1.9734      1.00000
    251      -1.9339      1.00000
    252      -1.9256      1.00000
    253      -1.9238      1.00000
    254      -1.9110      1.00000
    255      -1.9064      1.00000
    256      -1.9018      1.00000
    257      -1.8861      1.00000
    258      -1.8801      1.00000
    259      -1.8640      1.00000
    260      -1.8556      1.00000
    261      -1.8304      1.00000
    262      -1.8124      1.00000
    263      -1.7843      1.00000
    264      -1.7764      1.00000
    265      -1.7620      1.00000
    266      -1.7389      1.00000
    267      -1.7202      1.00000
    268      -1.7131      1.00000
    269      -1.7025      1.00000
    270      -1.6638      1.00000
    271      -1.6501      1.00000
    272      -1.6429      1.00000
    273      -1.6404      1.00000
    274      -1.6084      1.00000
    275      -1.5996      1.00000
    276      -1.5752      1.00000
    277      -1.5647      1.00000
    278      -1.4633      1.00000
    279      -1.4413      1.00000
    280      -1.4251      1.00000
    281      -1.4099      1.00000
    282      -1.3657      1.00000
    283      -1.3567      1.00000
    284      -1.3204      1.00000
    285      -1.3006      1.00000
    286      -1.2925      1.00000
    287      -1.2664      1.00000
    288      -1.2607      1.00000
    289      -1.2381      1.00000
    290      -1.2278      1.00000
    291      -1.2182      1.00000
    292      -1.2136      1.00000
    293      -1.1858      1.00000
    294      -1.1693      1.00000
    295      -1.1564      1.00000
    296      -1.1498      1.00000
    297      -1.1306      1.00000
    298      -1.1266      1.00000
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    300      -1.0978      1.00000
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    304      -1.0514      1.00000
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    504       8.1096      0.00000
    505       8.1718      0.00000
    506       8.2429      0.00000
    507       8.2800      0.00000
    508       8.2840      0.00000
    509       8.3014      0.00000
    510       8.3429      0.00000
    511       8.3440      0.00000
    512       8.3793      0.00000
    513       8.3808      0.00000
    514       8.3883      0.00000
    515       8.4069      0.00000
    516       8.4268      0.00000
    517       8.4574      0.00000
    518       8.4694      0.00000
    519       8.4814      0.00000
    520       8.5051      0.00000
    521       8.5747      0.00000
    522       8.5955      0.00000
    523       8.5986      0.00000
    524       8.6547      0.00000
    525       8.6641      0.00000
    526       8.7366      0.00000
    527       8.8325      0.00000
    528       8.8457      0.00000
    529       8.8846      0.00000
    530       8.9028      0.00000
    531       8.9521      0.00000
    532       8.9834      0.00000
    533       9.0133      0.00000
    534       9.0304      0.00000
    535       9.0571      0.00000
    536       9.1125      0.00000
    537       9.1521      0.00000
    538       9.1904      0.00000
    539       9.1977      0.00000
    540       9.2234      0.00000
    541       9.2308      0.00000
    542       9.2653      0.00000
    543       9.2761      0.00000
    544       9.3551      0.00000
    545       9.3651      0.00000
    546       9.5039      0.00000
    547       9.5363      0.00000
    548       9.6878      0.00000
    549       9.7132      0.00000
    550       9.7830      0.00000
    551       9.8224      0.00000
    552       9.8234      0.00000
    553       9.8485      0.00000
    554       9.8892      0.00000
    555       9.9030      0.00000
    556       9.9195      0.00000
    557       9.9326      0.00000
    558       9.9666      0.00000
    559       9.9813      0.00000
    560      10.0105      0.00000
    561      10.0636      0.00000
    562      10.0674      0.00000
    563      10.0975      0.00000
    564      10.1428      0.00000
    565      10.1643      0.00000
    566      10.1990      0.00000
    567      10.2147      0.00000
    568      10.2329      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.132   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.103   0.041  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.041 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.131   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.102   0.041  -0.004   7.506  -0.030   0.003
  0.009   0.003   0.041 -23.151  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.506  -0.030   0.003   6.414   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.016  -0.001  -0.031   0.002  -0.034   0.014
 -0.135   1.565  -0.005  -0.002   0.000  -0.118  -0.012   0.002  -0.039   0.514  -0.297   0.006  -0.312   0.025  -0.320   0.196
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.042   0.002   0.093  -0.004   0.071  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.017  -0.001   0.063  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.001   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.026  -0.453   0.210   0.010   0.453  -0.016   0.289  -0.130
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.000   0.010  -0.038   0.055  -0.005   0.302  -0.006   0.022  -0.033
  0.000   0.002  -0.000  -0.000  -0.082  -0.002   0.000   0.208   0.047   0.011  -0.008   0.316  -0.014  -0.036  -0.007   0.005
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.047   3.164  -0.060   0.068   0.590   0.181  -1.888   0.035  -0.047
  0.037   0.514  -0.081   0.000   0.002  -0.453  -0.038   0.011  -0.060   4.287  -0.636  -0.043  -1.333   0.035  -2.666   0.399
 -0.016  -0.297   0.042   0.017  -0.001   0.210   0.055  -0.008   0.068  -0.636   8.512   0.053   0.522  -0.048   0.395  -5.542
 -0.001   0.006   0.002  -0.001   0.048   0.010  -0.005   0.316   0.590  -0.043   0.053   3.265   0.042  -0.376   0.026  -0.036
 -0.031  -0.312   0.093   0.063  -0.003   0.453   0.302  -0.014   0.181  -1.333   0.522   0.042  10.440  -0.125   0.867  -0.361
  0.002   0.025  -0.004  -0.002  -0.019  -0.016  -0.006  -0.036  -1.888   0.035  -0.048  -0.376  -0.125   1.132  -0.022   0.033
 -0.034  -0.320   0.071  -0.002  -0.002   0.289   0.022  -0.007   0.035  -2.666   0.395   0.026   0.867  -0.022   1.685  -0.260
  0.014   0.196  -0.036  -0.015   0.001  -0.130  -0.033   0.005  -0.047   0.399  -5.542  -0.036  -0.361   0.033  -0.260   3.651
  0.000  -0.005  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.377   0.026  -0.036  -2.074  -0.027   0.244  -0.016   0.025
  0.027   0.197  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.125   0.864  -0.362  -0.028  -6.919   0.087  -0.581   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.001
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.695  10.244
    2        2.255   6.327   1.793  10.375
    3        2.256   6.328   1.792  10.376
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.165
    6        2.232   6.317   1.699  10.248
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.166
    9        2.252   6.327   1.771  10.349
   10        2.235   6.315   1.675  10.226
   11        2.231   6.302   1.674  10.207
   12        2.230   6.320   1.625  10.175
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.617  10.165
   15        2.229   6.316   1.625  10.170
   16        2.229   6.318   1.616  10.163
   17        2.230   6.319   1.619  10.168
   18        2.235   6.337   1.658  10.230
   19        2.233   6.327   1.650  10.211
   20        2.233   6.326   1.630  10.189
   21        2.233   6.326   1.630  10.189
   22        2.228   6.314   1.618  10.160
   23        2.228   6.314   1.614  10.157
   24        2.233   6.327   1.650  10.210
   25        2.230   6.319   1.614  10.162
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.773  10.353
   28        2.229   6.316   1.623  10.168
   29        2.230   6.321   1.626  10.177
   30        2.232   6.303   1.682  10.217
   31        2.230   6.318   1.617  10.165
   32        2.229   6.318   1.617  10.165
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.619  10.168
   35        2.231   6.323   1.623  10.177
   36        1.588   3.536   0.000   5.124
   37        1.580   3.527   0.000   5.107
   38        1.575   3.529   0.000   5.104
   39        1.576   3.554   0.000   5.129
   40        1.576   3.550   0.000   5.126
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.129
   45        1.618   3.344   0.000   4.962
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.549   0.000   5.124
   49        1.575   3.551   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.555   0.000   5.131
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.106
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.336   0.000   4.956
   64        1.576   3.553   0.000   5.130
   65        1.575   3.550   0.000   5.125
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.554   0.000   5.130
   71        1.574   3.549   0.000   5.123
   72        1.577   3.551   0.000   5.128
   73        1.578   3.558   0.000   5.135
   74        1.575   3.551   0.000   5.126
   75        1.575   3.545   0.000   5.120
   76        1.575   3.549   0.000   5.124
   77        1.576   3.550   0.000   5.126
   78        1.577   3.554   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.546   0.000   5.125
   82        1.578   3.561   0.000   5.138
   83        1.579   3.567   0.000   5.146
   84        1.576   3.551   0.000   5.126
   85        1.576   3.551   0.000   5.128
   86        1.576   3.551   0.000   5.127
   87        1.577   3.548   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.577   3.553   0.000   5.130
   92        1.575   3.545   0.000   5.120
   93        1.576   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.578   3.565   0.000   5.144
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.548   0.000   5.124
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.833 476.285  57.828 725.947



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19       -0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.006   0.000   0.006
   46        0.001   0.008   0.000   0.009
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.007
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1212: real time    0.1212
    FORLOC:  cpu time    0.0334: real time    0.0333
    FORHF :  cpu time  114.2736: real time  115.9919
    FORNL :  cpu time    0.8126: real time    0.8143
    STRESS:  cpu time    2.3625: real time    2.3899
    FORCOR:  cpu time    0.3526: real time    0.3534
    FORHAR:  cpu time    0.0441: real time    0.0442
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.69993-21464.14281-14981.09671   211.35585   288.28008   279.50302
  Hartree  7280.19539  7288.17328 11511.16436    88.82611   179.22113   176.25987
  E(xc)   -3311.05003 -3311.01757 -3309.94668     0.37899     0.20815     0.19093
  Local     -85.49861  -106.21281-10759.11442  -276.97653  -459.00971  -447.95662
  n-local -1039.78679 -1039.69261 -1036.23819    -2.60244    -2.07723    -2.08352
  augment  2306.39457  2306.26614  2301.91219    -1.26880     0.04809     0.06745
  Kinetic 15837.56586 15835.76241 15789.00094   -19.19054    -5.05395    -4.37236
  Fock    -2681.63081 -2681.47954 -2681.17930    -0.68799    -0.84962    -0.81901
  -------------------------------------------------------------------------------------
  Total      -2.26712    -3.10029     3.74542    -0.16535     0.76694     0.78975
  in kB      -2.95834    -4.04553     4.88735    -0.21577     1.00077     1.03054
  external pressure =       -0.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.121E+02 0.888E+02 -.488E+01   0.121E+02 -.896E+02 0.519E+01   0.751E-01 -.266E+01 -.538E+00   -.244E-02 -.333E-02 -.917E-02
   0.155E+02 -.191E+03 0.137E+02   -.157E+02 0.188E+03 -.151E+02   -.396E-01 -.206E+01 -.160E+01   -.470E-02 0.402E-02 -.498E-02
   0.189E+03 -.125E+02 -.162E+02   -.186E+03 0.126E+02 0.178E+02   0.194E+01 0.142E+00 0.162E+01   -.582E-02 -.158E-02 -.394E-02
   0.304E+02 0.521E+02 0.173E+01   -.305E+02 -.521E+02 -.169E+01   0.553E-01 0.364E-02 0.109E+00   0.818E-02 0.931E-02 -.327E-02
   0.444E+02 -.456E+02 0.498E+00   -.442E+02 0.453E+02 -.511E+00   0.308E+00 -.243E+00 0.479E-01   0.566E-02 0.919E-02 -.781E-03
   -.894E+02 0.828E+01 0.272E+01   0.902E+02 -.827E+01 -.309E+01   0.265E+01 -.919E-01 0.511E+00   0.841E-03 -.338E-02 -.656E-02
   -.172E+02 0.159E+02 -.143E+01   0.174E+02 -.161E+02 0.142E+01   0.320E+00 -.246E+00 -.794E-02   0.367E-02 0.664E-04 -.207E-02
   -.539E+02 -.306E+02 -.192E+01   0.540E+02 0.306E+02 0.190E+01   0.280E-01 0.160E-01 -.679E-01   0.891E-02 0.395E-02 0.416E-02
   0.157E+02 0.822E+01 -.296E+03   -.162E+02 -.750E+01 0.293E+03   -.334E+00 0.152E+01 -.159E+01   -.636E-02 -.396E-02 -.168E-03
   -.102E+01 0.786E+02 -.152E+03   0.856E+00 -.805E+02 0.154E+03   -.107E+00 -.172E+01 0.114E+01   -.741E-02 -.387E-02 -.732E-02
   -.279E+01 -.105E+03 -.427E+02   0.257E+01 0.102E+03 0.417E+02   -.202E+00 -.233E+01 -.150E+00   0.440E-02 0.878E-02 0.137E-02
   0.450E+02 -.333E+02 -.453E+02   -.449E+02 0.332E+02 0.455E+02   -.120E+00 -.199E-01 0.879E-01   0.431E-02 -.542E-02 -.405E-02
   0.405E+02 0.295E+02 -.610E+02   -.407E+02 -.296E+02 0.607E+02   -.897E-01 -.168E+00 -.360E+00   -.552E-02 -.672E-02 0.328E-02
   0.260E+02 0.642E+01 -.164E+02   -.259E+02 -.644E+01 0.163E+02   0.216E+00 -.606E-01 0.150E-01   0.116E-01 0.725E-02 0.591E-02
   -.445E+02 -.222E+02 -.303E+02   0.445E+02 0.222E+02 0.308E+02   -.153E-02 0.464E-01 0.321E+00   -.349E-02 -.117E-02 0.589E-03
   -.195E+02 0.221E+02 -.304E+02   0.197E+02 -.221E+02 0.303E+02   0.538E-01 -.157E+00 -.669E-01   0.319E-02 -.402E-03 0.432E-02
   -.249E+02 0.138E+01 -.959E+01   0.249E+02 -.140E+01 0.958E+01   0.105E-01 -.446E-01 0.137E+00   0.169E-02 0.138E-01 0.475E-02
   0.285E+02 -.293E+02 0.112E+01   -.277E+02 0.286E+02 -.113E+01   0.505E+00 -.571E+00 -.410E-01   -.861E-03 -.117E-01 -.389E-02
   -.197E+01 0.214E+02 0.699E+01   0.136E+01 -.204E+02 -.661E+01   -.944E+00 0.648E+00 0.280E+00   0.782E-03 -.750E-02 -.653E-02
   0.203E+02 -.160E+01 -.250E+01   -.203E+02 0.152E+01 0.253E+01   0.475E-01 -.555E-01 0.144E+00   0.764E-03 0.604E-03 0.303E-02
   0.825E+01 -.225E+02 0.576E+01   -.824E+01 0.224E+02 -.572E+01   0.112E+00 -.389E-02 -.107E+00   0.563E-02 -.756E-03 -.367E-02
   0.239E+01 0.240E+02 0.172E+02   -.247E+01 -.237E+02 -.171E+02   -.163E+00 0.223E+00 0.155E+00   0.386E-02 -.387E-02 0.223E-02
   0.780E+00 0.181E+01 0.411E-01   -.689E+00 -.191E+01 -.130E+00   0.120E+00 -.357E-02 0.145E-02   0.445E-02 0.811E-02 0.389E-02
   -.183E+02 -.418E+00 -.433E+01   0.174E+02 0.103E+01 0.389E+01   -.689E+00 0.821E+00 -.254E+00   -.543E-02 -.257E-02 0.797E-02
   -.117E+01 0.504E+01 0.182E+01   0.137E+01 -.522E+01 -.177E+01   0.691E-01 -.152E+00 0.201E-01   -.406E-02 -.856E-03 -.253E-02
   -.196E+02 0.856E+00 -.171E+02   0.194E+02 -.807E+00 0.169E+02   -.120E+00 0.137E+00 -.188E+00   0.814E-03 0.833E-02 0.650E-02
   -.789E+01 -.155E+02 0.294E+03   0.718E+01 0.159E+02 -.292E+03   -.143E+01 0.319E+00 0.146E+01   0.184E-02 -.177E-01 0.289E-02
   0.218E+02 0.506E+02 0.295E+02   -.218E+02 -.505E+02 -.300E+02   0.563E-01 0.366E-01 -.405E+00   0.386E-02 0.324E-03 -.448E-02
   0.310E+02 -.463E+02 0.442E+02   -.310E+02 0.462E+02 -.444E+02   0.519E-01 0.766E-01 -.165E+00   -.734E-03 -.819E-02 -.465E-02
   0.113E+03 -.341E+00 0.386E+02   -.110E+03 0.597E+00 -.376E+02   0.250E+01 0.170E+00 0.363E-01   0.522E-02 -.940E-02 -.427E-02
   -.696E+00 0.230E+02 0.853E+01   0.677E+00 -.230E+02 -.853E+01   0.151E+00 -.994E-02 -.168E+00   0.833E-02 -.256E-03 0.349E-02
   -.494E+01 -.248E+02 0.161E+02   0.495E+01 0.247E+02 -.160E+02   0.909E-01 -.166E+00 -.203E-01   0.779E-02 0.551E-02 -.274E-03
   -.823E+02 0.520E+00 0.150E+03   0.842E+02 -.329E+00 -.151E+03   0.173E+01 0.601E-01 -.117E+01   -.815E-02 -.665E-02 0.632E-02
   -.223E+02 0.201E+02 0.333E+02   0.225E+02 -.203E+02 -.332E+02   0.259E+00 -.209E+00 0.866E-01   -.175E-02 0.265E-02 0.362E-02
   -.315E+02 -.385E+02 0.631E+02   0.316E+02 0.387E+02 -.629E+02   0.156E+00 0.990E-01 0.386E+00   -.473E-02 0.106E-01 0.374E-02
   0.103E+02 0.879E+01 -.133E+03   -.107E+02 -.793E+01 0.137E+03   0.414E+00 -.777E+00 -.325E+01   -.117E-01 -.604E-02 -.785E-02
   0.756E+00 0.926E+02 0.758E+02   -.853E+00 -.102E+03 -.830E+02   0.797E-01 0.790E+01 0.627E+01   0.375E-02 0.249E-02 0.743E-03
   0.892E+01 -.375E+02 0.674E+02   -.892E+01 0.353E+02 -.756E+02   -.920E-02 0.197E+01 0.717E+01   0.549E-02 0.787E-02 -.214E-02
   0.488E+02 -.270E+01 0.629E+02   -.500E+02 0.256E+01 -.703E+02   0.980E+00 0.124E+00 0.652E+01   0.414E-02 -.294E-02 -.170E-02
   0.118E+02 0.180E+02 0.873E+02   -.117E+02 -.186E+02 -.947E+02   -.135E+00 0.531E+00 0.638E+01   -.450E-02 0.177E-03 0.724E-02
   0.896E+01 -.962E+01 0.878E+02   -.815E+01 0.938E+01 -.951E+02   -.697E+00 0.199E+00 0.643E+01   -.257E-02 0.942E-02 -.149E-02
   -.328E+02 0.266E+01 0.720E+02   0.330E+02 -.256E+01 -.790E+02   -.188E+00 -.689E-01 0.603E+01   0.400E-02 -.248E-02 0.138E-03
   -.104E+02 0.148E+02 0.965E+02   0.104E+02 -.154E+02 -.104E+03   -.152E-01 0.530E+00 0.660E+01   0.111E-02 0.196E-02 0.725E-03
   -.156E+02 -.136E+02 0.928E+02   0.153E+02 0.136E+02 -.100E+03   0.306E+00 -.376E-01 0.664E+01   0.202E-02 -.107E-02 0.747E-04
   0.178E+03 0.778E+02 -.111E+02   -.217E+03 -.115E+03 0.607E+01   0.342E+02 0.324E+02 0.445E+01   0.941E-02 -.615E-03 -.145E-01
   -.252E+02 0.277E+03 -.179E+03   0.260E+02 -.296E+03 0.191E+03   -.643E+00 0.165E+02 -.110E+02   -.318E-02 0.484E-02 -.595E-02
   0.814E+00 0.552E+02 -.752E+02   -.865E+00 -.650E+02 0.802E+02   0.501E-01 0.853E+01 -.441E+01   -.280E-02 0.477E-02 -.486E-02
   0.634E+02 -.328E+02 -.121E+03   -.660E+02 0.324E+02 0.129E+03   0.224E+01 0.428E+00 -.679E+01   0.959E-03 -.189E-02 0.206E-02
   0.870E+02 0.367E+02 -.121E+03   -.905E+02 -.360E+02 0.128E+03   0.303E+01 -.624E+00 -.622E+01   -.103E-02 -.583E-02 -.457E-02
   0.180E+02 0.787E+01 -.102E+03   -.187E+02 -.859E+01 0.109E+03   0.602E+00 0.615E+00 -.660E+01   0.116E-01 0.101E-01 0.162E-02
   -.289E+02 -.234E+02 -.107E+03   0.274E+02 0.238E+02 0.115E+03   0.141E+01 -.394E+00 -.664E+01   -.870E-02 0.168E-02 -.158E-02
   -.199E+02 0.284E+02 -.103E+03   0.188E+02 -.290E+02 0.110E+03   0.898E+00 0.565E+00 -.618E+01   0.988E-02 -.400E-02 0.209E-02
   -.152E+02 0.355E+01 -.107E+03   0.153E+02 -.421E+01 0.114E+03   -.965E-01 0.591E+00 -.685E+01   0.249E-02 0.420E-02 0.392E-02
   -.115E+02 -.863E+01 0.139E+03   0.107E+02 0.888E+01 -.144E+03   0.695E+00 -.196E+00 0.382E+01   -.103E-01 -.104E-01 0.120E-02
   -.721E+01 0.349E+02 -.701E+02   0.752E+01 -.352E+02 0.768E+02   -.252E+00 0.288E+00 -.585E+01   -.101E-02 -.100E-01 0.576E-03
   0.279E+01 -.494E+02 -.628E+02   -.263E+01 0.505E+02 0.702E+02   -.135E+00 -.889E+00 -.645E+01   -.392E-02 -.689E-02 0.409E-02
   0.337E+02 -.834E+01 -.675E+02   -.310E+02 0.827E+01 0.757E+02   -.239E+01 0.715E-01 -.715E+01   -.998E-02 -.907E-02 -.679E-02
   0.108E+02 0.154E+02 -.936E+02   -.105E+02 -.149E+02 0.101E+03   -.274E+00 -.444E+00 -.669E+01   0.550E-03 0.444E-02 -.606E-02
   0.878E+01 -.847E+01 -.895E+02   -.847E+01 0.760E+01 0.970E+02   -.254E+00 0.761E+00 -.653E+01   0.665E-02 -.110E-02 -.499E-02
   -.958E+02 -.174E+01 -.751E+02   0.105E+03 0.191E+01 0.820E+02   -.826E+01 -.152E+00 -.610E+01   0.188E-02 -.529E-02 0.155E-02
   -.163E+02 0.102E+02 -.958E+02   0.173E+02 -.102E+02 0.103E+03   -.854E+00 -.336E-04 -.659E+01   -.855E-03 0.142E-01 -.184E-02
   -.176E+02 -.802E+01 -.874E+02   0.182E+02 0.750E+01 0.947E+02   -.566E+00 0.466E+00 -.638E+01   0.471E-02 -.402E-02 -.381E-03
   -.777E+02 -.186E+03 -.347E+01   0.114E+03 0.227E+03 0.882E+01   -.312E+02 -.357E+02 -.466E+01   -.892E-02 0.663E-03 0.788E-03
   0.230E+02 0.321E+02 0.108E+03   -.234E+02 -.308E+02 -.115E+03   0.358E+00 -.116E+01 0.675E+01   0.399E-02 0.132E-02 -.110E-01
   0.298E+02 -.624E+02 0.121E+03   -.291E+02 0.647E+02 -.129E+03   -.638E+00 -.205E+01 0.688E+01   0.717E-03 -.557E-02 0.986E-03
   -.511E+02 -.140E+01 0.753E+02   0.607E+02 0.150E+01 -.804E+02   -.832E+01 -.109E+00 0.448E+01   -.208E-02 0.703E-02 -.114E-02
   -.475E+01 0.165E+02 0.105E+03   0.561E+01 -.169E+02 -.113E+03   -.755E+00 0.311E+00 0.680E+01   0.329E-02 -.769E-02 -.162E-02
   -.822E+01 -.189E+02 0.101E+03   0.910E+01 0.196E+02 -.109E+03   -.784E+00 -.664E+00 0.661E+01   0.663E-02 0.985E-03 -.122E-02
   -.277E+03 0.257E+02 0.177E+03   0.296E+03 -.266E+02 -.189E+03   -.164E+02 0.745E+00 0.109E+02   -.865E-02 -.127E-01 0.412E-02
   -.295E+02 0.196E+02 0.102E+03   0.303E+02 -.186E+02 -.109E+03   -.739E+00 -.845E+00 0.597E+01   -.268E-02 0.144E-02 0.390E-02
   -.400E+02 -.893E+02 0.119E+03   0.396E+02 0.929E+02 -.126E+03   0.346E+00 -.319E+01 0.608E+01   0.184E-03 0.795E-02 -.501E-02
   0.135E+01 -.467E+02 0.173E+03   -.328E+00 0.481E+02 -.182E+03   -.921E+00 -.130E+01 0.849E+01   0.525E-02 -.248E-02 -.377E-02
   -.147E+02 0.331E+02 0.163E+03   0.167E+02 -.327E+02 -.171E+03   -.173E+01 -.289E+00 0.667E+01   0.462E-03 -.348E-02 0.483E-02
   0.125E+02 0.756E+00 0.102E+03   -.127E+02 -.399E+00 -.108E+03   0.181E+00 -.287E+00 0.524E+01   0.192E-03 0.490E-02 -.563E-02
   0.349E+02 -.202E+02 0.124E+03   -.372E+02 0.201E+02 -.132E+03   0.206E+01 0.127E+00 0.706E+01   0.261E-02 -.313E-02 0.254E-02
   0.383E+02 0.166E+02 0.105E+03   -.408E+02 -.162E+02 -.111E+03   0.220E+01 -.311E+00 0.561E+01   0.489E-02 -.196E-02 0.295E-02
   0.140E+01 0.546E+01 0.102E+03   -.188E+01 -.578E+01 -.108E+03   0.440E+00 0.254E+00 0.596E+01   -.287E-02 0.137E-02 0.489E-02
   -.163E+02 -.314E+02 0.158E+03   0.152E+02 0.325E+02 -.166E+03   0.918E+00 -.931E+00 0.763E+01   -.739E-02 -.443E-03 0.188E-02
   0.524E+00 0.324E+02 0.130E+03   -.251E+01 -.332E+02 -.136E+03   0.175E+01 0.634E+00 0.557E+01   -.813E-02 -.413E-02 -.127E-02
   -.911E+01 0.115E+01 0.115E+03   0.904E+01 -.120E+01 -.123E+03   0.612E-01 0.892E-01 0.679E+01   0.131E-02 0.375E-02 0.629E-02
   -.203E+02 -.981E+01 -.133E+03   0.218E+02 0.105E+02 0.148E+03   -.128E+01 -.598E+00 -.128E+02   -.149E-01 -.320E-02 -.365E-02
   0.438E+01 0.389E+01 -.722E+02   -.419E+01 -.313E+01 0.769E+02   -.170E+00 -.635E+00 -.414E+01   0.238E-02 0.864E-02 -.107E-02
   0.108E+02 0.447E+01 -.869E+02   -.108E+02 -.561E+01 0.930E+02   -.606E-01 0.993E+00 -.538E+01   0.431E-02 -.699E-03 0.357E-02
   0.220E+02 -.908E+01 -.910E+02   -.227E+02 0.955E+01 0.990E+02   0.671E+00 -.412E+00 -.700E+01   0.302E-02 -.129E-02 0.326E-02
   -.475E+01 0.563E+01 -.905E+02   0.523E+01 -.527E+01 0.971E+02   -.405E+00 -.306E+00 -.575E+01   -.541E-02 0.357E-03 0.349E-02
   -.657E+01 -.378E+01 -.987E+02   0.712E+01 0.375E+01 0.106E+03   -.498E+00 0.442E-01 -.648E+01   0.115E-01 0.565E-02 -.131E-02
   -.517E+00 -.155E+02 -.649E+02   0.573E+00 0.170E+02 0.699E+02   -.663E-01 -.136E+01 -.440E+01   -.711E-03 -.809E-02 0.838E-02
   -.474E+01 0.783E+01 -.102E+03   0.485E+01 -.807E+01 0.110E+03   -.115E+00 0.228E+00 -.658E+01   0.391E-02 0.652E-03 -.768E-02
   -.551E+01 -.176E+02 -.115E+03   0.528E+01 0.193E+02 0.124E+03   0.208E+00 -.142E+01 -.783E+01   -.584E-02 0.335E-02 0.384E-02
   0.451E+02 -.314E+01 -.170E+03   -.467E+02 0.229E+01 0.180E+03   0.139E+01 0.759E+00 -.835E+01   0.200E-02 -.191E-02 -.681E-02
   0.306E+02 0.155E+02 -.158E+03   -.318E+02 -.144E+02 0.166E+03   0.107E+01 -.954E+00 -.764E+01   -.393E-02 -.319E-02 -.526E-03
   0.180E+02 -.324E+02 -.125E+03   -.178E+02 0.346E+02 0.133E+03   -.207E+00 -.195E+01 -.710E+01   -.119E-02 0.641E-02 0.163E-02
   0.142E+01 -.124E+02 -.103E+03   -.196E+01 0.125E+02 0.109E+03   0.449E+00 -.592E-01 -.530E+01   0.252E-02 -.880E-02 0.600E-03
   0.113E+01 0.735E+01 -.112E+03   -.138E+01 -.707E+01 0.120E+03   0.205E+00 -.263E+00 -.667E+01   -.286E-03 0.657E-02 0.516E-02
   -.417E+01 -.398E-01 -.101E+03   0.452E+01 0.399E+00 0.108E+03   -.338E+00 -.333E+00 -.602E+01   -.159E-02 0.444E-02 0.647E-04
   -.337E+02 0.135E+02 -.163E+03   0.334E+02 -.154E+02 0.171E+03   0.273E+00 0.169E+01 -.676E+01   -.634E-02 -.617E-02 0.261E-02
   -.292E+02 -.253E+01 -.130E+03   0.297E+02 0.465E+01 0.136E+03   -.446E+00 -.187E+01 -.560E+01   -.147E-02 0.364E-02 0.587E-02
   -.140E+02 -.352E+02 -.105E+03   0.136E+02 0.376E+02 0.111E+03   0.373E+00 -.202E+01 -.559E+01   -.144E-02 0.125E-01 0.825E-03
   0.925E+01 0.221E+02 0.136E+03   -.101E+02 -.238E+02 -.150E+03   0.712E+00 0.147E+01 0.128E+02   -.596E-02 0.380E-02 0.154E-02
   0.172E+02 -.351E+01 0.672E+02   -.191E+02 0.393E+01 -.723E+02   0.162E+01 -.379E+00 0.446E+01   -.599E-02 -.550E-02 0.170E-02
   0.517E+01 -.188E+02 0.931E+02   -.526E+01 0.195E+02 -.101E+03   0.878E-01 -.570E+00 0.714E+01   0.118E-02 0.127E-01 -.783E-02
   -.413E+01 -.106E+02 0.894E+02   0.513E+01 0.104E+02 -.957E+02   -.856E+00 0.144E+00 0.551E+01   0.659E-03 -.602E-02 -.419E-02
   0.192E+02 0.846E+01 0.116E+03   -.211E+02 -.841E+01 -.125E+03   0.168E+01 -.348E-01 0.782E+01   -.703E-03 -.906E-02 0.526E-02
   0.271E+01 0.589E+01 0.993E+02   -.259E+01 -.625E+01 -.107E+03   -.113E+00 0.306E+00 0.652E+01   0.857E-02 0.112E-01 0.628E-02
   -.258E+01 -.666E+01 0.731E+02   0.163E+01 0.656E+01 -.779E+02   0.827E+00 0.939E-01 0.417E+01   0.777E-03 0.252E-02 0.840E-02
   -.581E+01 0.706E+01 0.101E+03   0.585E+01 -.725E+01 -.109E+03   -.635E-01 0.171E+00 0.646E+01   -.242E-02 -.421E-02 0.616E-02
   -.926E+01 0.727E+01 0.909E+02   0.931E+01 -.787E+01 -.974E+02   -.436E-02 0.515E+00 0.570E+01   0.434E-02 0.386E-02 0.839E-02
 -----------------------------------------------------------------------------------------------
   0.279E+02 -.265E+02 -.119E+01   0.163E-12 0.213E-13 0.981E-12   -.109E+02 0.108E+02 0.346E+00   0.182E-01 0.361E-02 0.332E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02367      5.49278      2.37182         0.006216     -0.003075      0.006744
      0.01467      9.19848      2.42705        -0.026605      0.013484      0.003750
      4.02810      1.90253      2.34621        -0.015922     -0.031874      0.000323
      3.79327      5.65671      2.39055        -0.023389      0.025388      0.018020
      3.80157      9.43934      2.38958        -0.016585     -0.010585     -0.003333
      7.73357      1.89124      2.40017        -0.056795      0.036046      0.013016
      7.58948      5.65277      2.39154        -0.004008      0.004661      0.016225
      7.58114      9.45112      2.38935         0.030755     -0.037156     -0.001418
     11.27574      0.04278      9.31394        -0.001633     -0.031752      0.040999
     11.29197      3.60106      0.05968        -0.014091      0.055560      0.003080
     -0.00315      7.47086     -0.01530         0.018889     -0.050235      0.015544
      3.77480     -0.00032     -0.01121         0.000894     -0.003469     -0.012530
      3.76043      3.77603      9.55898         0.006931      0.034640     -0.027166
      3.80476      7.55443      0.00831        -0.055962     -0.016450     -0.028107
      7.52862      0.01185      0.00287        -0.011100     -0.019565     -0.000782
      7.55451      3.77442     -0.00263         0.029798      0.017766     -0.057826
      7.56738      7.55896      0.01646        -0.010641     -0.024305     -0.023715
      1.94924     11.26085      7.17581         0.062710      0.024854      0.006400
      1.83193      3.87815      7.25127        -0.018153     -0.004017      0.007720
      1.90589      7.56268      7.21430        -0.000793     -0.041665      0.013758
      5.65515      0.01158      7.14021        -0.018947     -0.021469     -0.007213
      5.64564      3.80144      7.19235         0.048468      0.008900     -0.039774
      5.68427      7.55511      7.18203        -0.007151      0.006001     -0.035665
      9.33698      0.06206      7.10779         0.020225      0.023827      0.000072
      9.43048      3.78393      7.17953         0.010025      0.007141     -0.001750
      9.43513      7.57044      7.16558        -0.030200     -0.040144      0.016053
      1.86438      1.93916      5.04215        -0.002301      0.010390      0.025866
      1.91019      5.68585      4.77165        -0.013580      0.021111      0.015057
      1.91420      9.43884      4.78178        -0.010161     -0.010921      0.006393
      5.77173      1.91533      4.78819        -0.002032      0.026573      0.041692
      5.68664      5.66847      4.76717        -0.005160      0.014482      0.023381
      5.68351      9.43255      4.76992         0.008479     -0.003431      0.051216
      9.63384      1.92159      4.71499        -0.022116      0.044601      0.015895
      9.47222      5.65748      4.78673         0.007142     -0.006425      0.009969
      9.46044      9.45599      4.80152        -0.006136     -0.017591     -0.027225
     11.27994      1.80315      0.08362         0.020248     -0.033514      0.040943
     -0.00452      5.71294      0.35269        -0.001442     -0.007717      0.040717
     -0.00728      9.65643      0.64532         0.000925     -0.012244     -0.032037
      3.78843      1.89017      0.36321         0.010986     -0.005598      0.003893
      3.78975      5.67427      0.41589         0.009268      0.005228      0.007683
      3.82403      9.44585      0.41620        -0.004402     -0.003978      0.023027
      7.60099      1.89147      0.40529        -0.006189      0.010737      0.001856
      7.56856      5.67967      0.41786         0.002533     -0.042383     -0.020995
      7.53868      9.44628      0.41628        -0.007787      0.000209     -0.007898
      0.52191      0.52745      2.28076         0.118436      0.162689      0.049637
      0.06120      3.78518      1.89697         0.001699      0.008297     -0.007262
      0.01073      7.49785      2.00146         0.001398     -0.010642     -0.007628
      3.74026      0.02432      1.96491         0.017555      0.009306     -0.020954
      3.71735      3.75959      1.97579         0.025505      0.013949     -0.025302
      3.77328      7.56130      1.99029         0.002223     -0.004893     -0.018172
      7.54982      0.00824      1.96686         0.027405      0.001912     -0.014084
      7.58383      3.77955      1.98163         0.008143      0.004302     -0.019513
      7.58763      7.56372      1.99613        -0.004686      0.017533     -0.013489
      0.10918      1.92565      4.66609         0.029250      0.005449     -0.029181
      0.02372      5.61279      4.37173         0.019744      0.024968      0.011119
      0.02230      9.42866      4.41067        -0.002975      0.009240      0.019813
      3.55038      1.91192      4.11743         0.043690     -0.001481      0.014858
      3.79189      5.69493      4.36319        -0.003874     -0.011695      0.002352
      3.78933      9.40329      4.35916         0.023443      0.001422     -0.003473
      7.52157      1.91497      4.42894         0.037713     -0.011120     -0.015743
      7.56093      5.66215      4.36864        -0.018859      0.001208     -0.000334
      7.56360      9.42997      4.36214        -0.051421      0.013760      0.007103
      1.35151      1.38754      2.43844        -0.133367     -0.143880     -0.009882
      1.90811      5.66683      2.81096         0.009363     -0.013084      0.006345
      1.88862      9.47928      2.81124         0.006604      0.012923     -0.004988
      5.72943      1.90602      2.78430         0.016352     -0.020416     -0.023224
      5.67413      5.64319      2.78809         0.001777      0.021989      0.010240
      5.67456      9.47061      2.78900        -0.012671     -0.009586      0.015268
      9.43737      1.83815      2.87880         0.034351     -0.008028     -0.016723
      9.45700      5.64330      2.80039        -0.030301      0.002152     -0.019197
      9.47419      9.52231      2.80162         0.010226     -0.029575      0.012437
      1.95438     -0.01009      5.22787        -0.033234     -0.025289      0.016093
      1.95707      3.82517      5.26801        -0.019223      0.035195     -0.022331
      1.89800      7.55209      5.20857        -0.004887      0.034153      0.016883
      5.60222      0.01703      5.16451         0.006111     -0.013024      0.037399
      5.59830      3.78378      5.18304        -0.002317      0.004519      0.006306
      5.66894      7.55533      5.19370         0.019654     -0.030423     -0.002419
      9.43163      0.02001      5.17159         0.014035      0.014170      0.002024
      9.43153      3.78690      5.19584         0.003640     -0.039620     -0.016959
      9.45938      7.55197      5.18521        -0.002175      0.052933     -0.015456
      1.94697      1.89649      6.87249        -0.004840      0.006173     -0.034557
      1.88810      5.70555      6.81217         0.002273      0.034310     -0.013603
      1.92709      9.42106      6.78017        -0.016260      0.006653     -0.018474
      5.64454      1.90366      6.74560        -0.012096     -0.011854     -0.003240
      5.68806      5.67024      6.76007         0.001863      0.015131     -0.011740
      5.69379      9.43996      6.74717        -0.015223      0.022343      0.002165
      9.43608      1.90197      6.80412        -0.019335     -0.053485     -0.019013
      9.44537      5.68066      6.76167        -0.017136      0.022725      0.007859
      9.40164      9.43946      6.74440         0.006268      0.030866     -0.026167
      1.90573     -0.04446      9.12754         0.015613      0.013529      0.001323
      1.87668      3.79822      9.18887         0.030477     -0.026227      0.004083
      1.89554      7.62742      9.18508         0.005901      0.001414     -0.014741
      5.66541      0.01580      9.14202        -0.019866      0.013453     -0.002595
      5.66804      3.78794      9.17830        -0.018133     -0.025114     -0.010398
      5.68137      7.56802      9.17383        -0.044708     -0.021080     -0.037293
      9.38834     11.27403      9.09558         0.030013      0.008349     -0.029442
      9.43044      3.80581      9.15838         0.002077     -0.017692      0.040061
      9.45139      7.62990      9.17442        -0.048298      0.014197      0.002205
     -0.00246     11.26343      7.48946        -0.001936     -0.000557     -0.028345
     -0.00251      3.80218      7.55295         0.027843     -0.021108      0.010340
      0.00643      7.57616      7.60815         0.006319      0.015118      0.014902
      3.79515     11.29549      7.57193         0.013380      0.006653      0.021837
      3.78122      3.81937      7.61557        -0.001035     -0.009441      0.039567
      3.79618      7.54531      7.60908        -0.003409     -0.008557      0.014494
      7.51327      0.02597      7.54380         0.011607      0.001560      0.009868
      7.53921      3.78133      7.59482        -0.037601     -0.003114      0.025557
      7.55970      7.53941      7.60449         0.046705     -0.005589     -0.008069
 -----------------------------------------------------------------------------------
    total drift:                               -0.019480      0.061889     -0.120097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27341288 eV

  energy  without entropy=    -1176.27341288  energy(sigma->0) =    -1176.27341288
 
 d Force = 0.7743594E-03[ 0.414E-04, 0.151E-02]  d Energy = 0.8022359E-03-0.279E-04
 d Force = 0.9729742E+00[ 0.967E+00, 0.979E+00]  d Ewald  = 0.9729826E+00-0.845E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7853: real time    2.8143


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0526
    FEWALD:  cpu time    0.0187: real time    0.0204

 real space projection operators:
  total allocation   :      26267.94 KBytes
  max/ min on nodes  :       2200.23       2181.50

    ORTHCH:  cpu time    0.3273: real time    0.3308
     LOOP+:  cpu time  432.6805: real time  437.8953


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3232
    SETDIJ:  cpu time    2.4429: real time    2.4687
     EDDAV:  cpu time   69.0220: real time   69.8289
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1224: real time    0.1228
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   71.9073: real time   72.7463

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.9463156E-02  (-0.5804214E-01)
 number of electron     851.9999985 magnetization       0.0000000
 augmentation part      163.9813856 magnetization       0.0004323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.31028355
  -Hartree energ DENC   =    -26080.37396544
  -exchange      EXHF   =      2657.99020697
  -V(xc)+E(xc)   XCENC  =      3214.40629640
  PAW double counting   =    104472.92301100  -103512.44762268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.26872331
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26395773 eV

  energy without entropy =    -1176.26395773  energy(sigma->0) =    -1176.26395773
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3232: real time    0.3259
    SETDIJ:  cpu time    2.4181: real time    2.4406
     EDDAV:  cpu time   58.1438: real time   58.8210
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1204
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0056: real time   61.7101

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1092820E-01  (-0.5313013E-02)
 number of electron     851.9999984 magnetization       0.0000001
 augmentation part      163.9819887 magnetization       0.0004256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.31028355
  -Hartree energ DENC   =    -26080.39683807
  -exchange      EXHF   =      2658.01646934
  -V(xc)+E(xc)   XCENC  =      3214.41047794
  PAW double counting   =    104472.81370729  -103512.35126702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.27427474
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27488593 eV

  energy without entropy =    -1176.27488593  energy(sigma->0) =    -1176.27488593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3227
    SETDIJ:  cpu time    2.4251: real time    2.4470
     EDDAV:  cpu time   57.9257: real time   58.7065
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1211
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7941: real time   61.5997

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) :-0.6826965E-03  (-0.4822897E-03)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9821725 magnetization       0.0004207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.31028355
  -Hartree energ DENC   =    -26080.43372084
  -exchange      EXHF   =      2658.01769454
  -V(xc)+E(xc)   XCENC  =      3214.41347631
  PAW double counting   =    104472.02774018  -103511.57674641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.23085173
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27556863 eV

  energy without entropy =    -1176.27556863  energy(sigma->0) =    -1176.27556863
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3197
    SETDIJ:  cpu time    2.4365: real time    2.4383
     EDDAV:  cpu time   57.9280: real time   58.6836
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1233
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.8087: real time   61.5674

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.3938888E-04  (-0.2994152E-04)
 number of electron     851.9999984 magnetization       0.0000001
 augmentation part      163.9819000 magnetization       0.0004185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.31028355
  -Hartree energ DENC   =    -26080.43720035
  -exchange      EXHF   =      2658.01084552
  -V(xc)+E(xc)   XCENC  =      3214.41366836
  PAW double counting   =    104471.53837781  -103511.09499286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.21306704
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27552924 eV

  energy without entropy =    -1176.27552924  energy(sigma->0) =    -1176.27552924
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3226
    SETDIJ:  cpu time    2.4424: real time    2.4449
     EDDAV:  cpu time   57.6103: real time   58.4287
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1176: real time    0.1176
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4945: real time   61.3160

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1036676E-04  (-0.6446258E-05)
 number of electron     851.9999984 magnetization       0.0000001
 augmentation part      163.9818544 magnetization       0.0004131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.31028355
  -Hartree energ DENC   =    -26080.43142614
  -exchange      EXHF   =      2658.00920821
  -V(xc)+E(xc)   XCENC  =      3214.41329796
  PAW double counting   =    104471.32911852  -103510.88860136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.21395540
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27551887 eV

  energy without entropy =    -1176.27551887  energy(sigma->0) =    -1176.27551887
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3182
    SETDIJ:  cpu time    2.4365: real time    2.4464
     EDDAV:  cpu time   57.8667: real time   59.0330
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.6218: real time   61.7984

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4562025E-06  (-0.1727776E-05)
 number of electron     851.9999984 magnetization       0.0000001
 augmentation part      163.9818544 magnetization       0.0004131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.31028355
  -Hartree energ DENC   =    -26080.42499703
  -exchange      EXHF   =      2658.00928247
  -V(xc)+E(xc)   XCENC  =      3214.41301059
  PAW double counting   =    104471.25074401  -103510.81183230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.21856548
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27551841 eV

  energy without entropy =    -1176.27551841  energy(sigma->0) =    -1176.27551841
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0895       2 -72.0675       3 -72.0700       4 -72.4807       5 -72.5229
       6 -72.0994       7 -72.4318       8 -72.4815       9 -72.0422      10 -72.0372
      11 -72.4103      12 -72.5003      13 -72.4342      14 -72.4933      15 -72.4654
      16 -72.4145      17 -72.4576      18 -72.4703      19 -72.3392      20 -72.4695
      21 -72.4757      22 -72.4653      23 -72.5195      24 -72.3663      25 -72.3627
      26 -72.4683      27 -72.0099      28 -72.4480      29 -72.4934      30 -72.3974
      31 -72.4557      32 -72.5009      33 -72.0608      34 -72.4054      35 -72.4357
      36 -63.8617      37 -64.0883      38 -64.1348      39 -64.1423      40 -64.1587
      41 -64.1865      42 -64.0953      43 -64.1073      44 -64.1277      45 -68.9324
      46 -63.8849      47 -64.6522      48 -64.1933      49 -64.1554      50 -64.1707
      51 -64.1483      52 -64.0928      53 -64.1224      54 -63.8837      55 -64.0793
      56 -64.1393      57 -64.1370      58 -64.1130      59 -64.1923      60 -64.1358
      61 -64.1027      62 -64.1693      63 -68.9358      64 -64.1322      65 -64.1987
      66 -64.6729      67 -64.1212      68 -64.1879      69 -63.8981      70 -64.0973
      71 -64.1428      72 -64.1951      73 -64.1378      74 -64.1228      75 -64.1616
      76 -64.1409      77 -64.1527      78 -64.1272      79 -64.0270      80 -64.0869
      81 -64.4102      82 -64.2272      83 -64.3256      84 -64.1909      85 -64.1601
      86 -64.1810      87 -63.9766      88 -64.0540      89 -64.1079      90 -64.2036
      91 -64.1142      92 -64.1587      93 -64.1387      94 -64.0904      95 -64.1511
      96 -64.1622      97 -64.0236      98 -64.1488      99 -64.4468     100 -63.9701
     101 -64.1974     102 -64.3184     103 -64.0923     104 -64.1780     105 -64.2645
     106 -64.0563     107 -64.1661
 
 
 
 E-fermi :   2.4001     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.4000896967

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4934      1.00000
      2     -58.4815      1.00000
      3     -58.4705      1.00000
      4     -58.4661      1.00000
      5     -58.4622      1.00000
      6     -58.4557      1.00000
      7     -58.4471      1.00000
      8     -58.4462      1.00000
      9     -58.4428      1.00000
     10     -58.4416      1.00000
     11     -58.4354      1.00000
     12     -58.4322      1.00000
     13     -58.4297      1.00000
     14     -58.4225      1.00000
     15     -58.4161      1.00000
     16     -58.4131      1.00000
     17     -58.4066      1.00000
     18     -58.3985      1.00000
     19     -58.3961      1.00000
     20     -58.3929      1.00000
     21     -58.3898      1.00000
     22     -58.3828      1.00000
     23     -58.3715      1.00000
     24     -58.3641      1.00000
     25     -58.3436      1.00000
     26     -58.3188      1.00000
     27     -58.3169      1.00000
     28     -58.1201      1.00000
     29     -58.1181      1.00000
     30     -58.0989      1.00000
     31     -58.0890      1.00000
     32     -58.0793      1.00000
     33     -58.0508      1.00000
     34     -58.0438      1.00000
     35     -58.0196      1.00000
     36     -33.3159      1.00000
     37     -33.2914      1.00000
     38     -33.2784      1.00000
     39     -33.2615      1.00000
     40     -33.2580      1.00000
     41     -33.2543      1.00000
     42     -33.2354      1.00000
     43     -33.2294      1.00000
     44     -33.2111      1.00000
     45     -33.2092      1.00000
     46     -33.2045      1.00000
     47     -33.2026      1.00000
     48     -33.2011      1.00000
     49     -33.1920      1.00000
     50     -33.1847      1.00000
     51     -33.1721      1.00000
     52     -33.1666      1.00000
     53     -33.1600      1.00000
     54     -33.1514      1.00000
     55     -33.1414      1.00000
     56     -33.1333      1.00000
     57     -33.1236      1.00000
     58     -33.1196      1.00000
     59     -33.1170      1.00000
     60     -33.1141      1.00000
     61     -33.1089      1.00000
     62     -33.0986      1.00000
     63     -33.0922      1.00000
     64     -33.0898      1.00000
     65     -33.0856      1.00000
     66     -33.0830      1.00000
     67     -33.0709      1.00000
     68     -33.0708      1.00000
     69     -33.0692      1.00000
     70     -33.0648      1.00000
     71     -33.0634      1.00000
     72     -33.0524      1.00000
     73     -33.0502      1.00000
     74     -33.0480      1.00000
     75     -33.0453      1.00000
     76     -33.0399      1.00000
     77     -33.0381      1.00000
     78     -33.0343      1.00000
     79     -33.0293      1.00000
     80     -33.0285      1.00000
     81     -33.0226      1.00000
     82     -33.0223      1.00000
     83     -33.0143      1.00000
     84     -33.0134      1.00000
     85     -33.0054      1.00000
     86     -33.0001      1.00000
     87     -32.9972      1.00000
     88     -32.9935      1.00000
     89     -32.9886      1.00000
     90     -32.9868      1.00000
     91     -32.9771      1.00000
     92     -32.9729      1.00000
     93     -32.9678      1.00000
     94     -32.9602      1.00000
     95     -32.9572      1.00000
     96     -32.9489      1.00000
     97     -32.9476      1.00000
     98     -32.9453      1.00000
     99     -32.9422      1.00000
    100     -32.9362      1.00000
    101     -32.9288      1.00000
    102     -32.9229      1.00000
    103     -32.9157      1.00000
    104     -32.9126      1.00000
    105     -32.9117      1.00000
    106     -32.9040      1.00000
    107     -32.9024      1.00000
    108     -32.8955      1.00000
    109     -32.8885      1.00000
    110     -32.8859      1.00000
    111     -32.8817      1.00000
    112     -32.8796      1.00000
    113     -32.8773      1.00000
    114     -32.8684      1.00000
    115     -32.8615      1.00000
    116     -32.8598      1.00000
    117     -32.8539      1.00000
    118     -32.8484      1.00000
    119     -32.8425      1.00000
    120     -32.8168      1.00000
    121     -32.7951      1.00000
    122     -32.7689      1.00000
    123     -32.7683      1.00000
    124     -32.7639      1.00000
    125     -32.7180      1.00000
    126     -32.7115      1.00000
    127     -32.7029      1.00000
    128     -32.6955      1.00000
    129     -32.6917      1.00000
    130     -32.6793      1.00000
    131     -32.6745      1.00000
    132     -32.6743      1.00000
    133     -32.6712      1.00000
    134     -32.6582      1.00000
    135     -32.6404      1.00000
    136     -32.6291      1.00000
    137     -32.6210      1.00000
    138     -32.5966      1.00000
    139     -32.5764      1.00000
    140     -32.5572      1.00000
    141     -26.6279      1.00000
    142     -17.1673      1.00000
    143     -16.8065      1.00000
    144     -16.8002      1.00000
    145     -16.7690      1.00000
    146     -16.7021      1.00000
    147     -16.5810      1.00000
    148     -16.5708      1.00000
    149     -16.5229      1.00000
    150     -16.5012      1.00000
    151     -16.4640      1.00000
    152     -16.4255      1.00000
    153     -16.2806      1.00000
    154     -16.2361      1.00000
    155     -16.2201      1.00000
    156     -16.1217      1.00000
    157     -16.1007      1.00000
    158     -16.0507      1.00000
    159     -15.9782      1.00000
    160     -15.9697      1.00000
    161     -15.9635      1.00000
    162     -15.9532      1.00000
    163     -15.9500      1.00000
    164     -15.9439      1.00000
    165     -15.9084      1.00000
    166     -15.9083      1.00000
    167     -15.8970      1.00000
    168     -15.8838      1.00000
    169     -15.8751      1.00000
    170     -15.8665      1.00000
    171     -15.8516      1.00000
    172     -15.8478      1.00000
    173     -15.8417      1.00000
    174     -15.8272      1.00000
    175     -15.8149      1.00000
    176     -15.8065      1.00000
    177     -15.7819      1.00000
    178     -15.7538      1.00000
    179     -15.6983      1.00000
    180     -15.6679      1.00000
    181     -15.6586      1.00000
    182     -15.6452      1.00000
    183     -15.6411      1.00000
    184     -15.6324      1.00000
    185     -15.6284      1.00000
    186     -15.6044      1.00000
    187     -15.5785      1.00000
    188     -15.5620      1.00000
    189     -15.5564      1.00000
    190     -15.5420      1.00000
    191     -15.5300      1.00000
    192     -15.5249      1.00000
    193     -15.5144      1.00000
    194     -15.4973      1.00000
    195     -15.4812      1.00000
    196     -15.4768      1.00000
    197     -15.4658      1.00000
    198     -15.4607      1.00000
    199     -15.4483      1.00000
    200     -15.4381      1.00000
    201     -15.4280      1.00000
    202     -15.4112      1.00000
    203     -15.4031      1.00000
    204     -15.3717      1.00000
    205     -15.3472      1.00000
    206     -15.3345      1.00000
    207     -15.3040      1.00000
    208     -15.1648      1.00000
    209     -15.1095      1.00000
    210     -15.0779      1.00000
    211     -15.0421      1.00000
    212     -13.2864      1.00000
    213      -6.4921      1.00000
    214      -6.1216      1.00000
    215      -4.3324      1.00000
    216      -3.0502      1.00000
    217      -3.0191      1.00000
    218      -3.0100      1.00000
    219      -2.9821      1.00000
    220      -2.9762      1.00000
    221      -2.9661      1.00000
    222      -2.9616      1.00000
    223      -2.9488      1.00000
    224      -2.9227      1.00000
    225      -2.9061      1.00000
    226      -2.9008      1.00000
    227      -2.8900      1.00000
    228      -2.8487      1.00000
    229      -2.8470      1.00000
    230      -2.8430      1.00000
    231      -2.8022      1.00000
    232      -2.7681      1.00000
    233      -2.7462      1.00000
    234      -2.7299      1.00000
    235      -2.6403      1.00000
    236      -2.5116      1.00000
    237      -2.4969      1.00000
    238      -2.4255      1.00000
    239      -2.3720      1.00000
    240      -2.3681      1.00000
    241      -2.3251      1.00000
    242      -2.3171      1.00000
    243      -2.2616      1.00000
    244      -2.1703      1.00000
    245      -2.1481      1.00000
    246      -2.1342      1.00000
    247      -2.0915      1.00000
    248      -1.9829      1.00000
    249      -1.9823      1.00000
    250      -1.9723      1.00000
    251      -1.9337      1.00000
    252      -1.9262      1.00000
    253      -1.9232      1.00000
    254      -1.9122      1.00000
    255      -1.9051      1.00000
    256      -1.9030      1.00000
    257      -1.8848      1.00000
    258      -1.8801      1.00000
    259      -1.8652      1.00000
    260      -1.8570      1.00000
    261      -1.8310      1.00000
    262      -1.8130      1.00000
    263      -1.7849      1.00000
    264      -1.7779      1.00000
    265      -1.7624      1.00000
    266      -1.7410      1.00000
    267      -1.7198      1.00000
    268      -1.7138      1.00000
    269      -1.7024      1.00000
    270      -1.6630      1.00000
    271      -1.6509      1.00000
    272      -1.6439      1.00000
    273      -1.6397      1.00000
    274      -1.6076      1.00000
    275      -1.5991      1.00000
    276      -1.5747      1.00000
    277      -1.5651      1.00000
    278      -1.4617      1.00000
    279      -1.4422      1.00000
    280      -1.4234      1.00000
    281      -1.4093      1.00000
    282      -1.3650      1.00000
    283      -1.3564      1.00000
    284      -1.3203      1.00000
    285      -1.2995      1.00000
    286      -1.2929      1.00000
    287      -1.2657      1.00000
    288      -1.2594      1.00000
    289      -1.2373      1.00000
    290      -1.2279      1.00000
    291      -1.2179      1.00000
    292      -1.2114      1.00000
    293      -1.1863      1.00000
    294      -1.1710      1.00000
    295      -1.1570      1.00000
    296      -1.1495      1.00000
    297      -1.1294      1.00000
    298      -1.1282      1.00000
    299      -1.1138      1.00000
    300      -1.0982      1.00000
    301      -1.0848      1.00000
    302      -1.0776      1.00000
    303      -1.0629      1.00000
    304      -1.0518      1.00000
    305      -1.0383      1.00000
    306      -1.0224      1.00000
    307      -1.0153      1.00000
    308      -0.9926      1.00000
    309      -0.9758      1.00000
    310      -0.9596      1.00000
    311      -0.9527      1.00000
    312      -0.9483      1.00000
    313      -0.9451      1.00000
    314      -0.9148      1.00000
    315      -0.9024      1.00000
    316      -0.8963      1.00000
    317      -0.8425      1.00000
    318      -0.8165      1.00000
    319      -0.7980      1.00000
    320      -0.7544      1.00000
    321      -0.7108      1.00000
    322      -0.7094      1.00000
    323      -0.6282      1.00000
    324      -0.5946      1.00000
    325      -0.5532      1.00000
    326      -0.5280      1.00000
    327      -0.4904      1.00000
    328      -0.3413      1.00000
    329      -0.2879      1.00000
    330      -0.2354      1.00000
    331      -0.2202      1.00000
    332      -0.2043      1.00000
    333      -0.1675      1.00000
    334      -0.1375      1.00000
    335      -0.1241      1.00000
    336      -0.1028      1.00000
    337      -0.0988      1.00000
    338      -0.0836      1.00000
    339      -0.0753      1.00000
    340      -0.0482      1.00000
    341      -0.0403      1.00000
    342      -0.0359      1.00000
    343      -0.0203      1.00000
    344      -0.0155      1.00000
    345       0.0580      1.00000
    346       0.0731      1.00000
    347       0.1146      1.00000
    348       0.1368      1.00000
    349       0.1668      1.00000
    350       0.2891      1.00000
    351       0.3324      1.00000
    352       0.3548      1.00000
    353       0.3795      1.00000
    354       0.4004      1.00000
    355       0.4104      1.00000
    356       0.4504      1.00000
    357       0.4610      1.00000
    358       0.4849      1.00000
    359       0.4919      1.00000
    360       0.5322      1.00000
    361       0.5514      1.00000
    362       0.5593      1.00000
    363       0.5944      1.00000
    364       0.6264      1.00000
    365       0.6533      1.00000
    366       0.6639      1.00000
    367       0.6880      1.00000
    368       0.7159      1.00000
    369       0.7282      1.00000
    370       0.7483      1.00000
    371       0.7810      1.00000
    372       0.8012      1.00000
    373       0.8308      1.00000
    374       0.8435      1.00000
    375       0.9303      1.00000
    376       0.9344      1.00000
    377       1.0011      1.00000
    378       1.0340      1.00000
    379       1.0678      1.00000
    380       1.0782      1.00000
    381       1.0857      1.00000
    382       1.1349      1.00000
    383       1.1622      1.00000
    384       1.1812      1.00000
    385       1.1938      1.00000
    386       1.2174      1.00000
    387       1.2430      1.00000
    388       1.2633      1.00000
    389       1.2970      1.00000
    390       1.2979      1.00000
    391       1.3096      1.00000
    392       1.3242      1.00000
    393       1.3662      1.00000
    394       1.3711      1.00000
    395       1.3712      1.00000
    396       1.3877      1.00000
    397       1.3942      1.00000
    398       1.3980      1.00000
    399       1.4157      1.00000
    400       1.4214      1.00000
    401       1.4356      1.00000
    402       1.4427      1.00000
    403       1.4503      1.00000
    404       1.4859      1.00000
    405       1.5118      1.00000
    406       1.5471      1.00000
    407       1.5612      1.00000
    408       1.5901      1.00000
    409       1.6184      1.00000
    410       1.6453      1.00000
    411       1.6604      1.00000
    412       1.6817      1.00000
    413       1.7789      1.00000
    414       1.8636      1.00000
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    418       1.9747      1.00000
    419       1.9831      1.00000
    420       1.9899      1.00000
    421       2.0081      1.00000
    422       2.0260      1.00000
    423       2.0842      1.00000
    424       2.1296      1.00000
    425       2.1389      1.00000
    426       2.1563      1.00000
    427       5.0181      0.00000
    428       6.0229      0.00000
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    431       6.7491      0.00000
    432       6.8914      0.00000
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    437       6.9679      0.00000
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    440       7.0598      0.00000
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    443       7.0997      0.00000
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    465       7.3997      0.00000
    466       7.4236      0.00000
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    468       7.4388      0.00000
    469       7.4628      0.00000
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    472       7.5057      0.00000
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    500       7.9934      0.00000
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    566      10.1992      0.00000
    567      10.2135      0.00000
    568      10.2318      0.00000
 Fermi energy:         2.4000896967

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4935      1.00000
      2     -58.4815      1.00000
      3     -58.4703      1.00000
      4     -58.4661      1.00000
      5     -58.4622      1.00000
      6     -58.4557      1.00000
      7     -58.4472      1.00000
      8     -58.4462      1.00000
      9     -58.4428      1.00000
     10     -58.4416      1.00000
     11     -58.4355      1.00000
     12     -58.4322      1.00000
     13     -58.4297      1.00000
     14     -58.4224      1.00000
     15     -58.4161      1.00000
     16     -58.4131      1.00000
     17     -58.4067      1.00000
     18     -58.3985      1.00000
     19     -58.3961      1.00000
     20     -58.3929      1.00000
     21     -58.3904      1.00000
     22     -58.3822      1.00000
     23     -58.3715      1.00000
     24     -58.3640      1.00000
     25     -58.3435      1.00000
     26     -58.3189      1.00000
     27     -58.3169      1.00000
     28     -58.1210      1.00000
     29     -58.1175      1.00000
     30     -58.1001      1.00000
     31     -58.0874      1.00000
     32     -58.0806      1.00000
     33     -58.0495      1.00000
     34     -58.0417      1.00000
     35     -58.0220      1.00000
     36     -33.3159      1.00000
     37     -33.2914      1.00000
     38     -33.2784      1.00000
     39     -33.2616      1.00000
     40     -33.2580      1.00000
     41     -33.2543      1.00000
     42     -33.2354      1.00000
     43     -33.2294      1.00000
     44     -33.2111      1.00000
     45     -33.2091      1.00000
     46     -33.2045      1.00000
     47     -33.2026      1.00000
     48     -33.2011      1.00000
     49     -33.1920      1.00000
     50     -33.1847      1.00000
     51     -33.1721      1.00000
     52     -33.1667      1.00000
     53     -33.1600      1.00000
     54     -33.1513      1.00000
     55     -33.1415      1.00000
     56     -33.1333      1.00000
     57     -33.1236      1.00000
     58     -33.1196      1.00000
     59     -33.1170      1.00000
     60     -33.1142      1.00000
     61     -33.1089      1.00000
     62     -33.0986      1.00000
     63     -33.0922      1.00000
     64     -33.0898      1.00000
     65     -33.0856      1.00000
     66     -33.0830      1.00000
     67     -33.0708      1.00000
     68     -33.0708      1.00000
     69     -33.0692      1.00000
     70     -33.0648      1.00000
     71     -33.0634      1.00000
     72     -33.0523      1.00000
     73     -33.0503      1.00000
     74     -33.0481      1.00000
     75     -33.0453      1.00000
     76     -33.0399      1.00000
     77     -33.0381      1.00000
     78     -33.0343      1.00000
     79     -33.0293      1.00000
     80     -33.0285      1.00000
     81     -33.0226      1.00000
     82     -33.0223      1.00000
     83     -33.0143      1.00000
     84     -33.0134      1.00000
     85     -33.0054      1.00000
     86     -33.0001      1.00000
     87     -32.9972      1.00000
     88     -32.9934      1.00000
     89     -32.9887      1.00000
     90     -32.9868      1.00000
     91     -32.9770      1.00000
     92     -32.9728      1.00000
     93     -32.9677      1.00000
     94     -32.9602      1.00000
     95     -32.9572      1.00000
     96     -32.9489      1.00000
     97     -32.9477      1.00000
     98     -32.9453      1.00000
     99     -32.9422      1.00000
    100     -32.9362      1.00000
    101     -32.9288      1.00000
    102     -32.9230      1.00000
    103     -32.9158      1.00000
    104     -32.9125      1.00000
    105     -32.9117      1.00000
    106     -32.9041      1.00000
    107     -32.9023      1.00000
    108     -32.8955      1.00000
    109     -32.8886      1.00000
    110     -32.8861      1.00000
    111     -32.8821      1.00000
    112     -32.8793      1.00000
    113     -32.8773      1.00000
    114     -32.8691      1.00000
    115     -32.8614      1.00000
    116     -32.8591      1.00000
    117     -32.8539      1.00000
    118     -32.8484      1.00000
    119     -32.8426      1.00000
    120     -32.8168      1.00000
    121     -32.7961      1.00000
    122     -32.7690      1.00000
    123     -32.7682      1.00000
    124     -32.7632      1.00000
    125     -32.7176      1.00000
    126     -32.7118      1.00000
    127     -32.7034      1.00000
    128     -32.6959      1.00000
    129     -32.6909      1.00000
    130     -32.6797      1.00000
    131     -32.6744      1.00000
    132     -32.6742      1.00000
    133     -32.6711      1.00000
    134     -32.6579      1.00000
    135     -32.6390      1.00000
    136     -32.6305      1.00000
    137     -32.6204      1.00000
    138     -32.5974      1.00000
    139     -32.5755      1.00000
    140     -32.5583      1.00000
    141     -26.6279      1.00000
    142     -17.1672      1.00000
    143     -16.8064      1.00000
    144     -16.8001      1.00000
    145     -16.7691      1.00000
    146     -16.7020      1.00000
    147     -16.5803      1.00000
    148     -16.5712      1.00000
    149     -16.5229      1.00000
    150     -16.5013      1.00000
    151     -16.4640      1.00000
    152     -16.4252      1.00000
    153     -16.2804      1.00000
    154     -16.2360      1.00000
    155     -16.2201      1.00000
    156     -16.1217      1.00000
    157     -16.1008      1.00000
    158     -16.0508      1.00000
    159     -15.9774      1.00000
    160     -15.9699      1.00000
    161     -15.9631      1.00000
    162     -15.9522      1.00000
    163     -15.9509      1.00000
    164     -15.9443      1.00000
    165     -15.9085      1.00000
    166     -15.9081      1.00000
    167     -15.8972      1.00000
    168     -15.8835      1.00000
    169     -15.8750      1.00000
    170     -15.8670      1.00000
    171     -15.8516      1.00000
    172     -15.8477      1.00000
    173     -15.8418      1.00000
    174     -15.8272      1.00000
    175     -15.8152      1.00000
    176     -15.8059      1.00000
    177     -15.7818      1.00000
    178     -15.7537      1.00000
    179     -15.6985      1.00000
    180     -15.6678      1.00000
    181     -15.6583      1.00000
    182     -15.6450      1.00000
    183     -15.6409      1.00000
    184     -15.6325      1.00000
    185     -15.6285      1.00000
    186     -15.6045      1.00000
    187     -15.5786      1.00000
    188     -15.5613      1.00000
    189     -15.5565      1.00000
    190     -15.5416      1.00000
    191     -15.5306      1.00000
    192     -15.5249      1.00000
    193     -15.5144      1.00000
    194     -15.4971      1.00000
    195     -15.4813      1.00000
    196     -15.4769      1.00000
    197     -15.4658      1.00000
    198     -15.4603      1.00000
    199     -15.4479      1.00000
    200     -15.4382      1.00000
    201     -15.4279      1.00000
    202     -15.4112      1.00000
    203     -15.4037      1.00000
    204     -15.3718      1.00000
    205     -15.3472      1.00000
    206     -15.3344      1.00000
    207     -15.3038      1.00000
    208     -15.1677      1.00000
    209     -15.1130      1.00000
    210     -15.0758      1.00000
    211     -15.0375      1.00000
    212     -13.2866      1.00000
    213      -6.5011      1.00000
    214      -6.1232      1.00000
    215      -4.3216      1.00000
    216      -3.0509      1.00000
    217      -3.0194      1.00000
    218      -3.0101      1.00000
    219      -2.9820      1.00000
    220      -2.9762      1.00000
    221      -2.9655      1.00000
    222      -2.9620      1.00000
    223      -2.9489      1.00000
    224      -2.9227      1.00000
    225      -2.9060      1.00000
    226      -2.9009      1.00000
    227      -2.8900      1.00000
    228      -2.8491      1.00000
    229      -2.8466      1.00000
    230      -2.8430      1.00000
    231      -2.8021      1.00000
    232      -2.7680      1.00000
    233      -2.7466      1.00000
    234      -2.7298      1.00000
    235      -2.6403      1.00000
    236      -2.5125      1.00000
    237      -2.4963      1.00000
    238      -2.4254      1.00000
    239      -2.3725      1.00000
    240      -2.3672      1.00000
    241      -2.3246      1.00000
    242      -2.3175      1.00000
    243      -2.2611      1.00000
    244      -2.1718      1.00000
    245      -2.1472      1.00000
    246      -2.1328      1.00000
    247      -2.0918      1.00000
    248      -1.9834      1.00000
    249      -1.9806      1.00000
    250      -1.9728      1.00000
    251      -1.9335      1.00000
    252      -1.9258      1.00000
    253      -1.9234      1.00000
    254      -1.9105      1.00000
    255      -1.9060      1.00000
    256      -1.9016      1.00000
    257      -1.8854      1.00000
    258      -1.8803      1.00000
    259      -1.8652      1.00000
    260      -1.8569      1.00000
    261      -1.8309      1.00000
    262      -1.8129      1.00000
    263      -1.7851      1.00000
    264      -1.7775      1.00000
    265      -1.7622      1.00000
    266      -1.7408      1.00000
    267      -1.7198      1.00000
    268      -1.7138      1.00000
    269      -1.7027      1.00000
    270      -1.6640      1.00000
    271      -1.6503      1.00000
    272      -1.6425      1.00000
    273      -1.6399      1.00000
    274      -1.6076      1.00000
    275      -1.5991      1.00000
    276      -1.5754      1.00000
    277      -1.5653      1.00000
    278      -1.4624      1.00000
    279      -1.4416      1.00000
    280      -1.4242      1.00000
    281      -1.4081      1.00000
    282      -1.3650      1.00000
    283      -1.3566      1.00000
    284      -1.3204      1.00000
    285      -1.3002      1.00000
    286      -1.2922      1.00000
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    288      -1.2599      1.00000
    289      -1.2367      1.00000
    290      -1.2280      1.00000
    291      -1.2178      1.00000
    292      -1.2121      1.00000
    293      -1.1864      1.00000
    294      -1.1710      1.00000
    295      -1.1570      1.00000
    296      -1.1498      1.00000
    297      -1.1305      1.00000
    298      -1.1272      1.00000
    299      -1.1134      1.00000
    300      -1.0987      1.00000
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    443       7.0987      0.00000
    444       7.1118      0.00000
    445       7.1150      0.00000
    446       7.1307      0.00000
    447       7.1404      0.00000
    448       7.1530      0.00000
    449       7.1553      0.00000
    450       7.1751      0.00000
    451       7.1879      0.00000
    452       7.1996      0.00000
    453       7.2081      0.00000
    454       7.2256      0.00000
    455       7.2597      0.00000
    456       7.2658      0.00000
    457       7.2722      0.00000
    458       7.2778      0.00000
    459       7.2910      0.00000
    460       7.3063      0.00000
    461       7.3252      0.00000
    462       7.3542      0.00000
    463       7.3592      0.00000
    464       7.3909      0.00000
    465       7.3994      0.00000
    466       7.4236      0.00000
    467       7.4336      0.00000
    468       7.4390      0.00000
    469       7.4623      0.00000
    470       7.4717      0.00000
    471       7.4888      0.00000
    472       7.5067      0.00000
    473       7.5119      0.00000
    474       7.5408      0.00000
    475       7.5552      0.00000
    476       7.5620      0.00000
    477       7.5746      0.00000
    478       7.5979      0.00000
    479       7.6071      0.00000
    480       7.6133      0.00000
    481       7.6263      0.00000
    482       7.6297      0.00000
    483       7.6629      0.00000
    484       7.6737      0.00000
    485       7.6899      0.00000
    486       7.7202      0.00000
    487       7.7373      0.00000
    488       7.7622      0.00000
    489       7.7783      0.00000
    490       7.8661      0.00000
    491       7.8746      0.00000
    492       7.8779      0.00000
    493       7.8837      0.00000
    494       7.9075      0.00000
    495       7.9206      0.00000
    496       7.9527      0.00000
    497       7.9617      0.00000
    498       7.9700      0.00000
    499       7.9795      0.00000
    500       7.9933      0.00000
    501       8.0209      0.00000
    502       8.0403      0.00000
    503       8.0564      0.00000
    504       8.1079      0.00000
    505       8.1705      0.00000
    506       8.2422      0.00000
    507       8.2799      0.00000
    508       8.2844      0.00000
    509       8.3014      0.00000
    510       8.3428      0.00000
    511       8.3450      0.00000
    512       8.3793      0.00000
    513       8.3806      0.00000
    514       8.3876      0.00000
    515       8.4060      0.00000
    516       8.4276      0.00000
    517       8.4574      0.00000
    518       8.4698      0.00000
    519       8.4808      0.00000
    520       8.5043      0.00000
    521       8.5745      0.00000
    522       8.5952      0.00000
    523       8.5978      0.00000
    524       8.6542      0.00000
    525       8.6642      0.00000
    526       8.7362      0.00000
    527       8.8316      0.00000
    528       8.8458      0.00000
    529       8.8827      0.00000
    530       8.9017      0.00000
    531       8.9495      0.00000
    532       8.9841      0.00000
    533       9.0136      0.00000
    534       9.0294      0.00000
    535       9.0565      0.00000
    536       9.1127      0.00000
    537       9.1519      0.00000
    538       9.1907      0.00000
    539       9.1973      0.00000
    540       9.2237      0.00000
    541       9.2314      0.00000
    542       9.2653      0.00000
    543       9.2751      0.00000
    544       9.3539      0.00000
    545       9.3647      0.00000
    546       9.5045      0.00000
    547       9.5364      0.00000
    548       9.6894      0.00000
    549       9.7124      0.00000
    550       9.7830      0.00000
    551       9.8230      0.00000
    552       9.8251      0.00000
    553       9.8489      0.00000
    554       9.8893      0.00000
    555       9.9020      0.00000
    556       9.9195      0.00000
    557       9.9317      0.00000
    558       9.9660      0.00000
    559       9.9810      0.00000
    560      10.0106      0.00000
    561      10.0625      0.00000
    562      10.0672      0.00000
    563      10.0964      0.00000
    564      10.1427      0.00000
    565      10.1640      0.00000
    566      10.1987      0.00000
    567      10.2143      0.00000
    568      10.2324      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.837 -19.135   0.021   0.009  -0.001  -0.027  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.041  -0.004   7.509  -0.030   0.003
  0.009   0.003   0.041 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.004  -0.001 -23.157   0.003   0.001   7.546
 -0.027   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.011  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.049  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.837 -19.134   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.105   0.042  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.004  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.000  -0.031   0.002  -0.034   0.014
 -0.135   1.564  -0.005  -0.002   0.000  -0.117  -0.011   0.002  -0.039   0.513  -0.295   0.008  -0.308   0.025  -0.319   0.194
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.042   0.002   0.093  -0.004   0.071  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.026  -0.452   0.209   0.010   0.450  -0.016   0.289  -0.129
 -0.000  -0.011   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.037   0.056  -0.005   0.302  -0.006   0.021  -0.034
  0.000   0.002  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.047   0.011  -0.009   0.316  -0.013  -0.036  -0.007   0.006
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.047   3.159  -0.059   0.067   0.588   0.181  -1.886   0.034  -0.047
  0.037   0.513  -0.081   0.001   0.002  -0.452  -0.037   0.011  -0.059   4.282  -0.629  -0.043  -1.327   0.034  -2.663   0.393
 -0.015  -0.295   0.042   0.017  -0.002   0.209   0.056  -0.009   0.067  -0.629   8.515   0.052   0.512  -0.047   0.390  -5.544
 -0.000   0.008   0.002  -0.001   0.048   0.010  -0.005   0.316   0.588  -0.043   0.052   3.265   0.047  -0.375   0.026  -0.036
 -0.031  -0.308   0.093   0.062  -0.003   0.450   0.302  -0.013   0.181  -1.327   0.512   0.047  10.430  -0.124   0.863  -0.354
  0.002   0.025  -0.004  -0.002  -0.019  -0.016  -0.006  -0.036  -1.886   0.034  -0.047  -0.375  -0.124   1.130  -0.021   0.033
 -0.034  -0.319   0.071  -0.002  -0.002   0.289   0.021  -0.007   0.034  -2.663   0.390   0.026   0.863  -0.021   1.683  -0.256
  0.014   0.194  -0.036  -0.015   0.001  -0.129  -0.034   0.006  -0.047   0.393  -5.544  -0.036  -0.354   0.033  -0.256   3.652
  0.000  -0.006  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.376   0.026  -0.036  -2.074  -0.031   0.243  -0.016   0.025
  0.027   0.194  -0.078  -0.055   0.002  -0.285  -0.208   0.009  -0.124   0.860  -0.356  -0.031  -6.913   0.087  -0.578   0.251
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.695  10.243
    2        2.255   6.327   1.792  10.374
    3        2.256   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.166
    9        2.251   6.327   1.770  10.348
   10        2.235   6.315   1.675  10.226
   11        2.231   6.302   1.674  10.207
   12        2.230   6.320   1.626  10.176
   13        2.231   6.323   1.623  10.177
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.625  10.170
   16        2.229   6.318   1.617  10.164
   17        2.230   6.319   1.619  10.168
   18        2.235   6.337   1.658  10.230
   19        2.234   6.327   1.651  10.212
   20        2.233   6.326   1.630  10.189
   21        2.233   6.326   1.631  10.190
   22        2.228   6.314   1.617  10.159
   23        2.228   6.314   1.614  10.156
   24        2.233   6.327   1.650  10.210
   25        2.229   6.319   1.613  10.161
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.773  10.354
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.177
   30        2.232   6.303   1.682  10.217
   31        2.230   6.319   1.618  10.166
   32        2.229   6.318   1.618  10.166
   33        2.235   6.315   1.673  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.527   0.000   5.107
   38        1.575   3.529   0.000   5.104
   39        1.576   3.554   0.000   5.129
   40        1.576   3.550   0.000   5.126
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.350   0.000   4.968
   46        1.596   3.496   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.549   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.131
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.536   0.000   5.124
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.529   0.000   5.109
   61        1.576   3.549   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.125
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.549   0.000   5.123
   72        1.577   3.551   0.000   5.128
   73        1.578   3.557   0.000   5.135
   74        1.575   3.551   0.000   5.126
   75        1.575   3.545   0.000   5.120
   76        1.575   3.549   0.000   5.124
   77        1.576   3.551   0.000   5.127
   78        1.577   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.125
   82        1.578   3.561   0.000   5.138
   83        1.579   3.567   0.000   5.146
   84        1.576   3.550   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.127
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.577   3.553   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.550   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.833 476.296  57.825 725.955



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.006   0.000   0.006
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1187: real time    0.1195
    FORLOC:  cpu time    0.0334: real time    0.0333
    FORHF :  cpu time  113.2541: real time  115.1347
    FORNL :  cpu time    0.8421: real time    0.8559
    STRESS:  cpu time    2.6598: real time    2.7274
    FORCOR:  cpu time    0.3481: real time    0.3496
    FORHAR:  cpu time    0.0473: real time    0.0476
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21473.81023-21467.79831-14980.22276   212.28765   290.15618   279.75654
  Hartree  7282.19593  7286.30803 11511.90322    88.91538   180.42707   176.37425
  E(xc)   -3311.06314 -3311.03779 -3309.96130     0.37994     0.20938     0.19108
  Local     -91.08300  -100.76084-10760.89207  -277.78479  -462.12149  -448.32259
  n-local -1039.77790 -1039.59764 -1036.21515    -2.66604    -2.09154    -2.09525
  augment  2306.40423  2306.30072  2301.98230    -1.27029     0.06487     0.07318
  Kinetic 15837.51753 15835.83649 15789.14663   -19.15154    -4.96925    -4.33310
  Fock    -2681.63930 -2681.50927 -2681.23592    -0.69984    -0.86479    -0.82342
  -------------------------------------------------------------------------------------
  Total      -2.01265    -3.01540     3.74818     0.01048     0.81042     0.82068
  in kB      -2.62629    -3.93476     4.89095     0.01368     1.05751     1.07090
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+02 0.893E+02 -.436E+01   0.120E+02 -.901E+02 0.465E+01   0.812E-01 -.265E+01 -.532E+00   -.385E-02 0.117E-02 -.262E-02
   0.152E+02 -.192E+03 0.142E+02   -.154E+02 0.189E+03 -.157E+02   -.463E-01 -.205E+01 -.159E+01   -.214E-02 -.426E-02 -.371E-02
   0.189E+03 -.130E+02 -.162E+02   -.187E+03 0.132E+02 0.178E+02   0.197E+01 0.130E+00 0.162E+01   -.213E-02 0.466E-02 0.337E-04
   0.306E+02 0.523E+02 0.208E+01   -.307E+02 -.523E+02 -.205E+01   0.507E-01 -.117E-01 0.114E+00   0.282E-03 0.341E-02 -.397E-03
   0.446E+02 -.455E+02 0.308E+00   -.444E+02 0.453E+02 -.327E+00   0.311E+00 -.260E+00 0.466E-01   0.741E-03 -.335E-02 0.372E-03
   -.901E+02 0.839E+01 0.291E+01   0.910E+02 -.837E+01 -.330E+01   0.262E+01 -.858E-01 0.512E+00   0.546E-02 0.167E-02 -.102E-02
   -.173E+02 0.159E+02 -.119E+01   0.175E+02 -.162E+02 0.117E+01   0.319E+00 -.246E+00 -.383E-02   0.629E-02 0.334E-02 -.942E-04
   -.540E+02 -.308E+02 -.230E+01   0.540E+02 0.308E+02 0.230E+01   0.318E-01 0.162E-01 -.766E-01   0.423E-02 -.478E-02 -.455E-03
   0.156E+02 0.808E+01 -.296E+03   -.161E+02 -.735E+01 0.293E+03   -.340E+00 0.151E+01 -.158E+01   -.349E-02 -.174E-02 -.517E-03
   -.119E+01 0.787E+02 -.152E+03   0.105E+01 -.806E+02 0.153E+03   -.111E+00 -.171E+01 0.115E+01   -.537E-02 0.586E-02 -.426E-02
   -.281E+01 -.105E+03 -.429E+02   0.258E+01 0.102E+03 0.419E+02   -.203E+00 -.234E+01 -.155E+00   -.158E-02 -.207E-02 -.582E-03
   0.452E+02 -.328E+02 -.457E+02   -.451E+02 0.327E+02 0.459E+02   -.118E+00 -.125E-01 0.894E-01   -.422E-03 -.585E-02 -.306E-02
   0.408E+02 0.297E+02 -.615E+02   -.410E+02 -.298E+02 0.612E+02   -.772E-01 -.155E+00 -.376E+00   -.239E-02 0.371E-02 0.604E-03
   0.256E+02 0.629E+01 -.167E+02   -.255E+02 -.630E+01 0.167E+02   0.189E+00 -.561E-01 0.416E-03   0.279E-02 0.140E-03 -.875E-03
   -.449E+02 -.224E+02 -.302E+02   0.448E+02 0.224E+02 0.307E+02   -.196E-02 0.350E-01 0.327E+00   0.342E-02 -.330E-02 -.172E-02
   -.197E+02 0.221E+02 -.310E+02   0.199E+02 -.222E+02 0.309E+02   0.528E-01 -.151E+00 -.800E-01   0.569E-02 0.653E-02 -.137E-02
   -.247E+02 0.120E+01 -.964E+01   0.247E+02 -.121E+01 0.964E+01   0.159E-01 -.518E-01 0.122E+00   0.400E-02 0.783E-03 -.348E-03
   0.285E+02 -.294E+02 0.989E+00   -.277E+02 0.286E+02 -.103E+01   0.523E+00 -.559E+00 -.416E-01   -.238E-02 -.469E-02 0.929E-03
   -.227E+01 0.215E+02 0.722E+01   0.170E+01 -.205E+02 -.685E+01   -.960E+00 0.650E+00 0.287E+00   -.490E-02 0.360E-02 -.984E-03
   0.208E+02 -.170E+01 -.264E+01   -.208E+02 0.161E+01 0.265E+01   0.585E-01 -.629E-01 0.145E+00   -.267E-02 -.208E-02 0.226E-02
   0.788E+01 -.225E+02 0.601E+01   -.786E+01 0.225E+02 -.600E+01   0.108E+00 -.117E-01 -.104E+00   0.405E-02 -.269E-02 0.182E-03
   0.285E+01 0.240E+02 0.173E+02   -.296E+01 -.237E+02 -.172E+02   -.149E+00 0.219E+00 0.153E+00   0.514E-02 0.535E-02 -.267E-03
   0.950E+00 0.167E+01 -.492E+00   -.860E+00 -.177E+01 0.437E+00   0.116E+00 -.566E-02 -.119E-02   0.394E-02 -.133E-02 0.300E-03
   -.182E+02 -.556E+00 -.447E+01   0.173E+02 0.115E+01 0.402E+01   -.683E+00 0.823E+00 -.252E+00   -.278E-02 -.259E-03 0.360E-02
   -.169E+01 0.488E+01 0.204E+01   0.191E+01 -.507E+01 -.201E+01   0.673E-01 -.164E+00 0.259E-01   -.135E-02 0.693E-02 -.114E-02
   -.203E+02 0.594E+00 -.172E+02   0.201E+02 -.531E+00 0.170E+02   -.128E+00 0.127E+00 -.185E+00   0.172E-02 -.389E-02 0.175E-03
   -.885E+01 -.150E+02 0.295E+03   0.816E+01 0.155E+02 -.292E+03   -.146E+01 0.324E+00 0.146E+01   -.202E-02 -.141E-02 0.164E-02
   0.214E+02 0.505E+02 0.293E+02   -.214E+02 -.504E+02 -.297E+02   0.549E-01 0.367E-01 -.398E+00   -.294E-02 0.250E-02 -.176E-02
   0.307E+02 -.462E+02 0.451E+02   -.307E+02 0.461E+02 -.453E+02   0.433E-01 0.754E-01 -.152E+00   -.649E-03 -.804E-02 -.162E-02
   0.113E+03 0.174E-01 0.389E+02   -.110E+03 0.201E+00 -.379E+02   0.250E+01 0.191E+00 0.496E-01   0.680E-02 0.254E-02 0.416E-03
   -.635E+00 0.233E+02 0.862E+01   0.610E+00 -.234E+02 -.863E+01   0.148E+00 -.575E-02 -.169E+00   0.607E-02 0.151E-02 0.258E-02
   -.474E+01 -.253E+02 0.164E+02   0.476E+01 0.251E+02 -.163E+02   0.971E-01 -.170E+00 -.151E-01   0.314E-02 -.646E-02 0.154E-02
   -.826E+02 0.970E+00 0.150E+03   0.845E+02 -.806E+00 -.152E+03   0.170E+01 0.716E-01 -.116E+01   -.251E-02 0.398E-02 0.439E-02
   -.223E+02 0.204E+02 0.329E+02   0.225E+02 -.206E+02 -.328E+02   0.260E+00 -.210E+00 0.802E-01   -.453E-03 0.191E-02 0.307E-02
   -.310E+02 -.392E+02 0.633E+02   0.310E+02 0.394E+02 -.630E+02   0.159E+00 0.815E-01 0.386E+00   -.252E-02 -.531E-02 0.229E-02
   0.101E+02 0.901E+01 -.133E+03   -.105E+02 -.817E+01 0.137E+03   0.382E+00 -.778E+00 -.327E+01   -.672E-02 0.645E-03 -.531E-02
   0.798E+00 0.926E+02 0.757E+02   -.908E+00 -.102E+03 -.828E+02   0.954E-01 0.790E+01 0.626E+01   0.553E-03 0.146E-02 -.345E-02
   0.904E+01 -.377E+02 0.673E+02   -.905E+01 0.354E+02 -.755E+02   0.114E-01 0.199E+01 0.717E+01   0.155E-02 0.185E-02 0.665E-03
   0.492E+02 -.321E+01 0.627E+02   -.503E+02 0.310E+01 -.701E+02   0.996E+00 0.966E-01 0.651E+01   0.103E-04 0.142E-02 -.200E-02
   0.116E+02 0.181E+02 0.870E+02   -.114E+02 -.187E+02 -.942E+02   -.174E+00 0.516E+00 0.636E+01   -.434E-02 0.168E-03 0.180E-02
   0.872E+01 -.998E+01 0.877E+02   -.789E+01 0.978E+01 -.951E+02   -.725E+00 0.183E+00 0.643E+01   -.213E-02 0.115E-02 -.308E-02
   -.328E+02 0.296E+01 0.718E+02   0.330E+02 -.288E+01 -.787E+02   -.176E+00 -.612E-01 0.601E+01   0.412E-02 0.102E-02 -.144E-02
   -.104E+02 0.146E+02 0.962E+02   0.104E+02 -.152E+02 -.104E+03   -.122E-01 0.545E+00 0.657E+01   0.314E-02 0.405E-02 -.940E-04
   -.157E+02 -.131E+02 0.930E+02   0.153E+02 0.131E+02 -.101E+03   0.310E+00 -.554E-02 0.665E+01   0.287E-02 -.359E-02 -.384E-03
   0.180E+03 0.793E+02 -.106E+02   -.220E+03 -.117E+03 0.554E+01   0.345E+02 0.325E+02 0.442E+01   -.193E-02 -.738E-02 -.801E-02
   -.253E+02 0.277E+03 -.179E+03   0.261E+02 -.295E+03 0.191E+03   -.647E+00 0.165E+02 -.110E+02   -.249E-02 0.556E-02 -.264E-02
   0.623E+00 0.549E+02 -.750E+02   -.664E+00 -.647E+02 0.800E+02   0.424E-01 0.851E+01 -.440E+01   -.231E-02 -.494E-03 -.185E-02
   0.635E+02 -.324E+02 -.121E+03   -.660E+02 0.319E+02 0.129E+03   0.224E+01 0.455E+00 -.679E+01   -.215E-02 -.253E-02 0.176E-02
   0.869E+02 0.374E+02 -.121E+03   -.903E+02 -.368E+02 0.128E+03   0.302E+01 -.575E+00 -.620E+01   -.318E-02 0.816E-03 -.109E-02
   0.182E+02 0.768E+01 -.102E+03   -.189E+02 -.839E+01 0.109E+03   0.607E+00 0.625E+00 -.657E+01   0.322E-02 0.277E-02 0.173E-02
   -.296E+02 -.236E+02 -.107E+03   0.281E+02 0.240E+02 0.115E+03   0.136E+01 -.402E+00 -.665E+01   -.351E-02 -.385E-03 -.224E-03
   -.197E+02 0.284E+02 -.103E+03   0.186E+02 -.291E+02 0.110E+03   0.918E+00 0.564E+00 -.614E+01   0.605E-02 0.174E-02 0.241E-02
   -.152E+02 0.369E+01 -.106E+03   0.153E+02 -.436E+01 0.114E+03   -.926E-01 0.594E+00 -.684E+01   0.357E-02 -.205E-02 0.282E-02
   -.103E+02 -.866E+01 0.139E+03   0.943E+01 0.890E+01 -.144E+03   0.750E+00 -.203E+00 0.384E+01   -.616E-02 -.889E-03 0.286E-02
   -.665E+01 0.346E+02 -.704E+02   0.695E+01 -.349E+02 0.771E+02   -.261E+00 0.247E+00 -.586E+01   -.161E-02 -.515E-02 0.482E-03
   0.278E+01 -.497E+02 -.626E+02   -.262E+01 0.508E+02 0.700E+02   -.142E+00 -.929E+00 -.645E+01   -.189E-02 -.757E-02 0.315E-03
   0.344E+02 -.831E+01 -.676E+02   -.317E+02 0.825E+01 0.758E+02   -.236E+01 0.550E-01 -.717E+01   -.775E-02 -.158E-02 -.315E-02
   0.111E+02 0.156E+02 -.935E+02   -.108E+02 -.151E+02 0.101E+03   -.249E+00 -.415E+00 -.670E+01   0.206E-03 0.372E-02 -.200E-02
   0.889E+01 -.865E+01 -.892E+02   -.857E+01 0.780E+01 0.966E+02   -.252E+00 0.742E+00 -.651E+01   0.757E-03 -.421E-02 -.110E-02
   -.958E+02 -.155E+01 -.751E+02   0.105E+03 0.170E+01 0.821E+02   -.823E+01 -.132E+00 -.611E+01   0.282E-03 0.256E-02 0.351E-02
   -.165E+02 0.107E+02 -.959E+02   0.175E+02 -.108E+02 0.103E+03   -.830E+00 0.478E-01 -.660E+01   0.164E-02 0.660E-02 0.878E-03
   -.182E+02 -.856E+01 -.871E+02   0.188E+02 0.810E+01 0.943E+02   -.590E+00 0.421E+00 -.636E+01   0.604E-02 -.701E-02 0.752E-03
   -.796E+02 -.187E+03 -.336E+01   0.116E+03 0.228E+03 0.872E+01   -.315E+02 -.358E+02 -.462E+01   -.236E-02 0.423E-02 0.538E-03
   0.229E+02 0.323E+02 0.108E+03   -.233E+02 -.310E+02 -.116E+03   0.356E+00 -.115E+01 0.673E+01   -.274E-03 0.220E-02 -.498E-02
   0.299E+02 -.626E+02 0.121E+03   -.292E+02 0.650E+02 -.128E+03   -.634E+00 -.207E+01 0.686E+01   -.102E-02 -.541E-02 0.826E-03
   -.509E+02 -.104E+01 0.750E+02   0.604E+02 0.111E+01 -.801E+02   -.829E+01 -.742E-01 0.446E+01   -.164E-02 0.643E-02 0.160E-02
   -.451E+01 0.163E+02 0.106E+03   0.535E+01 -.166E+02 -.114E+03   -.736E+00 0.284E+00 0.682E+01   0.203E-02 -.324E-02 0.147E-03
   -.831E+01 -.190E+02 0.101E+03   0.920E+01 0.198E+02 -.109E+03   -.782E+00 -.680E+00 0.658E+01   0.390E-02 -.283E-02 -.714E-03
   -.277E+03 0.257E+02 0.177E+03   0.296E+03 -.265E+02 -.190E+03   -.164E+02 0.731E+00 0.109E+02   -.467E-02 -.144E-02 0.352E-02
   -.295E+02 0.197E+02 0.102E+03   0.303E+02 -.188E+02 -.109E+03   -.733E+00 -.835E+00 0.601E+01   0.165E-02 0.123E-02 0.237E-02
   -.396E+02 -.892E+02 0.120E+03   0.392E+02 0.928E+02 -.126E+03   0.367E+00 -.318E+01 0.608E+01   0.430E-03 0.104E-02 -.306E-02
   0.146E+01 -.473E+02 0.173E+03   -.477E+00 0.488E+02 -.182E+03   -.876E+00 -.133E+01 0.847E+01   0.383E-02 -.756E-03 -.253E-02
   -.147E+02 0.332E+02 0.163E+03   0.167E+02 -.328E+02 -.171E+03   -.173E+01 -.305E+00 0.666E+01   -.102E-02 -.542E-03 0.389E-02
   0.124E+02 0.572E+00 0.102E+03   -.126E+02 -.190E+00 -.108E+03   0.175E+00 -.304E+00 0.525E+01   -.106E-02 -.265E-02 -.271E-02
   0.348E+02 -.203E+02 0.124E+03   -.371E+02 0.202E+02 -.132E+03   0.205E+01 0.113E+00 0.706E+01   0.151E-02 -.200E-02 0.621E-03
   0.384E+02 0.163E+02 0.105E+03   -.410E+02 -.159E+02 -.111E+03   0.223E+01 -.341E+00 0.563E+01   0.447E-02 0.239E-02 0.206E-02
   0.117E+01 0.528E+01 0.102E+03   -.162E+01 -.559E+01 -.108E+03   0.409E+00 0.246E+00 0.598E+01   -.114E-02 -.223E-04 0.307E-02
   -.164E+02 -.314E+02 0.158E+03   0.153E+02 0.325E+02 -.167E+03   0.897E+00 -.903E+00 0.764E+01   -.414E-02 -.101E-02 0.214E-02
   0.267E+00 0.320E+02 0.129E+03   -.224E+01 -.327E+02 -.136E+03   0.174E+01 0.630E+00 0.555E+01   -.351E-02 0.343E-02 0.341E-03
   -.905E+01 0.189E+01 0.115E+03   0.898E+01 -.198E+01 -.122E+03   0.633E-01 0.105E+00 0.679E+01   0.573E-03 -.393E-02 0.409E-02
   -.206E+02 -.997E+01 -.133E+03   0.221E+02 0.107E+02 0.148E+03   -.133E+01 -.606E+00 -.128E+02   -.746E-02 0.771E-03 0.640E-03
   0.446E+01 0.386E+01 -.724E+02   -.425E+01 -.308E+01 0.771E+02   -.180E+00 -.636E+00 -.414E+01   -.181E-02 0.247E-02 0.986E-03
   0.110E+02 0.430E+01 -.872E+02   -.110E+02 -.541E+01 0.934E+02   -.228E-01 0.968E+00 -.537E+01   0.284E-02 -.475E-02 0.276E-02
   0.220E+02 -.907E+01 -.912E+02   -.228E+02 0.952E+01 0.993E+02   0.690E+00 -.388E+00 -.702E+01   0.359E-02 0.289E-02 0.166E-02
   -.489E+01 0.589E+01 -.907E+02   0.538E+01 -.554E+01 0.973E+02   -.425E+00 -.295E+00 -.575E+01   -.356E-03 -.293E-03 0.176E-02
   -.634E+01 -.380E+01 -.988E+02   0.686E+01 0.378E+01 0.106E+03   -.473E+00 0.338E-01 -.648E+01   0.620E-02 -.181E-02 -.545E-03
   -.464E+00 -.155E+02 -.649E+02   0.501E+00 0.170E+02 0.699E+02   -.504E-01 -.134E+01 -.438E+01   0.667E-03 0.135E-02 0.510E-02
   -.474E+01 0.825E+01 -.102E+03   0.483E+01 -.852E+01 0.110E+03   -.913E-01 0.247E+00 -.659E+01   0.316E-02 0.339E-03 -.246E-02
   -.566E+01 -.176E+02 -.115E+03   0.545E+01 0.193E+02 0.124E+03   0.184E+00 -.144E+01 -.782E+01   -.338E-02 -.375E-02 0.298E-02
   0.454E+02 -.305E+01 -.170E+03   -.470E+02 0.220E+01 0.180E+03   0.140E+01 0.750E+00 -.836E+01   -.107E-02 -.277E-02 -.305E-02
   0.307E+02 0.157E+02 -.158E+03   -.318E+02 -.146E+02 0.167E+03   0.105E+01 -.925E+00 -.766E+01   -.507E-02 0.469E-02 -.138E-02
   0.187E+02 -.324E+02 -.125E+03   -.185E+02 0.347E+02 0.133E+03   -.169E+00 -.195E+01 -.709E+01   -.146E-02 -.831E-03 0.746E-03
   0.104E+01 -.126E+02 -.103E+03   -.156E+01 0.127E+02 0.109E+03   0.450E+00 -.104E+00 -.532E+01   0.227E-02 -.641E-02 -.133E-02
   0.110E+01 0.768E+01 -.112E+03   -.133E+01 -.746E+01 0.120E+03   0.197E+00 -.217E+00 -.667E+01   0.135E-02 0.822E-02 0.757E-03
   -.400E+01 -.736E-01 -.101E+03   0.431E+01 0.432E+00 0.108E+03   -.301E+00 -.327E+00 -.604E+01   0.238E-02 0.775E-03 0.931E-03
   -.333E+02 0.132E+02 -.163E+03   0.330E+02 -.151E+02 0.171E+03   0.288E+00 0.166E+01 -.675E+01   -.350E-02 -.396E-02 0.229E-02
   -.294E+02 -.217E+01 -.130E+03   0.299E+02 0.425E+01 0.137E+03   -.445E+00 -.184E+01 -.562E+01   -.767E-04 0.751E-02 0.112E-03
   -.144E+02 -.353E+02 -.105E+03   0.139E+02 0.376E+02 0.111E+03   0.354E+00 -.202E+01 -.558E+01   0.281E-02 0.343E-03 0.222E-03
   0.920E+01 0.221E+02 0.135E+03   -.100E+02 -.238E+02 -.150E+03   0.699E+00 0.150E+01 0.128E+02   -.322E-02 0.223E-02 0.365E-02
   0.178E+02 -.338E+01 0.671E+02   -.197E+02 0.379E+01 -.722E+02   0.163E+01 -.371E+00 0.445E+01   -.405E-02 0.332E-02 -.263E-03
   0.539E+01 -.187E+02 0.932E+02   -.549E+01 0.194E+02 -.101E+03   0.957E-01 -.563E+00 0.713E+01   0.183E-03 -.434E-03 -.442E-02
   -.404E+01 -.106E+02 0.896E+02   0.504E+01 0.105E+02 -.959E+02   -.866E+00 0.125E+00 0.551E+01   -.595E-03 -.398E-02 -.332E-02
   0.191E+02 0.833E+01 0.116E+03   -.210E+02 -.828E+01 -.125E+03   0.169E+01 -.443E-01 0.783E+01   -.710E-03 0.154E-03 0.109E-04
   0.228E+01 0.608E+01 0.994E+02   -.212E+01 -.647E+01 -.107E+03   -.129E+00 0.336E+00 0.653E+01   0.282E-02 0.295E-02 0.155E-02
   -.275E+01 -.654E+01 0.732E+02   0.182E+01 0.644E+01 -.780E+02   0.821E+00 0.969E-01 0.420E+01   0.680E-03 0.536E-03 0.253E-02
   -.615E+01 0.708E+01 0.101E+03   0.620E+01 -.727E+01 -.109E+03   -.730E-01 0.168E+00 0.647E+01   0.160E-02 0.234E-02 -.267E-03
   -.888E+01 0.701E+01 0.906E+02   0.890E+01 -.759E+01 -.972E+02   0.190E-01 0.513E+00 0.569E+01   0.388E-03 -.160E-02 0.305E-02
 -----------------------------------------------------------------------------------------------
   0.276E+02 -.265E+02 -.109E+01   0.437E-12 -.426E-13 0.355E-12   -.108E+02 0.108E+02 0.333E+00   0.800E-03 -.177E-02 0.767E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02378      5.49307      2.37283         0.005819     -0.024839     -0.010200
      0.01435      9.19848      2.42734        -0.017299      0.017129      0.004072
      4.02932      1.90174      2.34662        -0.022091     -0.018059     -0.003117
      3.79238      5.65635      2.39100        -0.008045      0.013790      0.012525
      3.80144      9.43847      2.38957        -0.023268     -0.018418     -0.003275
      7.73270      1.89137      2.40072        -0.017308      0.038096     -0.000442
      7.58902      5.65315      2.39171        -0.013123     -0.011593      0.003961
      7.58031      9.45058      2.38841         0.034381     -0.019396      0.021929
     11.27566      0.04230      9.31413         0.001853     -0.014443      0.033308
     11.29186      3.60166      0.06030         0.003978      0.030537      0.015983
     -0.00364      7.47015     -0.01511         0.010878     -0.035470      0.008493
      3.77476     -0.00031     -0.01101         0.007175      0.004737      0.007667
      3.76166      3.77665      9.55868         0.001236      0.025620     -0.027226
      3.80335      7.55428      0.00729        -0.044154     -0.015452     -0.019715
      7.52906      0.01130      0.00268        -0.014526     -0.003469     -0.000670
      7.55475      3.77426     -0.00368         0.015086      0.010028     -0.028972
      7.56705      7.55823      0.01567        -0.018819     -0.026507     -0.027720
      1.95000     11.26190      7.17679         0.054735      0.020599     -0.014750
      1.83144      3.87806      7.25213         0.007904      0.005597     -0.004850
      1.90557      7.56320      7.21425        -0.004249     -0.053266      0.003479
      5.65489      0.01090      7.14099        -0.004824     -0.008294     -0.025182
      5.64658      3.80160      7.19175         0.018587     -0.002635     -0.036849
      5.68398      7.55513      7.18116        -0.013058      0.000518     -0.008485
      9.33762      0.06221      7.10746         0.017618      0.011969     -0.011462
      9.43076      3.78338      7.17995         0.016230      0.003847     -0.007150
      9.43433      7.57047      7.16483        -0.012285     -0.033057      0.034486
      1.86415      1.94018      5.04230         0.029680      0.006859      0.019431
      1.90958      5.68661      4.77208         0.008583      0.012383      0.038513
      1.91409      9.43969      4.78262        -0.015150     -0.009728     -0.003955
      5.77209      1.91606      4.78889        -0.024587      0.010889      0.040963
      5.68613      5.66911      4.76683        -0.007348      0.000295      0.016466
      5.68325      9.43215      4.77042         0.008487      0.026208      0.036604
      9.63366      1.92200      4.71459        -0.006137      0.025766     -0.008169
      9.47216      5.65761      4.78639        -0.001887     -0.014256      0.013630
      9.46035      9.45505      4.80123        -0.013348      0.012219     -0.033584
     11.28114      1.80325      0.08481         0.017459     -0.043306      0.032270
     -0.00526      5.71262      0.35338         0.000561     -0.012055      0.038640
     -0.00831      9.65545      0.64499         0.003540     -0.004235     -0.029356
      3.78852      1.88998      0.36358         0.011209     -0.000355      0.003379
      3.79073      5.67459      0.41540         0.004296     -0.003885      0.011513
      3.82457      9.44500      0.41656        -0.007093      0.008077      0.018555
      7.60059      1.89151      0.40522        -0.005148      0.003830      0.003827
      7.56837      5.67890      0.41749         0.002146     -0.025042     -0.024962
      7.53836      9.44658      0.41602        -0.007946     -0.007801     -0.013828
      0.52235      0.52963      2.28304        -0.105015     -0.072704      0.005594
      0.06131      3.78472      1.89741         0.001286      0.031369     -0.002412
      0.01092      7.49762      2.00182         0.002621     -0.010764     -0.006283
      3.74092      0.02447      1.96436         0.015952     -0.000896     -0.011908
      3.71835      3.76012      1.97591         0.026767      0.006413     -0.024147
      3.77213      7.56041      1.98974        -0.000057      0.007436     -0.011417
      7.55126      0.00782      1.96668         0.024932      0.007358     -0.016568
      7.58264      3.77987      1.98094         0.009852     -0.001117     -0.011069
      7.58708      7.56394      1.99539        -0.003608      0.009046     -0.014305
      0.11061      1.92654      4.66577        -0.008553      0.003778     -0.028918
      0.02403      5.61468      4.37181        -0.009875      0.020114      0.014059
      0.02245      9.42958      4.41068        -0.009223      0.003505      0.017334
      3.55234      1.91252      4.11826         0.033088     -0.003352      0.010558
      3.79179      5.69458      4.36378        -0.003182     -0.006627     -0.001065
      3.78913      9.40353      4.35965         0.022253     -0.001923     -0.007022
      7.52184      1.91501      4.42857         0.052647     -0.007246     -0.015370
      7.56069      5.66083      4.36854        -0.002921      0.005520      0.000704
      7.56236      9.43078      4.36219        -0.036176      0.010054      0.003409
      1.35124      1.38558      2.43851         0.091673      0.087030      0.033855
      1.90782      5.66660      2.81225         0.009443     -0.012671     -0.010441
      1.88860      9.48022      2.81110         0.002616      0.010994     -0.004275
      5.73029      1.90453      2.78402         0.022241     -0.020074     -0.018993
      5.67398      5.64463      2.78825        -0.000618      0.021186      0.010286
      5.67397      9.47045      2.78917        -0.007609     -0.011435      0.009292
      9.43854      1.83900      2.87784         0.001311     -0.006293      0.000935
      9.45651      5.64332      2.79955        -0.020887      0.003655     -0.001560
      9.47393      9.52112      2.80221         0.004524     -0.030587      0.004769
      1.95329     -0.01022      5.22874        -0.025319     -0.011564      0.012209
      1.95657      3.82590      5.26736        -0.019518      0.029172     -0.014449
      1.89785      7.55256      5.20936        -0.005538      0.031685      0.013778
      5.60233      0.01704      5.16486         0.006072     -0.015001      0.039238
      5.59808      3.78386      5.18262         0.002058      0.005735      0.011745
      5.66976      7.55516      5.19296         0.015384     -0.028188      0.004428
      9.43246      0.01992      5.17138         0.012998      0.023672      0.000082
      9.43237      3.78656      5.19592         0.004212     -0.018352     -0.015904
      9.45892      7.55282      5.18427        -0.003190      0.024243     -0.010851
      1.94835      1.89663      6.87245        -0.010339      0.011033     -0.026451
      1.88772      5.70528      6.81202        -0.001041      0.044330     -0.008271
      1.92626      9.42161      6.77977        -0.009579      0.002053     -0.002405
      5.64453      1.90314      6.74526        -0.009266      0.004690      0.002432
      5.68897      5.67059      6.75950        -0.000969      0.011207     -0.006014
      5.69242      9.43993      6.74743        -0.014263      0.012190      0.004603
      9.43576      1.90180      6.80319        -0.018395     -0.038891     -0.012145
      9.44446      5.68090      6.76253        -0.012632      0.015095     -0.011949
      9.40228      9.43983      6.74376         0.002910      0.019435     -0.017727
      1.90578     -0.04441      9.12825         0.011781      0.010322      0.000048
      1.87738      3.79798      9.18905         0.018474     -0.021926      0.004994
      1.89563      7.62734      9.18471        -0.006347      0.001334     -0.006856
      5.66518      0.01672      9.14206        -0.005298      0.007072      0.000429
      5.66825      3.78655      9.17780        -0.013316     -0.019251     -0.014066
      5.68105      7.56767      9.17331        -0.035545     -0.018691     -0.048976
      9.38914     11.27469      9.09487         0.015852      0.007129     -0.022414
      9.43048      3.80451      9.15841         0.006151     -0.014830      0.030925
      9.45057      7.62938      9.17432        -0.044067      0.013598      0.000327
     -0.00208     11.26289      7.48887        -0.002481      0.007279     -0.008918
     -0.00173      3.80188      7.55317        -0.001471     -0.020090      0.009884
      0.00609      7.57576      7.60918         0.000714      0.016289      0.006710
      3.79542     11.29593      7.57294         0.005278      0.001355      0.014199
      3.78137      3.82007      7.61567         0.012896     -0.007978      0.034691
      3.79536      7.54452      7.60865         0.009515     -0.004447      0.007615
      7.51341      0.02534      7.54323         0.013583     -0.000002      0.018199
      7.53917      3.78128      7.59469        -0.027626     -0.002487      0.016524
      7.55994      7.53967      7.60350         0.035092     -0.002421     -0.006480
 -----------------------------------------------------------------------------------
    total drift:                                0.014943      0.030255     -0.121389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27551841 eV

  energy  without entropy=    -1176.27551841  energy(sigma->0) =    -1176.27551841
 
 d Force = 0.2087376E-02[ 0.910E-03, 0.326E-02]  d Energy = 0.2105534E-02-0.182E-04
 d Force =-0.1107939E+01[-0.112E+01,-0.110E+01]  d Ewald  =-0.1107945E+01 0.611E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7838: real time    2.7987


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.002106  1 .order   -0.002087   -0.003265   -0.000910
  (g-gl).g = 0.399E-02      g.g   = 0.434E-02  gl.gl    = 0.572E-02
 g(Force)  = 0.434E-02   g(Stress)= 0.000E+00 ortho     = 0.731E-04
 gamma     =   0.69740
 trial     =   0.74354
 opt step  =   1.03081  (harmonic =   1.03081) maximal distance =0.00315486
 next E    = -1176.275676   (d E  =  -0.00226)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0492
    FEWALD:  cpu time    0.0028: real time    0.0028

 real space projection operators:
  total allocation   :      26268.80 KBytes
  max/ min on nodes  :       2200.56       2181.50

    ORTHCH:  cpu time    0.3432: real time    0.3433
     LOOP+:  cpu time  498.5682: real time  505.6980


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3161: real time    0.3167
    SETDIJ:  cpu time    2.4308: real time    2.4323
     EDDAV:  cpu time   58.8159: real time   59.6701
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1201: real time    0.1205
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.6855: real time   62.5420

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1557782E-02  (-0.8661053E-02)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9828627 magnetization       0.0004092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.87624744
  -Hartree energ DENC   =    -26080.74166774
  -exchange      EXHF   =      2658.01153014
  -V(xc)+E(xc)   XCENC  =      3214.41649750
  PAW double counting   =    104471.19747400  -103510.75950862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.33916182
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27396109 eV

  energy without entropy =    -1176.27396109  energy(sigma->0) =    -1176.27396109
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3200
    SETDIJ:  cpu time    2.4601: real time    2.4635
     EDDAV:  cpu time   58.8873: real time   59.7206
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1193
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7865: real time   62.6258

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1629301E-02  (-0.7932107E-03)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9830711 magnetization       0.0004049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.87624744
  -Hartree energ DENC   =    -26080.75382877
  -exchange      EXHF   =      2658.02177251
  -V(xc)+E(xc)   XCENC  =      3214.41827067
  PAW double counting   =    104471.18517548  -103510.75250279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.33535292
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27559039 eV

  energy without entropy =    -1176.27559039  energy(sigma->0) =    -1176.27559039
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3187
    SETDIJ:  cpu time    2.4287: real time    2.4389
     EDDAV:  cpu time   57.8562: real time   58.9903
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1180: real time    0.1199
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.7211: real time   61.8703

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1015041E-03  (-0.7171599E-04)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9831415 magnetization       0.0004010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.87624744
  -Hartree energ DENC   =    -26080.76679570
  -exchange      EXHF   =      2658.02146833
  -V(xc)+E(xc)   XCENC  =      3214.41931427
  PAW double counting   =    104470.92042189  -103510.49218324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.31879287
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27569189 eV

  energy without entropy =    -1176.27569189  energy(sigma->0) =    -1176.27569189
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3213
    SETDIJ:  cpu time    2.4073: real time    2.4344
     EDDAV:  cpu time   57.2567: real time   58.0027
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.9812: real time   60.7593

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.5343914E-05  (-0.4349548E-05)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9831415 magnetization       0.0004010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.87624744
  -Hartree energ DENC   =    -26080.76653196
  -exchange      EXHF   =      2658.01893643
  -V(xc)+E(xc)   XCENC  =      3214.41931397
  PAW double counting   =    104470.76521603  -103510.33995391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.31354255
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27568655 eV

  energy without entropy =    -1176.27568655  energy(sigma->0) =    -1176.27568655
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0913       2 -72.0679       3 -72.0689       4 -72.4804       5 -72.5224
       6 -72.1005       7 -72.4322       8 -72.4816       9 -72.0428      10 -72.0374
      11 -72.4113      12 -72.4993      13 -72.4330      14 -72.4921      15 -72.4659
      16 -72.4140      17 -72.4587      18 -72.4700      19 -72.3379      20 -72.4693
      21 -72.4750      22 -72.4665      23 -72.5212      24 -72.3658      25 -72.3657
      26 -72.4693      27 -72.0079      28 -72.4469      29 -72.4917      30 -72.3970
      31 -72.4558      32 -72.4997      33 -72.0622      34 -72.4097      35 -72.4348
      36 -63.8597      37 -64.0904      38 -64.1350      39 -64.1395      40 -64.1575
      41 -64.1858      42 -64.0934      43 -64.1074      44 -64.1292      45 -68.9337
      46 -63.8840      47 -64.6525      48 -64.1923      49 -64.1539      50 -64.1694
      51 -64.1480      52 -64.0912      53 -64.1241      54 -63.8824      55 -64.0827
      56 -64.1381      57 -64.1345      58 -64.1127      59 -64.1910      60 -64.1370
      61 -64.1041      62 -64.1673      63 -68.9362      64 -64.1338      65 -64.1967
      66 -64.6730      67 -64.1207      68 -64.1875      69 -63.8954      70 -64.0995
      71 -64.1426      72 -64.1931      73 -64.1355      74 -64.1222      75 -64.1580
      76 -64.1416      77 -64.1552      78 -64.1245      79 -64.0299      80 -64.0907
      81 -64.4102      82 -64.2254      83 -64.3246      84 -64.1907      85 -64.1616
      86 -64.1829      87 -63.9784      88 -64.0564      89 -64.1073      90 -64.2043
      91 -64.1129      92 -64.1600      93 -64.1384      94 -64.0905      95 -64.1499
      96 -64.1635      97 -64.0261      98 -64.1493      99 -64.4456     100 -63.9727
     101 -64.1974     102 -64.3196     103 -64.0903     104 -64.1790     105 -64.2636
     106 -64.0597     107 -64.1682
 
 
 
 E-fermi :   2.3999     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3999478972

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4929      1.00000
      2     -58.4825      1.00000
      3     -58.4699      1.00000
      4     -58.4652      1.00000
      5     -58.4611      1.00000
      6     -58.4552      1.00000
      7     -58.4465      1.00000
      8     -58.4462      1.00000
      9     -58.4424      1.00000
     10     -58.4411      1.00000
     11     -58.4355      1.00000
     12     -58.4325      1.00000
     13     -58.4304      1.00000
     14     -58.4228      1.00000
     15     -58.4167      1.00000
     16     -58.4134      1.00000
     17     -58.4059      1.00000
     18     -58.3979      1.00000
     19     -58.3952      1.00000
     20     -58.3934      1.00000
     21     -58.3906      1.00000
     22     -58.3824      1.00000
     23     -58.3715      1.00000
     24     -58.3674      1.00000
     25     -58.3431      1.00000
     26     -58.3212      1.00000
     27     -58.3161      1.00000
     28     -58.1190      1.00000
     29     -58.1185      1.00000
     30     -58.0996      1.00000
     31     -58.0906      1.00000
     32     -58.0798      1.00000
     33     -58.0492      1.00000
     34     -58.0446      1.00000
     35     -58.0199      1.00000
     36     -33.3153      1.00000
     37     -33.2912      1.00000
     38     -33.2780      1.00000
     39     -33.2617      1.00000
     40     -33.2579      1.00000
     41     -33.2541      1.00000
     42     -33.2356      1.00000
     43     -33.2293      1.00000
     44     -33.2109      1.00000
     45     -33.2088      1.00000
     46     -33.2047      1.00000
     47     -33.2026      1.00000
     48     -33.2015      1.00000
     49     -33.1920      1.00000
     50     -33.1846      1.00000
     51     -33.1724      1.00000
     52     -33.1666      1.00000
     53     -33.1595      1.00000
     54     -33.1512      1.00000
     55     -33.1417      1.00000
     56     -33.1334      1.00000
     57     -33.1236      1.00000
     58     -33.1194      1.00000
     59     -33.1162      1.00000
     60     -33.1145      1.00000
     61     -33.1093      1.00000
     62     -33.0987      1.00000
     63     -33.0921      1.00000
     64     -33.0899      1.00000
     65     -33.0855      1.00000
     66     -33.0827      1.00000
     67     -33.0710      1.00000
     68     -33.0706      1.00000
     69     -33.0694      1.00000
     70     -33.0647      1.00000
     71     -33.0634      1.00000
     72     -33.0522      1.00000
     73     -33.0503      1.00000
     74     -33.0479      1.00000
     75     -33.0452      1.00000
     76     -33.0403      1.00000
     77     -33.0382      1.00000
     78     -33.0341      1.00000
     79     -33.0293      1.00000
     80     -33.0288      1.00000
     81     -33.0227      1.00000
     82     -33.0220      1.00000
     83     -33.0146      1.00000
     84     -33.0136      1.00000
     85     -33.0056      1.00000
     86     -33.0000      1.00000
     87     -32.9973      1.00000
     88     -32.9934      1.00000
     89     -32.9885      1.00000
     90     -32.9867      1.00000
     91     -32.9766      1.00000
     92     -32.9725      1.00000
     93     -32.9678      1.00000
     94     -32.9601      1.00000
     95     -32.9571      1.00000
     96     -32.9500      1.00000
     97     -32.9480      1.00000
     98     -32.9450      1.00000
     99     -32.9418      1.00000
    100     -32.9366      1.00000
    101     -32.9291      1.00000
    102     -32.9229      1.00000
    103     -32.9161      1.00000
    104     -32.9126      1.00000
    105     -32.9119      1.00000
    106     -32.9042      1.00000
    107     -32.9027      1.00000
    108     -32.8965      1.00000
    109     -32.8891      1.00000
    110     -32.8859      1.00000
    111     -32.8817      1.00000
    112     -32.8800      1.00000
    113     -32.8772      1.00000
    114     -32.8685      1.00000
    115     -32.8619      1.00000
    116     -32.8604      1.00000
    117     -32.8543      1.00000
    118     -32.8490      1.00000
    119     -32.8422      1.00000
    120     -32.8185      1.00000
    121     -32.7949      1.00000
    122     -32.7688      1.00000
    123     -32.7672      1.00000
    124     -32.7632      1.00000
    125     -32.7178      1.00000
    126     -32.7118      1.00000
    127     -32.7034      1.00000
    128     -32.6958      1.00000
    129     -32.6933      1.00000
    130     -32.6783      1.00000
    131     -32.6753      1.00000
    132     -32.6743      1.00000
    133     -32.6712      1.00000
    134     -32.6569      1.00000
    135     -32.6400      1.00000
    136     -32.6293      1.00000
    137     -32.6219      1.00000
    138     -32.5967      1.00000
    139     -32.5770      1.00000
    140     -32.5579      1.00000
    141     -26.6608      1.00000
    142     -17.1673      1.00000
    143     -16.8066      1.00000
    144     -16.8004      1.00000
    145     -16.7686      1.00000
    146     -16.7022      1.00000
    147     -16.5809      1.00000
    148     -16.5704      1.00000
    149     -16.5233      1.00000
    150     -16.5018      1.00000
    151     -16.4645      1.00000
    152     -16.4260      1.00000
    153     -16.2804      1.00000
    154     -16.2360      1.00000
    155     -16.2201      1.00000
    156     -16.1217      1.00000
    157     -16.1004      1.00000
    158     -16.0507      1.00000
    159     -15.9779      1.00000
    160     -15.9694      1.00000
    161     -15.9630      1.00000
    162     -15.9531      1.00000
    163     -15.9494      1.00000
    164     -15.9435      1.00000
    165     -15.9089      1.00000
    166     -15.9084      1.00000
    167     -15.8971      1.00000
    168     -15.8835      1.00000
    169     -15.8743      1.00000
    170     -15.8663      1.00000
    171     -15.8520      1.00000
    172     -15.8478      1.00000
    173     -15.8421      1.00000
    174     -15.8276      1.00000
    175     -15.8149      1.00000
    176     -15.8068      1.00000
    177     -15.7824      1.00000
    178     -15.7544      1.00000
    179     -15.6990      1.00000
    180     -15.6679      1.00000
    181     -15.6586      1.00000
    182     -15.6454      1.00000
    183     -15.6410      1.00000
    184     -15.6326      1.00000
    185     -15.6286      1.00000
    186     -15.6048      1.00000
    187     -15.5780      1.00000
    188     -15.5614      1.00000
    189     -15.5564      1.00000
    190     -15.5415      1.00000
    191     -15.5296      1.00000
    192     -15.5254      1.00000
    193     -15.5144      1.00000
    194     -15.4979      1.00000
    195     -15.4811      1.00000
    196     -15.4770      1.00000
    197     -15.4658      1.00000
    198     -15.4609      1.00000
    199     -15.4484      1.00000
    200     -15.4381      1.00000
    201     -15.4283      1.00000
    202     -15.4109      1.00000
    203     -15.4036      1.00000
    204     -15.3726      1.00000
    205     -15.3476      1.00000
    206     -15.3352      1.00000
    207     -15.3049      1.00000
    208     -15.1645      1.00000
    209     -15.1085      1.00000
    210     -15.0766      1.00000
    211     -15.0408      1.00000
    212     -13.2732      1.00000
    213      -6.5040      1.00000
    214      -6.1261      1.00000
    215      -4.3447      1.00000
    216      -3.0500      1.00000
    217      -3.0191      1.00000
    218      -3.0093      1.00000
    219      -2.9820      1.00000
    220      -2.9756      1.00000
    221      -2.9662      1.00000
    222      -2.9612      1.00000
    223      -2.9494      1.00000
    224      -2.9229      1.00000
    225      -2.9061      1.00000
    226      -2.9016      1.00000
    227      -2.8904      1.00000
    228      -2.8485      1.00000
    229      -2.8471      1.00000
    230      -2.8435      1.00000
    231      -2.8031      1.00000
    232      -2.7684      1.00000
    233      -2.7465      1.00000
    234      -2.7302      1.00000
    235      -2.6410      1.00000
    236      -2.5118      1.00000
    237      -2.4973      1.00000
    238      -2.4260      1.00000
    239      -2.3718      1.00000
    240      -2.3683      1.00000
    241      -2.3253      1.00000
    242      -2.3171      1.00000
    243      -2.2621      1.00000
    244      -2.1701      1.00000
    245      -2.1480      1.00000
    246      -2.1348      1.00000
    247      -2.0914      1.00000
    248      -1.9828      1.00000
    249      -1.9824      1.00000
    250      -1.9721      1.00000
    251      -1.9335      1.00000
    252      -1.9264      1.00000
    253      -1.9229      1.00000
    254      -1.9119      1.00000
    255      -1.9049      1.00000
    256      -1.9028      1.00000
    257      -1.8845      1.00000
    258      -1.8802      1.00000
    259      -1.8657      1.00000
    260      -1.8575      1.00000
    261      -1.8312      1.00000
    262      -1.8132      1.00000
    263      -1.7852      1.00000
    264      -1.7783      1.00000
    265      -1.7624      1.00000
    266      -1.7417      1.00000
    267      -1.7197      1.00000
    268      -1.7142      1.00000
    269      -1.7023      1.00000
    270      -1.6631      1.00000
    271      -1.6509      1.00000
    272      -1.6437      1.00000
    273      -1.6394      1.00000
    274      -1.6073      1.00000
    275      -1.5989      1.00000
    276      -1.5747      1.00000
    277      -1.5655      1.00000
    278      -1.4614      1.00000
    279      -1.4422      1.00000
    280      -1.4231      1.00000
    281      -1.4085      1.00000
    282      -1.3647      1.00000
    283      -1.3564      1.00000
    284      -1.3203      1.00000
    285      -1.2994      1.00000
    286      -1.2928      1.00000
    287      -1.2654      1.00000
    288      -1.2591      1.00000
    289      -1.2368      1.00000
    290      -1.2282      1.00000
    291      -1.2178      1.00000
    292      -1.2107      1.00000
    293      -1.1865      1.00000
    294      -1.1717      1.00000
    295      -1.1572      1.00000
    296      -1.1495      1.00000
    297      -1.1296      1.00000
    298      -1.1281      1.00000
    299      -1.1137      1.00000
    300      -1.0985      1.00000
    301      -1.0849      1.00000
    302      -1.0777      1.00000
    303      -1.0625      1.00000
    304      -1.0520      1.00000
    305      -1.0382      1.00000
    306      -1.0223      1.00000
    307      -1.0153      1.00000
    308      -0.9931      1.00000
    309      -0.9759      1.00000
    310      -0.9595      1.00000
    311      -0.9526      1.00000
    312      -0.9487      1.00000
    313      -0.9448      1.00000
    314      -0.9150      1.00000
    315      -0.9023      1.00000
    316      -0.8965      1.00000
    317      -0.8421      1.00000
    318      -0.8168      1.00000
    319      -0.7980      1.00000
    320      -0.7541      1.00000
    321      -0.7107      1.00000
    322      -0.7087      1.00000
    323      -0.6282      1.00000
    324      -0.5944      1.00000
    325      -0.5522      1.00000
    326      -0.5276      1.00000
    327      -0.4898      1.00000
    328      -0.3407      1.00000
    329      -0.2875      1.00000
    330      -0.2357      1.00000
    331      -0.2197      1.00000
    332      -0.2044      1.00000
    333      -0.1676      1.00000
    334      -0.1373      1.00000
    335      -0.1244      1.00000
    336      -0.1029      1.00000
    337      -0.0987      1.00000
    338      -0.0839      1.00000
    339      -0.0748      1.00000
    340      -0.0483      1.00000
    341      -0.0404      1.00000
    342      -0.0361      1.00000
    343      -0.0206      1.00000
    344      -0.0156      1.00000
    345       0.0579      1.00000
    346       0.0724      1.00000
    347       0.1149      1.00000
    348       0.1378      1.00000
    349       0.1673      1.00000
    350       0.2890      1.00000
    351       0.3325      1.00000
    352       0.3551      1.00000
    353       0.3794      1.00000
    354       0.4005      1.00000
    355       0.4109      1.00000
    356       0.4505      1.00000
    357       0.4607      1.00000
    358       0.4856      1.00000
    359       0.4917      1.00000
    360       0.5327      1.00000
    361       0.5516      1.00000
    362       0.5594      1.00000
    363       0.5946      1.00000
    364       0.6265      1.00000
    365       0.6542      1.00000
    366       0.6634      1.00000
    367       0.6885      1.00000
    368       0.7159      1.00000
    369       0.7292      1.00000
    370       0.7485      1.00000
    371       0.7809      1.00000
    372       0.8009      1.00000
    373       0.8311      1.00000
    374       0.8437      1.00000
    375       0.9305      1.00000
    376       0.9344      1.00000
    377       1.0043      1.00000
    378       1.0343      1.00000
    379       1.0680      1.00000
    380       1.0789      1.00000
    381       1.0857      1.00000
    382       1.1353      1.00000
    383       1.1626      1.00000
    384       1.1813      1.00000
    385       1.1937      1.00000
    386       1.2176      1.00000
    387       1.2434      1.00000
    388       1.2631      1.00000
    389       1.2974      1.00000
    390       1.2980      1.00000
    391       1.3100      1.00000
    392       1.3245      1.00000
    393       1.3662      1.00000
    394       1.3712      1.00000
    395       1.3715      1.00000
    396       1.3877      1.00000
    397       1.3941      1.00000
    398       1.3975      1.00000
    399       1.4157      1.00000
    400       1.4215      1.00000
    401       1.4356      1.00000
    402       1.4428      1.00000
    403       1.4499      1.00000
    404       1.4859      1.00000
    405       1.5118      1.00000
    406       1.5471      1.00000
    407       1.5616      1.00000
    408       1.5899      1.00000
    409       1.6186      1.00000
    410       1.6457      1.00000
    411       1.6607      1.00000
    412       1.6826      1.00000
    413       1.7790      1.00000
    414       1.8635      1.00000
    415       1.9054      1.00000
    416       1.9377      1.00000
    417       1.9614      1.00000
    418       1.9752      1.00000
    419       1.9833      1.00000
    420       1.9898      1.00000
    421       2.0077      1.00000
    422       2.0259      1.00000
    423       2.0838      1.00000
    424       2.1297      1.00000
    425       2.1383      1.00000
    426       2.1561      1.00000
    427       5.0320      0.00000
    428       6.0226      0.00000
    429       6.3589      0.00000
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    440       7.0596      0.00000
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    500       7.9935      0.00000
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    566      10.1990      0.00000
    567      10.2133      0.00000
    568      10.2318      0.00000
 Fermi energy:         2.3999478972

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4930      1.00000
      2     -58.4825      1.00000
      3     -58.4697      1.00000
      4     -58.4653      1.00000
      5     -58.4611      1.00000
      6     -58.4552      1.00000
      7     -58.4466      1.00000
      8     -58.4462      1.00000
      9     -58.4424      1.00000
     10     -58.4410      1.00000
     11     -58.4355      1.00000
     12     -58.4326      1.00000
     13     -58.4304      1.00000
     14     -58.4228      1.00000
     15     -58.4167      1.00000
     16     -58.4134      1.00000
     17     -58.4059      1.00000
     18     -58.3979      1.00000
     19     -58.3952      1.00000
     20     -58.3934      1.00000
     21     -58.3912      1.00000
     22     -58.3818      1.00000
     23     -58.3716      1.00000
     24     -58.3674      1.00000
     25     -58.3430      1.00000
     26     -58.3212      1.00000
     27     -58.3162      1.00000
     28     -58.1199      1.00000
     29     -58.1178      1.00000
     30     -58.1008      1.00000
     31     -58.0891      1.00000
     32     -58.0810      1.00000
     33     -58.0478      1.00000
     34     -58.0427      1.00000
     35     -58.0222      1.00000
     36     -33.3153      1.00000
     37     -33.2912      1.00000
     38     -33.2780      1.00000
     39     -33.2617      1.00000
     40     -33.2579      1.00000
     41     -33.2541      1.00000
     42     -33.2357      1.00000
     43     -33.2293      1.00000
     44     -33.2109      1.00000
     45     -33.2088      1.00000
     46     -33.2047      1.00000
     47     -33.2026      1.00000
     48     -33.2015      1.00000
     49     -33.1920      1.00000
     50     -33.1846      1.00000
     51     -33.1724      1.00000
     52     -33.1666      1.00000
     53     -33.1595      1.00000
     54     -33.1512      1.00000
     55     -33.1418      1.00000
     56     -33.1334      1.00000
     57     -33.1236      1.00000
     58     -33.1194      1.00000
     59     -33.1162      1.00000
     60     -33.1145      1.00000
     61     -33.1093      1.00000
     62     -33.0987      1.00000
     63     -33.0921      1.00000
     64     -33.0899      1.00000
     65     -33.0855      1.00000
     66     -33.0827      1.00000
     67     -33.0710      1.00000
     68     -33.0706      1.00000
     69     -33.0694      1.00000
     70     -33.0647      1.00000
     71     -33.0634      1.00000
     72     -33.0522      1.00000
     73     -33.0504      1.00000
     74     -33.0479      1.00000
     75     -33.0453      1.00000
     76     -33.0403      1.00000
     77     -33.0382      1.00000
     78     -33.0341      1.00000
     79     -33.0293      1.00000
     80     -33.0287      1.00000
     81     -33.0227      1.00000
     82     -33.0221      1.00000
     83     -33.0146      1.00000
     84     -33.0136      1.00000
     85     -33.0056      1.00000
     86     -33.0000      1.00000
     87     -32.9974      1.00000
     88     -32.9933      1.00000
     89     -32.9886      1.00000
     90     -32.9867      1.00000
     91     -32.9766      1.00000
     92     -32.9725      1.00000
     93     -32.9678      1.00000
     94     -32.9601      1.00000
     95     -32.9571      1.00000
     96     -32.9500      1.00000
     97     -32.9481      1.00000
     98     -32.9450      1.00000
     99     -32.9418      1.00000
    100     -32.9366      1.00000
    101     -32.9291      1.00000
    102     -32.9229      1.00000
    103     -32.9162      1.00000
    104     -32.9125      1.00000
    105     -32.9118      1.00000
    106     -32.9043      1.00000
    107     -32.9026      1.00000
    108     -32.8965      1.00000
    109     -32.8891      1.00000
    110     -32.8860      1.00000
    111     -32.8820      1.00000
    112     -32.8797      1.00000
    113     -32.8771      1.00000
    114     -32.8692      1.00000
    115     -32.8618      1.00000
    116     -32.8597      1.00000
    117     -32.8543      1.00000
    118     -32.8489      1.00000
    119     -32.8422      1.00000
    120     -32.8185      1.00000
    121     -32.7958      1.00000
    122     -32.7691      1.00000
    123     -32.7670      1.00000
    124     -32.7625      1.00000
    125     -32.7174      1.00000
    126     -32.7122      1.00000
    127     -32.7040      1.00000
    128     -32.6963      1.00000
    129     -32.6925      1.00000
    130     -32.6786      1.00000
    131     -32.6750      1.00000
    132     -32.6742      1.00000
    133     -32.6712      1.00000
    134     -32.6566      1.00000
    135     -32.6387      1.00000
    136     -32.6307      1.00000
    137     -32.6213      1.00000
    138     -32.5976      1.00000
    139     -32.5761      1.00000
    140     -32.5591      1.00000
    141     -26.6608      1.00000
    142     -17.1672      1.00000
    143     -16.8066      1.00000
    144     -16.8003      1.00000
    145     -16.7687      1.00000
    146     -16.7020      1.00000
    147     -16.5801      1.00000
    148     -16.5708      1.00000
    149     -16.5233      1.00000
    150     -16.5019      1.00000
    151     -16.4645      1.00000
    152     -16.4257      1.00000
    153     -16.2803      1.00000
    154     -16.2360      1.00000
    155     -16.2201      1.00000
    156     -16.1216      1.00000
    157     -16.1005      1.00000
    158     -16.0508      1.00000
    159     -15.9772      1.00000
    160     -15.9696      1.00000
    161     -15.9626      1.00000
    162     -15.9521      1.00000
    163     -15.9504      1.00000
    164     -15.9438      1.00000
    165     -15.9088      1.00000
    166     -15.9084      1.00000
    167     -15.8972      1.00000
    168     -15.8833      1.00000
    169     -15.8741      1.00000
    170     -15.8667      1.00000
    171     -15.8519      1.00000
    172     -15.8477      1.00000
    173     -15.8422      1.00000
    174     -15.8277      1.00000
    175     -15.8153      1.00000
    176     -15.8062      1.00000
    177     -15.7823      1.00000
    178     -15.7543      1.00000
    179     -15.6992      1.00000
    180     -15.6678      1.00000
    181     -15.6583      1.00000
    182     -15.6452      1.00000
    183     -15.6407      1.00000
    184     -15.6327      1.00000
    185     -15.6287      1.00000
    186     -15.6050      1.00000
    187     -15.5781      1.00000
    188     -15.5607      1.00000
    189     -15.5565      1.00000
    190     -15.5411      1.00000
    191     -15.5301      1.00000
    192     -15.5254      1.00000
    193     -15.5144      1.00000
    194     -15.4976      1.00000
    195     -15.4811      1.00000
    196     -15.4771      1.00000
    197     -15.4658      1.00000
    198     -15.4605      1.00000
    199     -15.4480      1.00000
    200     -15.4381      1.00000
    201     -15.4282      1.00000
    202     -15.4110      1.00000
    203     -15.4042      1.00000
    204     -15.3726      1.00000
    205     -15.3476      1.00000
    206     -15.3351      1.00000
    207     -15.3048      1.00000
    208     -15.1673      1.00000
    209     -15.1120      1.00000
    210     -15.0741      1.00000
    211     -15.0365      1.00000
    212     -13.2734      1.00000
    213      -6.5130      1.00000
    214      -6.1275      1.00000
    215      -4.3339      1.00000
    216      -3.0508      1.00000
    217      -3.0194      1.00000
    218      -3.0094      1.00000
    219      -2.9819      1.00000
    220      -2.9755      1.00000
    221      -2.9656      1.00000
    222      -2.9616      1.00000
    223      -2.9495      1.00000
    224      -2.9229      1.00000
    225      -2.9060      1.00000
    226      -2.9017      1.00000
    227      -2.8903      1.00000
    228      -2.8489      1.00000
    229      -2.8466      1.00000
    230      -2.8434      1.00000
    231      -2.8031      1.00000
    232      -2.7684      1.00000
    233      -2.7469      1.00000
    234      -2.7300      1.00000
    235      -2.6410      1.00000
    236      -2.5127      1.00000
    237      -2.4968      1.00000
    238      -2.4258      1.00000
    239      -2.3724      1.00000
    240      -2.3675      1.00000
    241      -2.3248      1.00000
    242      -2.3175      1.00000
    243      -2.2616      1.00000
    244      -2.1715      1.00000
    245      -2.1472      1.00000
    246      -2.1335      1.00000
    247      -2.0918      1.00000
    248      -1.9833      1.00000
    249      -1.9807      1.00000
    250      -1.9726      1.00000
    251      -1.9333      1.00000
    252      -1.9261      1.00000
    253      -1.9231      1.00000
    254      -1.9102      1.00000
    255      -1.9058      1.00000
    256      -1.9014      1.00000
    257      -1.8851      1.00000
    258      -1.8804      1.00000
    259      -1.8657      1.00000
    260      -1.8574      1.00000
    261      -1.8311      1.00000
    262      -1.8130      1.00000
    263      -1.7854      1.00000
    264      -1.7779      1.00000
    265      -1.7623      1.00000
    266      -1.7416      1.00000
    267      -1.7197      1.00000
    268      -1.7141      1.00000
    269      -1.7027      1.00000
    270      -1.6641      1.00000
    271      -1.6504      1.00000
    272      -1.6423      1.00000
    273      -1.6396      1.00000
    274      -1.6073      1.00000
    275      -1.5989      1.00000
    276      -1.5755      1.00000
    277      -1.5655      1.00000
    278      -1.4620      1.00000
    279      -1.4416      1.00000
    280      -1.4238      1.00000
    281      -1.4073      1.00000
    282      -1.3647      1.00000
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    285      -1.3000      1.00000
    286      -1.2921      1.00000
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    289      -1.2362      1.00000
    290      -1.2281      1.00000
    291      -1.2176      1.00000
    292      -1.2115      1.00000
    293      -1.1865      1.00000
    294      -1.1717      1.00000
    295      -1.1572      1.00000
    296      -1.1498      1.00000
    297      -1.1306      1.00000
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    299      -1.1133      1.00000
    300      -1.0990      1.00000
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    458       7.2776      0.00000
    459       7.2910      0.00000
    460       7.3061      0.00000
    461       7.3252      0.00000
    462       7.3541      0.00000
    463       7.3592      0.00000
    464       7.3907      0.00000
    465       7.3993      0.00000
    466       7.4231      0.00000
    467       7.4338      0.00000
    468       7.4392      0.00000
    469       7.4623      0.00000
    470       7.4716      0.00000
    471       7.4890      0.00000
    472       7.5066      0.00000
    473       7.5116      0.00000
    474       7.5408      0.00000
    475       7.5548      0.00000
    476       7.5618      0.00000
    477       7.5744      0.00000
    478       7.5977      0.00000
    479       7.6068      0.00000
    480       7.6131      0.00000
    481       7.6262      0.00000
    482       7.6296      0.00000
    483       7.6626      0.00000
    484       7.6736      0.00000
    485       7.6902      0.00000
    486       7.7201      0.00000
    487       7.7373      0.00000
    488       7.7620      0.00000
    489       7.7779      0.00000
    490       7.8662      0.00000
    491       7.8742      0.00000
    492       7.8777      0.00000
    493       7.8836      0.00000
    494       7.9081      0.00000
    495       7.9208      0.00000
    496       7.9526      0.00000
    497       7.9615      0.00000
    498       7.9698      0.00000
    499       7.9795      0.00000
    500       7.9933      0.00000
    501       8.0207      0.00000
    502       8.0402      0.00000
    503       8.0562      0.00000
    504       8.1072      0.00000
    505       8.1699      0.00000
    506       8.2419      0.00000
    507       8.2799      0.00000
    508       8.2846      0.00000
    509       8.3013      0.00000
    510       8.3427      0.00000
    511       8.3455      0.00000
    512       8.3793      0.00000
    513       8.3807      0.00000
    514       8.3874      0.00000
    515       8.4056      0.00000
    516       8.4279      0.00000
    517       8.4574      0.00000
    518       8.4700      0.00000
    519       8.4805      0.00000
    520       8.5040      0.00000
    521       8.5744      0.00000
    522       8.5951      0.00000
    523       8.5975      0.00000
    524       8.6540      0.00000
    525       8.6642      0.00000
    526       8.7360      0.00000
    527       8.8312      0.00000
    528       8.8458      0.00000
    529       8.8819      0.00000
    530       8.9012      0.00000
    531       8.9485      0.00000
    532       8.9844      0.00000
    533       9.0137      0.00000
    534       9.0290      0.00000
    535       9.0563      0.00000
    536       9.1128      0.00000
    537       9.1519      0.00000
    538       9.1908      0.00000
    539       9.1971      0.00000
    540       9.2238      0.00000
    541       9.2316      0.00000
    542       9.2653      0.00000
    543       9.2747      0.00000
    544       9.3535      0.00000
    545       9.3645      0.00000
    546       9.5048      0.00000
    547       9.5364      0.00000
    548       9.6900      0.00000
    549       9.7121      0.00000
    550       9.7831      0.00000
    551       9.8232      0.00000
    552       9.8257      0.00000
    553       9.8491      0.00000
    554       9.8893      0.00000
    555       9.9016      0.00000
    556       9.9195      0.00000
    557       9.9313      0.00000
    558       9.9658      0.00000
    559       9.9809      0.00000
    560      10.0106      0.00000
    561      10.0621      0.00000
    562      10.0671      0.00000
    563      10.0959      0.00000
    564      10.1427      0.00000
    565      10.1639      0.00000
    566      10.1986      0.00000
    567      10.2141      0.00000
    568      10.2322      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.837 -19.136   0.021   0.009  -0.001  -0.027  -0.009   0.001
-19.136   7.109   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.004   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.004  -0.001 -23.158   0.003   0.001   7.547
 -0.027   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.009   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.011  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.049  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.837 -19.136   0.021   0.009  -0.001  -0.027  -0.009   0.001
-19.136   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.042  -0.004   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.004  -0.001 -23.157   0.003   0.001   7.547
 -0.027   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.009   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.049  -0.017   0.000   0.028   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.000  -0.031   0.002  -0.034   0.014
 -0.135   1.564  -0.005  -0.001   0.000  -0.117  -0.011   0.002  -0.039   0.512  -0.294   0.009  -0.307   0.025  -0.319   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.042   0.002   0.093  -0.004   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.026  -0.452   0.208   0.010   0.449  -0.016   0.289  -0.129
 -0.000  -0.011   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.037   0.057  -0.005   0.302  -0.006   0.021  -0.035
  0.000   0.002  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.047   0.011  -0.009   0.316  -0.013  -0.037  -0.007   0.006
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.047   3.158  -0.059   0.067   0.587   0.181  -1.884   0.034  -0.046
  0.037   0.512  -0.081   0.001   0.002  -0.452  -0.037   0.011  -0.059   4.281  -0.626  -0.043  -1.324   0.034  -2.662   0.391
 -0.015  -0.294   0.042   0.017  -0.002   0.208   0.057  -0.009   0.067  -0.626   8.516   0.052   0.509  -0.047   0.388  -5.544
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.316   0.587  -0.043   0.052   3.265   0.050  -0.374   0.025  -0.036
 -0.031  -0.307   0.093   0.062  -0.003   0.449   0.302  -0.013   0.181  -1.324   0.509   0.050  10.427  -0.124   0.861  -0.351
  0.002   0.025  -0.004  -0.002  -0.019  -0.016  -0.006  -0.037  -1.884   0.034  -0.047  -0.374  -0.124   1.130  -0.021   0.033
 -0.034  -0.319   0.071  -0.002  -0.002   0.289   0.021  -0.007   0.034  -2.662   0.388   0.025   0.861  -0.021   1.682  -0.255
  0.014   0.193  -0.036  -0.015   0.001  -0.129  -0.035   0.006  -0.046   0.391  -5.544  -0.036  -0.351   0.033  -0.255   3.653
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.376   0.026  -0.036  -2.074  -0.033   0.243  -0.016   0.025
  0.027   0.193  -0.078  -0.055   0.002  -0.284  -0.208   0.008  -0.124   0.858  -0.353  -0.033  -6.910   0.086  -0.577   0.249
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.316   1.695  10.243
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.232   6.317   1.697  10.245
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.166
    9        2.251   6.327   1.770  10.348
   10        2.235   6.315   1.675  10.226
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.176
   13        2.231   6.323   1.623  10.177
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.625  10.169
   16        2.229   6.318   1.617  10.164
   17        2.230   6.319   1.619  10.167
   18        2.235   6.337   1.658  10.230
   19        2.234   6.328   1.651  10.212
   20        2.233   6.326   1.630  10.189
   21        2.233   6.326   1.631  10.190
   22        2.228   6.314   1.617  10.159
   23        2.228   6.314   1.614  10.156
   24        2.233   6.327   1.650  10.210
   25        2.229   6.319   1.613  10.161
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.774  10.354
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.682  10.217
   31        2.230   6.319   1.618  10.166
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.673  10.222
   34        2.229   6.318   1.617  10.165
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.527   0.000   5.107
   38        1.575   3.529   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.550   0.000   5.126
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.130
   45        1.618   3.352   0.000   4.970
   46        1.596   3.496   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.549   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.131
   52        1.576   3.553   0.000   5.128
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.124
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.581   3.529   0.000   5.109
   61        1.576   3.549   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.344   0.000   4.964
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.125
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.549   0.000   5.123
   72        1.577   3.551   0.000   5.128
   73        1.578   3.557   0.000   5.135
   74        1.575   3.551   0.000   5.127
   75        1.575   3.545   0.000   5.120
   76        1.575   3.549   0.000   5.124
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.125
   82        1.578   3.561   0.000   5.138
   83        1.579   3.567   0.000   5.146
   84        1.576   3.550   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.127
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.577   3.553   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.550   0.000   5.126
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.833 476.301  57.824 725.958



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.009   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.006   0.000   0.006
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.003   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.006   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.002
 
    CHARGE:  cpu time    0.1222: real time    0.1231
    FORLOC:  cpu time    0.0342: real time    0.0345
    FORHF :  cpu time  117.1456: real time  118.8496
    FORNL :  cpu time    0.8559: real time    0.8564
    STRESS:  cpu time    2.6058: real time    2.6067
    FORCOR:  cpu time    0.3771: real time    4.1953
    FORHAR:  cpu time    0.0441: real time    0.0447
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21472.30298-21469.20931-14979.88489   212.64707   290.87783   279.85530
  Hartree  7282.97264  7285.58680 11512.18951    88.95012   180.89546   176.42003
  E(xc)   -3311.06837 -3311.04586 -3309.96706     0.38032     0.20986     0.19111
  Local     -93.24934   -98.65396-10761.58022  -278.09688  -463.32665  -448.46529
  n-local -1039.76775 -1039.61840 -1036.19933    -2.68270    -2.10347    -2.09220
  augment  2306.40786  2306.31369  2302.00987    -1.27097     0.07166     0.07491
  Kinetic 15837.49980 15835.86411 15789.20328   -19.13534    -4.93346    -4.32051
  Fock    -2681.64813 -2681.50170 -2681.25907    -0.70664    -0.87105    -0.82676
  -------------------------------------------------------------------------------------
  Total      -1.91304    -3.02140     3.75531     0.08498     0.82020     0.83660
  in kB      -2.49631    -3.94260     4.90026     0.11089     1.07027     1.09167
  external pressure =       -0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.120E+02 0.895E+02 -.416E+01   0.120E+02 -.903E+02 0.445E+01   0.798E-01 -.264E+01 -.532E+00   -.399E-02 -.435E-02 -.130E-01
   0.151E+02 -.192E+03 0.144E+02   -.152E+02 0.189E+03 -.158E+02   -.545E-01 -.205E+01 -.159E+01   0.877E-03 -.454E-02 -.739E-02
   0.189E+03 -.132E+02 -.162E+02   -.187E+03 0.134E+02 0.178E+02   0.197E+01 0.125E+00 0.162E+01   -.136E-01 0.153E-01 -.194E-02
   0.307E+02 0.523E+02 0.222E+01   -.308E+02 -.523E+02 -.219E+01   0.525E-01 -.114E-01 0.111E+00   0.903E-02 0.776E-02 -.426E-02
   0.447E+02 -.455E+02 0.234E+00   -.445E+02 0.453E+02 -.256E+00   0.313E+00 -.255E+00 0.454E-01   0.203E-02 0.447E-02 0.110E-02
   -.904E+02 0.843E+01 0.300E+01   0.913E+02 -.841E+01 -.338E+01   0.262E+01 -.855E-01 0.509E+00   0.163E-01 0.143E-02 -.685E-02
   -.173E+02 0.159E+02 -.109E+01   0.176E+02 -.162E+02 0.107E+01   0.322E+00 -.244E+00 -.495E-02   0.101E-01 -.654E-03 -.333E-02
   -.540E+02 -.309E+02 -.245E+01   0.541E+02 0.309E+02 0.245E+01   0.357E-01 0.177E-01 -.756E-01   0.134E-01 -.944E-04 0.923E-02
   0.156E+02 0.802E+01 -.296E+03   -.160E+02 -.729E+01 0.293E+03   -.343E+00 0.151E+01 -.158E+01   -.288E-02 0.334E-02 -.268E-02
   -.126E+01 0.787E+02 -.152E+03   0.112E+01 -.806E+02 0.153E+03   -.112E+00 -.171E+01 0.114E+01   -.474E-02 0.147E-02 -.104E-01
   -.282E+01 -.105E+03 -.429E+02   0.258E+01 0.102E+03 0.419E+02   -.205E+00 -.233E+01 -.156E+00   0.300E-02 0.308E-02 -.115E-02
   0.453E+02 -.326E+02 -.458E+02   -.452E+02 0.326E+02 0.461E+02   -.118E+00 -.897E-02 0.864E-01   0.429E-05 -.799E-02 -.461E-02
   0.409E+02 0.298E+02 -.616E+02   -.412E+02 -.299E+02 0.613E+02   -.742E-01 -.154E+00 -.377E+00   -.156E-01 -.194E-02 0.357E-02
   0.254E+02 0.623E+01 -.168E+02   -.253E+02 -.625E+01 0.168E+02   0.190E+00 -.572E-01 0.397E-02   0.169E-01 0.479E-03 0.873E-02
   -.450E+02 -.224E+02 -.302E+02   0.450E+02 0.225E+02 0.306E+02   -.469E-02 0.335E-01 0.332E+00   0.418E-03 0.314E-02 -.125E-02
   -.198E+02 0.221E+02 -.312E+02   0.200E+02 -.222E+02 0.311E+02   0.480E-01 -.150E+00 -.814E-01   0.418E-02 0.927E-02 0.810E-02
   -.246E+02 0.112E+01 -.967E+01   0.246E+02 -.114E+01 0.967E+01   0.194E-01 -.517E-01 0.126E+00   0.788E-02 0.693E-02 0.628E-02
   0.285E+02 -.294E+02 0.947E+00   -.277E+02 0.287E+02 -.992E+00   0.527E+00 -.559E+00 -.415E-01   -.870E-02 -.138E-01 -.683E-02
   -.240E+01 0.215E+02 0.732E+01   0.183E+01 -.205E+02 -.693E+01   -.967E+00 0.649E+00 0.287E+00   0.118E-02 0.476E-02 -.104E-01
   0.210E+02 -.173E+01 -.270E+01   -.210E+02 0.165E+01 0.270E+01   0.617E-01 -.558E-01 0.144E+00   -.122E-02 -.818E-02 0.302E-02
   0.773E+01 -.226E+02 0.612E+01   -.771E+01 0.225E+02 -.610E+01   0.112E+00 -.101E-01 -.104E+00   0.721E-02 0.433E-02 -.760E-02
   0.304E+01 0.240E+02 0.173E+02   -.315E+01 -.237E+02 -.172E+02   -.144E+00 0.222E+00 0.158E+00   -.418E-02 0.430E-02 0.463E-02
   0.101E+01 0.161E+01 -.705E+00   -.926E+00 -.171E+01 0.655E+00   0.118E+00 -.430E-02 -.705E-03   0.643E-02 -.124E-02 0.753E-02
   -.181E+02 -.608E+00 -.452E+01   0.172E+02 0.120E+01 0.406E+01   -.677E+00 0.823E+00 -.250E+00   -.936E-02 -.174E-02 0.600E-02
   -.189E+01 0.482E+01 0.213E+01   0.211E+01 -.501E+01 -.210E+01   0.634E-01 -.162E+00 0.249E-01   -.356E-02 0.120E-01 -.323E-02
   -.205E+02 0.486E+00 -.172E+02   0.203E+02 -.424E+00 0.170E+02   -.130E+00 0.122E+00 -.181E+00   0.112E-01 -.141E-02 0.616E-02
   -.922E+01 -.149E+02 0.295E+03   0.854E+01 0.153E+02 -.292E+03   -.148E+01 0.322E+00 0.146E+01   0.169E-02 -.109E-01 0.637E-03
   0.213E+02 0.504E+02 0.292E+02   -.213E+02 -.504E+02 -.296E+02   0.545E-01 0.354E-01 -.389E+00   0.381E-02 -.486E-02 -.434E-02
   0.306E+02 -.461E+02 0.454E+02   -.306E+02 0.461E+02 -.457E+02   0.409E-01 0.740E-01 -.152E+00   -.121E-03 -.179E-01 -.103E-01
   0.113E+03 0.167E+00 0.389E+02   -.110E+03 0.474E-01 -.379E+02   0.249E+01 0.192E+00 0.553E-01   0.593E-02 -.550E-02 -.757E-02
   -.616E+00 0.235E+02 0.866E+01   0.585E+00 -.235E+02 -.867E+01   0.150E+00 -.664E-02 -.167E+00   0.108E-01 -.647E-02 0.443E-02
   -.467E+01 -.254E+02 0.165E+02   0.468E+01 0.253E+02 -.164E+02   0.100E+00 -.173E+00 -.110E-01   0.572E-02 -.247E-02 -.301E-02
   -.827E+02 0.115E+01 0.150E+03   0.846E+02 -.991E+00 -.152E+03   0.169E+01 0.744E-01 -.116E+01   0.210E-02 -.160E-02 0.823E-02
   -.223E+02 0.205E+02 0.328E+02   0.225E+02 -.207E+02 -.326E+02   0.259E+00 -.203E+00 0.822E-01   0.120E-02 0.287E-03 0.660E-02
   -.308E+02 -.395E+02 0.633E+02   0.308E+02 0.397E+02 -.631E+02   0.162E+00 0.811E-01 0.389E+00   -.342E-02 0.719E-02 0.538E-02
   0.100E+02 0.910E+01 -.133E+03   -.104E+02 -.826E+01 0.137E+03   0.371E+00 -.778E+00 -.328E+01   -.113E-01 0.737E-03 -.106E-01
   0.811E+00 0.926E+02 0.757E+02   -.929E+00 -.102E+03 -.828E+02   0.101E+00 0.789E+01 0.625E+01   0.357E-02 0.209E-02 -.493E-02
   0.907E+01 -.377E+02 0.673E+02   -.910E+01 0.355E+02 -.755E+02   0.181E-01 0.199E+01 0.717E+01   0.510E-02 0.447E-02 0.297E-02
   0.493E+02 -.341E+01 0.626E+02   -.504E+02 0.331E+01 -.700E+02   0.100E+01 0.862E-01 0.651E+01   -.120E-02 0.454E-02 -.328E-02
   0.115E+02 0.181E+02 0.868E+02   -.112E+02 -.187E+02 -.941E+02   -.188E+00 0.511E+00 0.635E+01   -.806E-02 -.139E-03 0.495E-02
   0.863E+01 -.101E+02 0.877E+02   -.779E+01 0.993E+01 -.950E+02   -.735E+00 0.174E+00 0.642E+01   -.382E-02 0.421E-02 -.511E-02
   -.328E+02 0.307E+01 0.717E+02   0.330E+02 -.300E+01 -.786E+02   -.171E+00 -.581E-01 0.600E+01   0.620E-02 0.829E-03 -.107E-02
   -.104E+02 0.145E+02 0.961E+02   0.104E+02 -.152E+02 -.104E+03   -.108E-01 0.550E+00 0.656E+01   0.414E-02 0.557E-02 0.239E-02
   -.157E+02 -.130E+02 0.931E+02   0.153E+02 0.130E+02 -.101E+03   0.312E+00 0.688E-02 0.665E+01   0.463E-02 -.762E-02 -.840E-03
   0.180E+03 0.798E+02 -.104E+02   -.220E+03 -.117E+03 0.534E+01   0.346E+02 0.326E+02 0.441E+01   -.235E-02 -.145E-01 -.162E-01
   -.254E+02 0.277E+03 -.179E+03   0.261E+02 -.295E+03 0.191E+03   -.648E+00 0.165E+02 -.110E+02   -.244E-02 0.978E-02 -.282E-02
   0.550E+00 0.548E+02 -.749E+02   -.587E+00 -.646E+02 0.799E+02   0.396E-01 0.850E+01 -.440E+01   -.253E-02 0.419E-03 -.410E-02
   0.635E+02 -.322E+02 -.121E+03   -.660E+02 0.317E+02 0.129E+03   0.224E+01 0.465E+00 -.679E+01   -.515E-02 -.550E-02 0.505E-02
   0.869E+02 0.377E+02 -.121E+03   -.903E+02 -.370E+02 0.128E+03   0.302E+01 -.555E+00 -.620E+01   -.713E-02 -.322E-02 -.167E-02
   0.183E+02 0.760E+01 -.101E+03   -.190E+02 -.831E+01 0.109E+03   0.607E+00 0.627E+00 -.655E+01   0.742E-02 0.389E-02 0.270E-02
   -.299E+02 -.236E+02 -.107E+03   0.284E+02 0.241E+02 0.115E+03   0.134E+01 -.406E+00 -.665E+01   -.812E-02 0.100E-02 0.738E-03
   -.196E+02 0.285E+02 -.103E+03   0.186E+02 -.291E+02 0.110E+03   0.925E+00 0.564E+00 -.613E+01   0.105E-01 0.218E-02 0.339E-02
   -.152E+02 0.375E+01 -.106E+03   0.153E+02 -.442E+01 0.114E+03   -.914E-01 0.596E+00 -.683E+01   0.611E-02 -.437E-02 0.415E-02
   -.982E+01 -.867E+01 0.139E+03   0.893E+01 0.891E+01 -.144E+03   0.774E+00 -.204E+00 0.384E+01   -.154E-01 -.380E-02 0.455E-02
   -.643E+01 0.345E+02 -.705E+02   0.673E+01 -.347E+02 0.772E+02   -.264E+00 0.234E+00 -.587E+01   -.524E-02 -.128E-01 0.149E-02
   0.278E+01 -.498E+02 -.625E+02   -.261E+01 0.509E+02 0.699E+02   -.144E+00 -.943E+00 -.645E+01   -.354E-02 -.116E-01 0.165E-03
   0.347E+02 -.830E+01 -.676E+02   -.320E+02 0.825E+01 0.759E+02   -.235E+01 0.490E-01 -.718E+01   -.163E-01 -.381E-02 -.598E-02
   0.112E+02 0.156E+02 -.935E+02   -.109E+02 -.152E+02 0.101E+03   -.240E+00 -.404E+00 -.670E+01   -.814E-03 0.488E-02 -.353E-02
   0.893E+01 -.872E+01 -.891E+02   -.862E+01 0.788E+01 0.965E+02   -.252E+00 0.735E+00 -.651E+01   0.151E-02 -.533E-02 -.337E-02
   -.958E+02 -.148E+01 -.751E+02   0.105E+03 0.161E+01 0.821E+02   -.822E+01 -.123E+00 -.611E+01   -.105E-02 0.240E-02 0.567E-02
   -.166E+02 0.109E+02 -.959E+02   0.175E+02 -.110E+02 0.103E+03   -.821E+00 0.649E-01 -.660E+01   0.272E-02 0.109E-01 0.116E-02
   -.184E+02 -.877E+01 -.869E+02   0.191E+02 0.832E+01 0.942E+02   -.601E+00 0.404E+00 -.635E+01   0.120E-01 -.932E-02 -.102E-02
   -.803E+02 -.187E+03 -.331E+01   0.117E+03 0.229E+03 0.868E+01   -.317E+02 -.359E+02 -.461E+01   0.100E-02 0.133E-01 -.869E-04
   0.228E+02 0.324E+02 0.108E+03   -.232E+02 -.311E+02 -.116E+03   0.354E+00 -.115E+01 0.672E+01   -.150E-03 0.272E-02 -.104E-01
   0.299E+02 -.627E+02 0.121E+03   -.292E+02 0.651E+02 -.128E+03   -.633E+00 -.208E+01 0.685E+01   -.209E-02 -.942E-02 0.156E-02
   -.508E+02 -.911E+00 0.749E+02   0.603E+02 0.954E+00 -.800E+02   -.828E+01 -.614E-01 0.445E+01   -.281E-02 0.124E-01 0.469E-02
   -.442E+01 0.162E+02 0.106E+03   0.525E+01 -.164E+02 -.114E+03   -.729E+00 0.275E+00 0.683E+01   0.187E-02 -.871E-02 -.127E-02
   -.835E+01 -.191E+02 0.101E+03   0.923E+01 0.199E+02 -.109E+03   -.783E+00 -.686E+00 0.657E+01   0.650E-02 -.211E-02 -.677E-03
   -.277E+03 0.257E+02 0.177E+03   0.295E+03 -.265E+02 -.190E+03   -.164E+02 0.727E+00 0.109E+02   -.111E-01 -.425E-02 0.586E-02
   -.295E+02 0.198E+02 0.102E+03   0.304E+02 -.188E+02 -.109E+03   -.731E+00 -.831E+00 0.602E+01   0.244E-02 0.582E-03 0.561E-02
   -.395E+02 -.891E+02 0.120E+03   0.391E+02 0.927E+02 -.127E+03   0.376E+00 -.318E+01 0.608E+01   -.129E-02 0.579E-02 -.606E-02
   0.149E+01 -.475E+02 0.173E+03   -.535E+00 0.490E+02 -.182E+03   -.861E+00 -.134E+01 0.847E+01   0.862E-02 0.366E-02 -.526E-02
   -.147E+02 0.333E+02 0.163E+03   0.167E+02 -.329E+02 -.171E+03   -.173E+01 -.309E+00 0.665E+01   0.103E-02 -.924E-03 0.794E-02
   0.124E+02 0.499E+00 0.102E+03   -.126E+02 -.110E+00 -.108E+03   0.173E+00 -.310E+00 0.525E+01   -.426E-03 -.378E-02 -.669E-02
   0.348E+02 -.204E+02 0.124E+03   -.371E+02 0.202E+02 -.132E+03   0.205E+01 0.107E+00 0.706E+01   0.152E-02 -.112E-02 -.638E-03
   0.385E+02 0.162E+02 0.105E+03   -.411E+02 -.158E+02 -.111E+03   0.224E+01 -.352E+00 0.564E+01   0.550E-02 0.505E-02 0.283E-02
   0.108E+01 0.521E+01 0.102E+03   -.151E+01 -.551E+01 -.108E+03   0.398E+00 0.243E+00 0.599E+01   -.412E-02 0.386E-03 0.536E-02
   -.164E+02 -.314E+02 0.158E+03   0.154E+02 0.325E+02 -.167E+03   0.889E+00 -.893E+00 0.764E+01   -.746E-02 -.175E-02 0.231E-02
   0.171E+00 0.318E+02 0.129E+03   -.213E+01 -.325E+02 -.136E+03   0.173E+01 0.628E+00 0.555E+01   -.594E-02 0.754E-02 0.184E-02
   -.903E+01 0.218E+01 0.115E+03   0.895E+01 -.228E+01 -.122E+03   0.637E-01 0.112E+00 0.679E+01   0.237E-02 -.985E-02 0.838E-02
   -.207E+02 -.100E+02 -.133E+03   0.222E+02 0.107E+02 0.148E+03   -.135E+01 -.609E+00 -.128E+02   -.129E-01 0.213E-02 0.775E-03
   0.448E+01 0.384E+01 -.725E+02   -.428E+01 -.306E+01 0.772E+02   -.184E+00 -.637E+00 -.414E+01   -.598E-03 0.310E-02 0.218E-02
   0.111E+02 0.424E+01 -.874E+02   -.111E+02 -.533E+01 0.936E+02   -.955E-02 0.960E+00 -.537E+01   0.637E-02 -.512E-02 0.688E-02
   0.221E+02 -.907E+01 -.913E+02   -.229E+02 0.951E+01 0.994E+02   0.698E+00 -.378E+00 -.702E+01   0.387E-02 0.416E-02 0.423E-02
   -.493E+01 0.599E+01 -.907E+02   0.543E+01 -.564E+01 0.973E+02   -.431E+00 -.290E+00 -.575E+01   -.384E-02 -.224E-02 0.351E-02
   -.625E+01 -.381E+01 -.988E+02   0.676E+01 0.379E+01 0.106E+03   -.465E+00 0.290E-01 -.648E+01   0.116E-01 -.247E-02 -.106E-02
   -.443E+00 -.154E+02 -.649E+02   0.474E+00 0.169E+02 0.699E+02   -.441E-01 -.134E+01 -.437E+01   0.208E-02 0.250E-02 0.923E-02
   -.475E+01 0.841E+01 -.102E+03   0.483E+01 -.869E+01 0.109E+03   -.834E-01 0.255E+00 -.660E+01   0.722E-02 -.260E-02 -.697E-02
   -.571E+01 -.176E+02 -.115E+03   0.551E+01 0.193E+02 0.124E+03   0.176E+00 -.144E+01 -.782E+01   -.586E-02 -.539E-02 0.602E-02
   0.456E+02 -.301E+01 -.170E+03   -.472E+02 0.217E+01 0.180E+03   0.140E+01 0.747E+00 -.837E+01   -.247E-02 -.351E-02 -.429E-02
   0.307E+02 0.157E+02 -.158E+03   -.319E+02 -.147E+02 0.167E+03   0.105E+01 -.914E+00 -.767E+01   -.754E-02 0.594E-02 0.261E-03
   0.190E+02 -.324E+02 -.125E+03   -.188E+02 0.347E+02 0.133E+03   -.154E+00 -.195E+01 -.709E+01   -.621E-02 -.893E-03 0.321E-02
   0.891E+00 -.127E+02 -.103E+03   -.141E+01 0.128E+02 0.109E+03   0.450E+00 -.120E+00 -.532E+01   0.494E-02 -.101E-01 -.228E-03
   0.108E+01 0.781E+01 -.112E+03   -.131E+01 -.761E+01 0.120E+03   0.194E+00 -.200E+00 -.667E+01   0.366E-02 0.138E-01 0.218E-02
   -.393E+01 -.890E-01 -.101E+03   0.423E+01 0.444E+00 0.108E+03   -.286E+00 -.325E+00 -.605E+01   0.220E-02 0.205E-02 0.239E-02
   -.332E+02 0.131E+02 -.163E+03   0.328E+02 -.150E+02 0.171E+03   0.295E+00 0.165E+01 -.675E+01   -.721E-02 -.579E-02 0.395E-02
   -.295E+02 -.203E+01 -.130E+03   0.300E+02 0.409E+01 0.137E+03   -.444E+00 -.182E+01 -.563E+01   -.290E-04 0.123E-01 -.760E-03
   -.145E+02 -.353E+02 -.105E+03   0.141E+02 0.376E+02 0.111E+03   0.346E+00 -.202E+01 -.557E+01   0.595E-02 0.242E-02 -.587E-03
   0.919E+01 0.220E+02 0.135E+03   -.998E+01 -.238E+02 -.150E+03   0.695E+00 0.151E+01 0.128E+02   -.488E-02 0.513E-02 0.678E-02
   0.181E+02 -.333E+01 0.671E+02   -.199E+02 0.374E+01 -.722E+02   0.163E+01 -.368E+00 0.445E+01   -.105E-01 0.436E-02 -.530E-03
   0.547E+01 -.187E+02 0.932E+02   -.558E+01 0.194E+02 -.101E+03   0.987E-01 -.562E+00 0.713E+01   -.184E-02 0.646E-03 -.814E-02
   -.400E+01 -.106E+02 0.896E+02   0.501E+01 0.105E+02 -.959E+02   -.869E+00 0.118E+00 0.551E+01   -.914E-03 -.593E-02 -.767E-02
   0.191E+02 0.828E+01 0.116E+03   -.210E+02 -.823E+01 -.125E+03   0.170E+01 -.472E-01 0.784E+01   -.238E-03 -.217E-02 -.237E-02
   0.211E+01 0.615E+01 0.994E+02   -.194E+01 -.656E+01 -.107E+03   -.137E+00 0.346E+00 0.653E+01   0.684E-02 0.568E-02 0.188E-02
   -.282E+01 -.650E+01 0.732E+02   0.189E+01 0.639E+01 -.780E+02   0.818E+00 0.977E-01 0.420E+01   0.235E-02 0.300E-02 0.445E-02
   -.628E+01 0.709E+01 0.101E+03   0.634E+01 -.728E+01 -.109E+03   -.767E-01 0.168E+00 0.647E+01   0.489E-02 0.252E-02 -.443E-03
   -.873E+01 0.690E+01 0.905E+02   0.874E+01 -.749E+01 -.971E+02   0.278E-01 0.512E+00 0.569E+01   -.129E-02 -.188E-02 0.688E-02
 -----------------------------------------------------------------------------------------------
   0.275E+02 -.265E+02 -.104E+01   -.275E-12 0.259E-12 0.213E-12   -.108E+02 0.108E+02 0.346E+00   0.307E-01 0.895E-03 0.138E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02383      5.49318      2.37322         0.003286     -0.028622     -0.016411
      0.01422      9.19848      2.42745        -0.019989      0.017836      0.004994
      4.02979      1.90144      2.34679        -0.031174     -0.015902     -0.004962
      3.79203      5.65621      2.39117        -0.002398      0.013170      0.007573
      3.80139      9.43813      2.38956        -0.025575     -0.015689     -0.003835
      7.73236      1.89142      2.40093        -0.000304      0.038333     -0.007384
      7.58884      5.65329      2.39177        -0.015426     -0.015563     -0.002231
      7.57999      9.45037      2.38805         0.036731     -0.013388      0.032095
     11.27563      0.04212      9.31420         0.002349     -0.008689      0.031458
     11.29182      3.60189      0.06054         0.010483      0.019839      0.017897
     -0.00383      7.46988     -0.01504         0.005429     -0.030737      0.008266
      3.77475     -0.00031     -0.01094         0.009029      0.007652      0.012794
      3.76214      3.77689      9.55857         0.000757      0.020584     -0.024368
      3.80281      7.55422      0.00690        -0.035121     -0.018186     -0.012167
      7.52923      0.01109      0.00261        -0.016717      0.002590      0.000783
      7.55484      3.77420     -0.00409         0.007612      0.006146     -0.019579
      7.56692      7.55794      0.01537        -0.021605     -0.027460     -0.024817
      1.95029     11.26230      7.17717         0.052602      0.017289     -0.020171
      1.83125      3.87803      7.25246         0.016436      0.007799     -0.010290
      1.90544      7.56340      7.21423        -0.007425     -0.050775     -0.001541
      5.65478      0.01064      7.14130         0.004038     -0.002237     -0.031163
      5.64694      3.80167      7.19153         0.009752     -0.003560     -0.034484
      5.68387      7.55514      7.18083        -0.013823      0.000447     -0.000032
      9.33787      0.06227      7.10733         0.021646      0.008053     -0.015020
      9.43087      3.78317      7.18012         0.017211      0.006181     -0.011440
      9.43402      7.57048      7.16455        -0.006937     -0.031384      0.041599
      1.86406      1.94058      5.04236         0.038373      0.003705      0.015541
      1.90934      5.68690      4.77225         0.015938      0.010241      0.053249
      1.91405      9.44001      4.78295        -0.016984     -0.008800     -0.009914
      5.77223      1.91634      4.78916        -0.033081      0.001759      0.043054
      5.68593      5.66936      4.76669        -0.007194     -0.005357      0.015211
      5.68315      9.43200      4.77061         0.009063      0.035235      0.035382
      9.63359      1.92216      4.71443        -0.000825      0.018417     -0.020274
      9.47213      5.65766      4.78626        -0.005939     -0.013053      0.017594
      9.46032      9.45469      4.80112        -0.015099      0.026129     -0.034958
     11.28160      1.80330      0.08527         0.015815     -0.046563      0.028550
     -0.00555      5.71250      0.35365         0.001829     -0.014117      0.037394
     -0.00870      9.65507      0.64486         0.004687     -0.001966     -0.028364
      3.78856      1.88991      0.36372         0.011380      0.001474      0.002744
      3.79110      5.67471      0.41521         0.002155     -0.007663      0.012822
      3.82478      9.44467      0.41670        -0.007852      0.011305      0.016719
      7.60043      1.89153      0.40519        -0.004616      0.001344      0.004254
      7.56829      5.67860      0.41734         0.002433     -0.018726     -0.026788
      7.53823      9.44670      0.41593        -0.007821     -0.011583     -0.016601
      0.52253      0.53047      2.28392        -0.192084     -0.164923     -0.012341
      0.06135      3.78454      1.89758         0.001346      0.040014     -0.001119
      0.01100      7.49753      2.00196         0.003106     -0.011324     -0.005835
      3.74117      0.02453      1.96415         0.015164     -0.005015     -0.009059
      3.71874      3.76032      1.97596         0.027707      0.003525     -0.024017
      3.77168      7.56007      1.98953        -0.000992      0.011214     -0.008617
      7.55182      0.00765      1.96661         0.023440      0.009286     -0.017372
      7.58218      3.77999      1.98067         0.011116     -0.002951     -0.008195
      7.58687      7.56402      1.99510        -0.003194      0.005899     -0.015467
      0.11117      1.92689      4.66564        -0.021546      0.003619     -0.028905
      0.02415      5.61541      4.37184        -0.020285      0.018514      0.015158
      0.02251      9.42994      4.41069        -0.011853      0.001044      0.015960
      3.55310      1.91275      4.11858         0.028518     -0.005115      0.008695
      3.79175      5.69445      4.36401        -0.002845     -0.004830     -0.002729
      3.78906      9.40362      4.35985         0.021574     -0.003573     -0.008553
      7.52195      1.91502      4.42843         0.058542     -0.005803     -0.014965
      7.56059      5.66032      4.36851         0.002904      0.007559      0.001090
      7.56188      9.43109      4.36221        -0.030202      0.008033      0.001993
      1.35113      1.38482      2.43854         0.180433      0.177925      0.050723
      1.90771      5.66651      2.81274         0.008813     -0.012711     -0.016419
      1.88859      9.48058      2.81104         0.000602      0.009330     -0.004251
      5.73062      1.90395      2.78392         0.024444     -0.018974     -0.017494
      5.67393      5.64519      2.78831        -0.001414      0.020744      0.010280
      5.67374      9.47039      2.78924        -0.005820     -0.012646      0.007340
      9.43899      1.83933      2.87748        -0.010014     -0.006045      0.008162
      9.45633      5.64333      2.79922        -0.017029      0.003646      0.004905
      9.47383      9.52066      2.80244         0.002767     -0.031439      0.002114
      1.95286     -0.01027      5.22907        -0.022530     -0.007192      0.011078
      1.95637      3.82619      5.26710        -0.020098      0.027732     -0.012242
      1.89778      7.55274      5.20967        -0.006215      0.030693      0.012472
      5.60237      0.01705      5.16500         0.005933     -0.015830      0.040156
      5.59799      3.78388      5.18246         0.003924      0.006447      0.013574
      5.67008      7.55509      5.19268         0.014739     -0.027549      0.006428
      9.43278      0.01989      5.17130         0.012416      0.026491     -0.001167
      9.43269      3.78643      5.19596         0.004086     -0.010231     -0.015878
      9.45875      7.55315      5.18391        -0.003711      0.013460     -0.008974
      1.94889      1.89669      6.87243        -0.013305      0.012588     -0.023591
      1.88757      5.70518      6.81197        -0.002046      0.048098     -0.006181
      1.92594      9.42182      6.77962        -0.007402      0.000310      0.003428
      5.64453      1.90294      6.74512        -0.008061      0.010986      0.004618
      5.68932      5.67073      6.75928        -0.001670      0.009206     -0.004386
      5.69189      9.43992      6.74753        -0.013880      0.007702      0.005501
      9.43563      1.90174      6.80284        -0.017327     -0.033977     -0.010225
      9.44411      5.68100      6.76286        -0.011297      0.012211     -0.019678
      9.40253      9.43997      6.74351         0.002408      0.014591     -0.015103
      1.90580     -0.04439      9.12852         0.010465      0.009082     -0.000693
      1.87764      3.79788      9.18911         0.014951     -0.020926      0.004986
      1.89566      7.62730      9.18457        -0.011186      0.000906     -0.003968
      5.66510      0.01708      9.14208         0.000399      0.004638      0.001292
      5.66833      3.78602      9.17760        -0.011492     -0.017022     -0.015746
      5.68093      7.56754      9.17311        -0.031976     -0.018263     -0.054051
      9.38945     11.27495      9.09460         0.010841      0.006652     -0.019912
      9.43049      3.80401      9.15842         0.008133     -0.013265      0.027667
      9.45026      7.62919      9.17428        -0.042164      0.013130     -0.000622
     -0.00193     11.26267      7.48864        -0.002493      0.009954     -0.001690
     -0.00143      3.80176      7.55326        -0.012204     -0.019885      0.009513
      0.00596      7.57561      7.60957        -0.000908      0.015872      0.003463
      3.79553     11.29610      7.57334         0.002415     -0.000785      0.010802
      3.78143      3.82034      7.61572         0.018506     -0.007934      0.032942
      3.79504      7.54421      7.60848         0.013533     -0.003780      0.004754
      7.51347      0.02510      7.54301         0.014187     -0.000590      0.021111
      7.53915      3.78127      7.59464        -0.023906     -0.002330      0.012722
      7.56002      7.53978      7.60312         0.030609     -0.001695     -0.006662
 -----------------------------------------------------------------------------------
    total drift:                                0.020849      0.043594     -0.103117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27568655 eV

  energy  without entropy=    -1176.27568655  energy(sigma->0) =    -1176.27568655
 
 d Force = 0.1733928E-03[-0.475E-05, 0.352E-03]  d Energy = 0.1681355E-03 0.526E-05
 d Force =-0.4340336E+00[-0.436E+00,-0.432E+00]  d Ewald  =-0.4340361E+00 0.256E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7728: real time    2.8243


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0709
    FEWALD:  cpu time    0.0025: real time    0.0031

 real space projection operators:
  total allocation   :      26266.41 KBytes
  max/ min on nodes  :       2201.25       2180.36

    ORTHCH:  cpu time    0.4719: real time    0.4937
     LOOP+:  cpu time  371.1448: real time  380.4046


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3221
    SETDIJ:  cpu time    2.4132: real time    2.4501
     EDDAV:  cpu time   58.7141: real time   59.5173
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1242
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.5694: real time   62.4162

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7170752E-02  (-0.4389849E-01)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9812581 magnetization       0.0004071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.99932391
  -Hartree energ DENC   =    -26080.88961285
  -exchange      EXHF   =      2658.01095038
  -V(xc)+E(xc)   XCENC  =      3214.41090934
  PAW double counting   =    104470.70052872  -103510.27676966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.04232604
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26852114 eV

  energy without entropy =    -1176.26852114  energy(sigma->0) =    -1176.26852114
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3239
    SETDIJ:  cpu time    2.4237: real time    2.4547
     EDDAV:  cpu time   58.9930: real time   59.6342
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1237
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   61.8636: real time   62.5396

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.8311186E-02  (-0.4034932E-02)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9816447 magnetization       0.0003892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.99932391
  -Hartree energ DENC   =    -26080.78453940
  -exchange      EXHF   =      2657.99941381
  -V(xc)+E(xc)   XCENC  =      3214.40631689
  PAW double counting   =    104468.96992711  -103508.55938499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.12636471
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27683233 eV

  energy without entropy =    -1176.27683233  energy(sigma->0) =    -1176.27683233
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3146: real time    0.3284
    SETDIJ:  cpu time    2.4438: real time    2.4725
     EDDAV:  cpu time   58.4752: real time   59.6880
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1187
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.3546: real time   62.6099

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.5250055E-03  (-0.3742255E-03)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9820308 magnetization       0.0003878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.99932391
  -Hartree energ DENC   =    -26080.74083476
  -exchange      EXHF   =      2658.00008647
  -V(xc)+E(xc)   XCENC  =      3214.40431806
  PAW double counting   =    104467.13924229  -103506.73584666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.16212169
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27735733 eV

  energy without entropy =    -1176.27735733  energy(sigma->0) =    -1176.27735733
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3187
    SETDIJ:  cpu time    2.4327: real time    2.4339
     EDDAV:  cpu time   59.5633: real time   60.4528
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1209
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.4372: real time   63.3286

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) : 0.3093747E-04  (-0.2342284E-04)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9821090 magnetization       0.0003809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.99932391
  -Hartree energ DENC   =    -26080.72475557
  -exchange      EXHF   =      2657.99997908
  -V(xc)+E(xc)   XCENC  =      3214.40353451
  PAW double counting   =    104466.05073979  -103505.65243903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.17218415
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27732640 eV

  energy without entropy =    -1176.27732640  energy(sigma->0) =    -1176.27732640
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3240: real time    0.3274
    SETDIJ:  cpu time    2.4896: real time    2.4951
     EDDAV:  cpu time   58.4249: real time   59.1141
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.2395: real time   61.9374

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.8659190E-05  (-0.4943072E-05)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9821090 magnetization       0.0003809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.99932391
  -Hartree energ DENC   =    -26080.71691045
  -exchange      EXHF   =      2658.00079623
  -V(xc)+E(xc)   XCENC  =      3214.40330190
  PAW double counting   =    104465.44284667  -103505.04799743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.17715363
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27731774 eV

  energy without entropy =    -1176.27731774  energy(sigma->0) =    -1176.27731774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0943       2 -72.0713       3 -72.0682       4 -72.4797       5 -72.5193
       6 -72.0994       7 -72.4330       8 -72.4812       9 -72.0397      10 -72.0418
      11 -72.4158      12 -72.4948      13 -72.4294      14 -72.4902      15 -72.4635
      16 -72.4127      17 -72.4601      18 -72.4679      19 -72.3419      20 -72.4694
      21 -72.4742      22 -72.4700      23 -72.5246      24 -72.3601      25 -72.3754
      26 -72.4705      27 -72.0073      28 -72.4475      29 -72.4880      30 -72.4009
      31 -72.4560      32 -72.4968      33 -72.0605      34 -72.4169      35 -72.4320
      36 -63.8538      37 -64.0988      38 -64.1347      39 -64.1327      40 -64.1569
      41 -64.1822      42 -64.0871      43 -64.1086      44 -64.1273      45 -68.9261
      46 -63.8884      47 -64.6528      48 -64.1905      49 -64.1487      50 -64.1672
      51 -64.1430      52 -64.0886      53 -64.1258      54 -63.8781      55 -64.0876
      56 -64.1372      57 -64.1336      58 -64.1147      59 -64.1865      60 -64.1357
      61 -64.1056      62 -64.1648      63 -68.9281      64 -64.1366      65 -64.1934
      66 -64.6713      67 -64.1204      68 -64.1821      69 -63.8880      70 -64.1009
      71 -64.1462      72 -64.1901      73 -64.1363      74 -64.1236      75 -64.1562
      76 -64.1473      77 -64.1589      78 -64.1170      79 -64.0350      80 -64.0933
      81 -64.4154      82 -64.2302      83 -64.3196      84 -64.1944      85 -64.1650
      86 -64.1880      87 -63.9803      88 -64.0624      89 -64.1017      90 -64.2013
      91 -64.1135      92 -64.1658      93 -64.1356      94 -64.0901      95 -64.1469
      96 -64.1604      97 -64.0326      98 -64.1507      99 -64.4370     100 -63.9812
     101 -64.1978     102 -64.3231     103 -64.0897     104 -64.1822     105 -64.2579
     106 -64.0682     107 -64.1720
 
 
 
 E-fermi :   2.3997     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3996855967

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4912      1.00000
      2     -58.4837      1.00000
      3     -58.4670      1.00000
      4     -58.4633      1.00000
      5     -58.4580      1.00000
      6     -58.4544      1.00000
      7     -58.4457      1.00000
      8     -58.4446      1.00000
      9     -58.4420      1.00000
     10     -58.4394      1.00000
     11     -58.4358      1.00000
     12     -58.4331      1.00000
     13     -58.4319      1.00000
     14     -58.4212      1.00000
     15     -58.4173      1.00000
     16     -58.4140      1.00000
     17     -58.4065      1.00000
     18     -58.3967      1.00000
     19     -58.3948      1.00000
     20     -58.3937      1.00000
     21     -58.3923      1.00000
     22     -58.3855      1.00000
     23     -58.3744      1.00000
     24     -58.3702      1.00000
     25     -58.3377      1.00000
     26     -58.3300      1.00000
     27     -58.3200      1.00000
     28     -58.1214      1.00000
     29     -58.1180      1.00000
     30     -58.0981      1.00000
     31     -58.0937      1.00000
     32     -58.0764      1.00000
     33     -58.0484      1.00000
     34     -58.0430      1.00000
     35     -58.0239      1.00000
     36     -33.3130      1.00000
     37     -33.2903      1.00000
     38     -33.2773      1.00000
     39     -33.2614      1.00000
     40     -33.2577      1.00000
     41     -33.2541      1.00000
     42     -33.2355      1.00000
     43     -33.2293      1.00000
     44     -33.2101      1.00000
     45     -33.2084      1.00000
     46     -33.2052      1.00000
     47     -33.2032      1.00000
     48     -33.2019      1.00000
     49     -33.1920      1.00000
     50     -33.1842      1.00000
     51     -33.1727      1.00000
     52     -33.1655      1.00000
     53     -33.1591      1.00000
     54     -33.1505      1.00000
     55     -33.1420      1.00000
     56     -33.1336      1.00000
     57     -33.1231      1.00000
     58     -33.1186      1.00000
     59     -33.1153      1.00000
     60     -33.1141      1.00000
     61     -33.1099      1.00000
     62     -33.0988      1.00000
     63     -33.0916      1.00000
     64     -33.0908      1.00000
     65     -33.0857      1.00000
     66     -33.0818      1.00000
     67     -33.0720      1.00000
     68     -33.0709      1.00000
     69     -33.0691      1.00000
     70     -33.0647      1.00000
     71     -33.0632      1.00000
     72     -33.0521      1.00000
     73     -33.0510      1.00000
     74     -33.0478      1.00000
     75     -33.0450      1.00000
     76     -33.0408      1.00000
     77     -33.0387      1.00000
     78     -33.0339      1.00000
     79     -33.0294      1.00000
     80     -33.0289      1.00000
     81     -33.0230      1.00000
     82     -33.0220      1.00000
     83     -33.0146      1.00000
     84     -33.0137      1.00000
     85     -33.0058      1.00000
     86     -32.9993      1.00000
     87     -32.9980      1.00000
     88     -32.9930      1.00000
     89     -32.9895      1.00000
     90     -32.9873      1.00000
     91     -32.9763      1.00000
     92     -32.9713      1.00000
     93     -32.9674      1.00000
     94     -32.9605      1.00000
     95     -32.9569      1.00000
     96     -32.9519      1.00000
     97     -32.9495      1.00000
     98     -32.9436      1.00000
     99     -32.9404      1.00000
    100     -32.9373      1.00000
    101     -32.9304      1.00000
    102     -32.9229      1.00000
    103     -32.9175      1.00000
    104     -32.9140      1.00000
    105     -32.9119      1.00000
    106     -32.9051      1.00000
    107     -32.9037      1.00000
    108     -32.9001      1.00000
    109     -32.8900      1.00000
    110     -32.8864      1.00000
    111     -32.8825      1.00000
    112     -32.8803      1.00000
    113     -32.8772      1.00000
    114     -32.8682      1.00000
    115     -32.8636      1.00000
    116     -32.8606      1.00000
    117     -32.8559      1.00000
    118     -32.8499      1.00000
    119     -32.8430      1.00000
    120     -32.8224      1.00000
    121     -32.7920      1.00000
    122     -32.7689      1.00000
    123     -32.7660      1.00000
    124     -32.7622      1.00000
    125     -32.7165      1.00000
    126     -32.7131      1.00000
    127     -32.7018      1.00000
    128     -32.6963      1.00000
    129     -32.6941      1.00000
    130     -32.6779      1.00000
    131     -32.6756      1.00000
    132     -32.6750      1.00000
    133     -32.6712      1.00000
    134     -32.6561      1.00000
    135     -32.6391      1.00000
    136     -32.6304      1.00000
    137     -32.6212      1.00000
    138     -32.5997      1.00000
    139     -32.5755      1.00000
    140     -32.5618      1.00000
    141     -26.6014      1.00000
    142     -17.1673      1.00000
    143     -16.8071      1.00000
    144     -16.8005      1.00000
    145     -16.7680      1.00000
    146     -16.7022      1.00000
    147     -16.5809      1.00000
    148     -16.5703      1.00000
    149     -16.5237      1.00000
    150     -16.5023      1.00000
    151     -16.4651      1.00000
    152     -16.4270      1.00000
    153     -16.2802      1.00000
    154     -16.2361      1.00000
    155     -16.2204      1.00000
    156     -16.1215      1.00000
    157     -16.0990      1.00000
    158     -16.0502      1.00000
    159     -15.9777      1.00000
    160     -15.9686      1.00000
    161     -15.9617      1.00000
    162     -15.9534      1.00000
    163     -15.9491      1.00000
    164     -15.9427      1.00000
    165     -15.9099      1.00000
    166     -15.9086      1.00000
    167     -15.8974      1.00000
    168     -15.8827      1.00000
    169     -15.8728      1.00000
    170     -15.8655      1.00000
    171     -15.8543      1.00000
    172     -15.8472      1.00000
    173     -15.8425      1.00000
    174     -15.8291      1.00000
    175     -15.8139      1.00000
    176     -15.8079      1.00000
    177     -15.7829      1.00000
    178     -15.7554      1.00000
    179     -15.7001      1.00000
    180     -15.6678      1.00000
    181     -15.6593      1.00000
    182     -15.6458      1.00000
    183     -15.6404      1.00000
    184     -15.6329      1.00000
    185     -15.6297      1.00000
    186     -15.6060      1.00000
    187     -15.5771      1.00000
    188     -15.5606      1.00000
    189     -15.5562      1.00000
    190     -15.5411      1.00000
    191     -15.5289      1.00000
    192     -15.5275      1.00000
    193     -15.5151      1.00000
    194     -15.4993      1.00000
    195     -15.4811      1.00000
    196     -15.4778      1.00000
    197     -15.4653      1.00000
    198     -15.4609      1.00000
    199     -15.4487      1.00000
    200     -15.4387      1.00000
    201     -15.4293      1.00000
    202     -15.4102      1.00000
    203     -15.4046      1.00000
    204     -15.3741      1.00000
    205     -15.3483      1.00000
    206     -15.3365      1.00000
    207     -15.3071      1.00000
    208     -15.1646      1.00000
    209     -15.1050      1.00000
    210     -15.0735      1.00000
    211     -15.0391      1.00000
    212     -13.2885      1.00000
    213      -6.4789      1.00000
    214      -6.1125      1.00000
    215      -4.3192      1.00000
    216      -3.0487      1.00000
    217      -3.0175      1.00000
    218      -3.0095      1.00000
    219      -2.9819      1.00000
    220      -2.9744      1.00000
    221      -2.9670      1.00000
    222      -2.9611      1.00000
    223      -2.9523      1.00000
    224      -2.9234      1.00000
    225      -2.9058      1.00000
    226      -2.9020      1.00000
    227      -2.8903      1.00000
    228      -2.8481      1.00000
    229      -2.8477      1.00000
    230      -2.8439      1.00000
    231      -2.8048      1.00000
    232      -2.7695      1.00000
    233      -2.7471      1.00000
    234      -2.7309      1.00000
    235      -2.6417      1.00000
    236      -2.5110      1.00000
    237      -2.4989      1.00000
    238      -2.4267      1.00000
    239      -2.3715      1.00000
    240      -2.3688      1.00000
    241      -2.3255      1.00000
    242      -2.3177      1.00000
    243      -2.2629      1.00000
    244      -2.1699      1.00000
    245      -2.1480      1.00000
    246      -2.1365      1.00000
    247      -2.0913      1.00000
    248      -1.9824      1.00000
    249      -1.9816      1.00000
    250      -1.9734      1.00000
    251      -1.9328      1.00000
    252      -1.9272      1.00000
    253      -1.9220      1.00000
    254      -1.9109      1.00000
    255      -1.9043      1.00000
    256      -1.9031      1.00000
    257      -1.8846      1.00000
    258      -1.8807      1.00000
    259      -1.8670      1.00000
    260      -1.8585      1.00000
    261      -1.8317      1.00000
    262      -1.8134      1.00000
    263      -1.7852      1.00000
    264      -1.7803      1.00000
    265      -1.7627      1.00000
    266      -1.7438      1.00000
    267      -1.7197      1.00000
    268      -1.7150      1.00000
    269      -1.7020      1.00000
    270      -1.6636      1.00000
    271      -1.6514      1.00000
    272      -1.6427      1.00000
    273      -1.6388      1.00000
    274      -1.6068      1.00000
    275      -1.5979      1.00000
    276      -1.5744      1.00000
    277      -1.5657      1.00000
    278      -1.4601      1.00000
    279      -1.4409      1.00000
    280      -1.4223      1.00000
    281      -1.4079      1.00000
    282      -1.3638      1.00000
    283      -1.3560      1.00000
    284      -1.3207      1.00000
    285      -1.2988      1.00000
    286      -1.2925      1.00000
    287      -1.2645      1.00000
    288      -1.2580      1.00000
    289      -1.2358      1.00000
    290      -1.2283      1.00000
    291      -1.2176      1.00000
    292      -1.2091      1.00000
    293      -1.1866      1.00000
    294      -1.1735      1.00000
    295      -1.1579      1.00000
    296      -1.1497      1.00000
    297      -1.1293      1.00000
    298      -1.1277      1.00000
    299      -1.1128      1.00000
    300      -1.0994      1.00000
    301      -1.0858      1.00000
    302      -1.0777      1.00000
    303      -1.0623      1.00000
    304      -1.0520      1.00000
    305      -1.0382      1.00000
    306      -1.0220      1.00000
    307      -1.0154      1.00000
    308      -0.9940      1.00000
    309      -0.9761      1.00000
    310      -0.9588      1.00000
    311      -0.9526      1.00000
    312      -0.9496      1.00000
    313      -0.9445      1.00000
    314      -0.9153      1.00000
    315      -0.9019      1.00000
    316      -0.8968      1.00000
    317      -0.8414      1.00000
    318      -0.8177      1.00000
    319      -0.7983      1.00000
    320      -0.7541      1.00000
    321      -0.7115      1.00000
    322      -0.7080      1.00000
    323      -0.6284      1.00000
    324      -0.5949      1.00000
    325      -0.5507      1.00000
    326      -0.5260      1.00000
    327      -0.4881      1.00000
    328      -0.3404      1.00000
    329      -0.2872      1.00000
    330      -0.2366      1.00000
    331      -0.2194      1.00000
    332      -0.2045      1.00000
    333      -0.1681      1.00000
    334      -0.1366      1.00000
    335      -0.1245      1.00000
    336      -0.1027      1.00000
    337      -0.0989      1.00000
    338      -0.0848      1.00000
    339      -0.0733      1.00000
    340      -0.0489      1.00000
    341      -0.0408      1.00000
    342      -0.0367      1.00000
    343      -0.0216      1.00000
    344      -0.0165      1.00000
    345       0.0581      1.00000
    346       0.0704      1.00000
    347       0.1150      1.00000
    348       0.1388      1.00000
    349       0.1688      1.00000
    350       0.2883      1.00000
    351       0.3330      1.00000
    352       0.3560      1.00000
    353       0.3794      1.00000
    354       0.4008      1.00000
    355       0.4119      1.00000
    356       0.4501      1.00000
    357       0.4605      1.00000
    358       0.4862      1.00000
    359       0.4914      1.00000
    360       0.5336      1.00000
    361       0.5521      1.00000
    362       0.5603      1.00000
    363       0.5947      1.00000
    364       0.6267      1.00000
    365       0.6538      1.00000
    366       0.6626      1.00000
    367       0.6892      1.00000
    368       0.7163      1.00000
    369       0.7280      1.00000
    370       0.7478      1.00000
    371       0.7800      1.00000
    372       0.8009      1.00000
    373       0.8301      1.00000
    374       0.8434      1.00000
    375       0.9314      1.00000
    376       0.9345      1.00000
    377       1.0004      1.00000
    378       1.0347      1.00000
    379       1.0682      1.00000
    380       1.0785      1.00000
    381       1.0856      1.00000
    382       1.1348      1.00000
    383       1.1634      1.00000
    384       1.1818      1.00000
    385       1.1928      1.00000
    386       1.2184      1.00000
    387       1.2439      1.00000
    388       1.2623      1.00000
    389       1.2976      1.00000
    390       1.2983      1.00000
    391       1.3113      1.00000
    392       1.3242      1.00000
    393       1.3664      1.00000
    394       1.3713      1.00000
    395       1.3717      1.00000
    396       1.3885      1.00000
    397       1.3937      1.00000
    398       1.3970      1.00000
    399       1.4155      1.00000
    400       1.4220      1.00000
    401       1.4359      1.00000
    402       1.4423      1.00000
    403       1.4494      1.00000
    404       1.4859      1.00000
    405       1.5104      1.00000
    406       1.5468      1.00000
    407       1.5620      1.00000
    408       1.5898      1.00000
    409       1.6196      1.00000
    410       1.6449      1.00000
    411       1.6615      1.00000
    412       1.6829      1.00000
    413       1.7788      1.00000
    414       1.8629      1.00000
    415       1.9047      1.00000
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    417       1.9609      1.00000
    418       1.9759      1.00000
    419       1.9837      1.00000
    420       1.9892      1.00000
    421       2.0067      1.00000
    422       2.0258      1.00000
    423       2.0831      1.00000
    424       2.1299      1.00000
    425       2.1371      1.00000
    426       2.1555      1.00000
    427       5.0164      0.00000
    428       6.0218      0.00000
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    440       7.0586      0.00000
    441       7.0905      0.00000
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    443       7.1000      0.00000
    444       7.1108      0.00000
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    465       7.3995      0.00000
    466       7.4223      0.00000
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    472       7.5059      0.00000
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    500       7.9935      0.00000
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    504       8.1080      0.00000
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    565      10.1646      0.00000
    566      10.1986      0.00000
    567      10.2135      0.00000
    568      10.2312      0.00000
 Fermi energy:         2.3996855967

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4912      1.00000
      2     -58.4837      1.00000
      3     -58.4668      1.00000
      4     -58.4633      1.00000
      5     -58.4580      1.00000
      6     -58.4544      1.00000
      7     -58.4457      1.00000
      8     -58.4446      1.00000
      9     -58.4420      1.00000
     10     -58.4393      1.00000
     11     -58.4359      1.00000
     12     -58.4331      1.00000
     13     -58.4319      1.00000
     14     -58.4212      1.00000
     15     -58.4172      1.00000
     16     -58.4140      1.00000
     17     -58.4065      1.00000
     18     -58.3970      1.00000
     19     -58.3948      1.00000
     20     -58.3939      1.00000
     21     -58.3923      1.00000
     22     -58.3850      1.00000
     23     -58.3744      1.00000
     24     -58.3702      1.00000
     25     -58.3376      1.00000
     26     -58.3300      1.00000
     27     -58.3201      1.00000
     28     -58.1207      1.00000
     29     -58.1189      1.00000
     30     -58.0994      1.00000
     31     -58.0922      1.00000
     32     -58.0777      1.00000
     33     -58.0471      1.00000
     34     -58.0409      1.00000
     35     -58.0263      1.00000
     36     -33.3130      1.00000
     37     -33.2903      1.00000
     38     -33.2773      1.00000
     39     -33.2615      1.00000
     40     -33.2577      1.00000
     41     -33.2541      1.00000
     42     -33.2355      1.00000
     43     -33.2293      1.00000
     44     -33.2102      1.00000
     45     -33.2084      1.00000
     46     -33.2052      1.00000
     47     -33.2032      1.00000
     48     -33.2019      1.00000
     49     -33.1920      1.00000
     50     -33.1843      1.00000
     51     -33.1727      1.00000
     52     -33.1655      1.00000
     53     -33.1590      1.00000
     54     -33.1505      1.00000
     55     -33.1421      1.00000
     56     -33.1336      1.00000
     57     -33.1231      1.00000
     58     -33.1187      1.00000
     59     -33.1153      1.00000
     60     -33.1141      1.00000
     61     -33.1099      1.00000
     62     -33.0988      1.00000
     63     -33.0916      1.00000
     64     -33.0908      1.00000
     65     -33.0857      1.00000
     66     -33.0818      1.00000
     67     -33.0720      1.00000
     68     -33.0709      1.00000
     69     -33.0690      1.00000
     70     -33.0647      1.00000
     71     -33.0632      1.00000
     72     -33.0521      1.00000
     73     -33.0510      1.00000
     74     -33.0479      1.00000
     75     -33.0451      1.00000
     76     -33.0408      1.00000
     77     -33.0386      1.00000
     78     -33.0339      1.00000
     79     -33.0293      1.00000
     80     -33.0289      1.00000
     81     -33.0230      1.00000
     82     -33.0221      1.00000
     83     -33.0146      1.00000
     84     -33.0136      1.00000
     85     -33.0059      1.00000
     86     -32.9994      1.00000
     87     -32.9980      1.00000
     88     -32.9929      1.00000
     89     -32.9896      1.00000
     90     -32.9873      1.00000
     91     -32.9762      1.00000
     92     -32.9713      1.00000
     93     -32.9674      1.00000
     94     -32.9605      1.00000
     95     -32.9569      1.00000
     96     -32.9519      1.00000
     97     -32.9496      1.00000
     98     -32.9436      1.00000
     99     -32.9404      1.00000
    100     -32.9373      1.00000
    101     -32.9305      1.00000
    102     -32.9229      1.00000
    103     -32.9175      1.00000
    104     -32.9140      1.00000
    105     -32.9119      1.00000
    106     -32.9052      1.00000
    107     -32.9036      1.00000
    108     -32.9001      1.00000
    109     -32.8900      1.00000
    110     -32.8865      1.00000
    111     -32.8823      1.00000
    112     -32.8806      1.00000
    113     -32.8772      1.00000
    114     -32.8687      1.00000
    115     -32.8631      1.00000
    116     -32.8605      1.00000
    117     -32.8559      1.00000
    118     -32.8499      1.00000
    119     -32.8431      1.00000
    120     -32.8224      1.00000
    121     -32.7928      1.00000
    122     -32.7691      1.00000
    123     -32.7659      1.00000
    124     -32.7616      1.00000
    125     -32.7162      1.00000
    126     -32.7133      1.00000
    127     -32.7023      1.00000
    128     -32.6956      1.00000
    129     -32.6945      1.00000
    130     -32.6779      1.00000
    131     -32.6757      1.00000
    132     -32.6749      1.00000
    133     -32.6711      1.00000
    134     -32.6558      1.00000
    135     -32.6383      1.00000
    136     -32.6314      1.00000
    137     -32.6206      1.00000
    138     -32.6005      1.00000
    139     -32.5747      1.00000
    140     -32.5629      1.00000
    141     -26.6014      1.00000
    142     -17.1672      1.00000
    143     -16.8071      1.00000
    144     -16.8004      1.00000
    145     -16.7681      1.00000
    146     -16.7020      1.00000
    147     -16.5802      1.00000
    148     -16.5707      1.00000
    149     -16.5238      1.00000
    150     -16.5024      1.00000
    151     -16.4652      1.00000
    152     -16.4267      1.00000
    153     -16.2801      1.00000
    154     -16.2360      1.00000
    155     -16.2204      1.00000
    156     -16.1215      1.00000
    157     -16.0991      1.00000
    158     -16.0502      1.00000
    159     -15.9772      1.00000
    160     -15.9687      1.00000
    161     -15.9615      1.00000
    162     -15.9523      1.00000
    163     -15.9501      1.00000
    164     -15.9429      1.00000
    165     -15.9097      1.00000
    166     -15.9087      1.00000
    167     -15.8975      1.00000
    168     -15.8824      1.00000
    169     -15.8727      1.00000
    170     -15.8659      1.00000
    171     -15.8542      1.00000
    172     -15.8475      1.00000
    173     -15.8425      1.00000
    174     -15.8292      1.00000
    175     -15.8144      1.00000
    176     -15.8073      1.00000
    177     -15.7828      1.00000
    178     -15.7553      1.00000
    179     -15.7003      1.00000
    180     -15.6677      1.00000
    181     -15.6589      1.00000
    182     -15.6456      1.00000
    183     -15.6402      1.00000
    184     -15.6330      1.00000
    185     -15.6298      1.00000
    186     -15.6061      1.00000
    187     -15.5772      1.00000
    188     -15.5599      1.00000
    189     -15.5563      1.00000
    190     -15.5407      1.00000
    191     -15.5294      1.00000
    192     -15.5276      1.00000
    193     -15.5151      1.00000
    194     -15.4991      1.00000
    195     -15.4811      1.00000
    196     -15.4779      1.00000
    197     -15.4653      1.00000
    198     -15.4605      1.00000
    199     -15.4484      1.00000
    200     -15.4387      1.00000
    201     -15.4292      1.00000
    202     -15.4107      1.00000
    203     -15.4048      1.00000
    204     -15.3741      1.00000
    205     -15.3482      1.00000
    206     -15.3364      1.00000
    207     -15.3070      1.00000
    208     -15.1663      1.00000
    209     -15.1096      1.00000
    210     -15.0692      1.00000
    211     -15.0367      1.00000
    212     -13.2886      1.00000
    213      -6.4879      1.00000
    214      -6.1140      1.00000
    215      -4.3081      1.00000
    216      -3.0495      1.00000
    217      -3.0177      1.00000
    218      -3.0095      1.00000
    219      -2.9818      1.00000
    220      -2.9744      1.00000
    221      -2.9664      1.00000
    222      -2.9614      1.00000
    223      -2.9524      1.00000
    224      -2.9234      1.00000
    225      -2.9057      1.00000
    226      -2.9021      1.00000
    227      -2.8902      1.00000
    228      -2.8483      1.00000
    229      -2.8473      1.00000
    230      -2.8439      1.00000
    231      -2.8047      1.00000
    232      -2.7696      1.00000
    233      -2.7474      1.00000
    234      -2.7309      1.00000
    235      -2.6417      1.00000
    236      -2.5118      1.00000
    237      -2.4984      1.00000
    238      -2.4265      1.00000
    239      -2.3719      1.00000
    240      -2.3680      1.00000
    241      -2.3251      1.00000
    242      -2.3180      1.00000
    243      -2.2623      1.00000
    244      -2.1709      1.00000
    245      -2.1474      1.00000
    246      -2.1355      1.00000
    247      -2.0918      1.00000
    248      -1.9826      1.00000
    249      -1.9801      1.00000
    250      -1.9740      1.00000
    251      -1.9326      1.00000
    252      -1.9270      1.00000
    253      -1.9221      1.00000
    254      -1.9095      1.00000
    255      -1.9052      1.00000
    256      -1.9017      1.00000
    257      -1.8851      1.00000
    258      -1.8809      1.00000
    259      -1.8670      1.00000
    260      -1.8584      1.00000
    261      -1.8316      1.00000
    262      -1.8133      1.00000
    263      -1.7854      1.00000
    264      -1.7799      1.00000
    265      -1.7626      1.00000
    266      -1.7436      1.00000
    267      -1.7197      1.00000
    268      -1.7148      1.00000
    269      -1.7024      1.00000
    270      -1.6644      1.00000
    271      -1.6510      1.00000
    272      -1.6416      1.00000
    273      -1.6389      1.00000
    274      -1.6068      1.00000
    275      -1.5979      1.00000
    276      -1.5750      1.00000
    277      -1.5659      1.00000
    278      -1.4607      1.00000
    279      -1.4403      1.00000
    280      -1.4232      1.00000
    281      -1.4069      1.00000
    282      -1.3639      1.00000
    283      -1.3563      1.00000
    284      -1.3208      1.00000
    285      -1.2991      1.00000
    286      -1.2920      1.00000
    287      -1.2643      1.00000
    288      -1.2583      1.00000
    289      -1.2354      1.00000
    290      -1.2282      1.00000
    291      -1.2172      1.00000
    292      -1.2099      1.00000
    293      -1.1867      1.00000
    294      -1.1735      1.00000
    295      -1.1578      1.00000
    296      -1.1501      1.00000
    297      -1.1299      1.00000
    298      -1.1274      1.00000
    299      -1.1124      1.00000
    300      -1.0999      1.00000
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    302      -1.0774      1.00000
    303      -1.0615      1.00000
    304      -1.0523      1.00000
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    315      -0.9031      1.00000
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    438       6.9777      0.00000
    439       6.9943      0.00000
    440       7.0586      0.00000
    441       7.0905      0.00000
    442       7.0932      0.00000
    443       7.0989      0.00000
    444       7.1113      0.00000
    445       7.1149      0.00000
    446       7.1302      0.00000
    447       7.1401      0.00000
    448       7.1524      0.00000
    449       7.1557      0.00000
    450       7.1747      0.00000
    451       7.1885      0.00000
    452       7.1995      0.00000
    453       7.2082      0.00000
    454       7.2269      0.00000
    455       7.2597      0.00000
    456       7.2658      0.00000
    457       7.2726      0.00000
    458       7.2770      0.00000
    459       7.2909      0.00000
    460       7.3058      0.00000
    461       7.3250      0.00000
    462       7.3531      0.00000
    463       7.3591      0.00000
    464       7.3901      0.00000
    465       7.3992      0.00000
    466       7.4222      0.00000
    467       7.4347      0.00000
    468       7.4399      0.00000
    469       7.4626      0.00000
    470       7.4710      0.00000
    471       7.4894      0.00000
    472       7.5066      0.00000
    473       7.5112      0.00000
    474       7.5406      0.00000
    475       7.5540      0.00000
    476       7.5612      0.00000
    477       7.5743      0.00000
    478       7.5968      0.00000
    479       7.6062      0.00000
    480       7.6117      0.00000
    481       7.6260      0.00000
    482       7.6296      0.00000
    483       7.6626      0.00000
    484       7.6737      0.00000
    485       7.6907      0.00000
    486       7.7200      0.00000
    487       7.7368      0.00000
    488       7.7621      0.00000
    489       7.7776      0.00000
    490       7.8669      0.00000
    491       7.8735      0.00000
    492       7.8778      0.00000
    493       7.8832      0.00000
    494       7.9097      0.00000
    495       7.9208      0.00000
    496       7.9519      0.00000
    497       7.9605      0.00000
    498       7.9694      0.00000
    499       7.9795      0.00000
    500       7.9934      0.00000
    501       8.0203      0.00000
    502       8.0399      0.00000
    503       8.0558      0.00000
    504       8.1060      0.00000
    505       8.1684      0.00000
    506       8.2416      0.00000
    507       8.2807      0.00000
    508       8.2845      0.00000
    509       8.3012      0.00000
    510       8.3423      0.00000
    511       8.3461      0.00000
    512       8.3789      0.00000
    513       8.3811      0.00000
    514       8.3872      0.00000
    515       8.4049      0.00000
    516       8.4283      0.00000
    517       8.4577      0.00000
    518       8.4704      0.00000
    519       8.4799      0.00000
    520       8.5034      0.00000
    521       8.5741      0.00000
    522       8.5947      0.00000
    523       8.5970      0.00000
    524       8.6531      0.00000
    525       8.6630      0.00000
    526       8.7351      0.00000
    527       8.8302      0.00000
    528       8.8461      0.00000
    529       8.8809      0.00000
    530       8.9009      0.00000
    531       8.9472      0.00000
    532       8.9844      0.00000
    533       9.0132      0.00000
    534       9.0279      0.00000
    535       9.0557      0.00000
    536       9.1123      0.00000
    537       9.1518      0.00000
    538       9.1912      0.00000
    539       9.1968      0.00000
    540       9.2240      0.00000
    541       9.2313      0.00000
    542       9.2644      0.00000
    543       9.2742      0.00000
    544       9.3525      0.00000
    545       9.3639      0.00000
    546       9.5029      0.00000
    547       9.5352      0.00000
    548       9.6917      0.00000
    549       9.7116      0.00000
    550       9.7830      0.00000
    551       9.8240      0.00000
    552       9.8266      0.00000
    553       9.8484      0.00000
    554       9.8898      0.00000
    555       9.9011      0.00000
    556       9.9192      0.00000
    557       9.9314      0.00000
    558       9.9650      0.00000
    559       9.9815      0.00000
    560      10.0107      0.00000
    561      10.0611      0.00000
    562      10.0666      0.00000
    563      10.0949      0.00000
    564      10.1436      0.00000
    565      10.1638      0.00000
    566      10.1985      0.00000
    567      10.2141      0.00000
    568      10.2317      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.836 -19.138   0.021   0.009  -0.001  -0.027  -0.010   0.001
-19.138   7.110   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.108   0.042  -0.004   7.510  -0.030   0.003
  0.009   0.003   0.042 -23.157  -0.001  -0.030   7.546   0.001
 -0.001  -0.000  -0.004  -0.001 -23.160   0.003   0.001   7.548
 -0.027   0.002   7.510  -0.030   0.003   6.411   0.012  -0.001
 -0.010   0.001  -0.030   7.546   0.001   0.012   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.548  -0.001  -0.001   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.011  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.049  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.836 -19.137   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.137   7.110   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.004   7.510  -0.030   0.003
  0.009   0.003   0.042 -23.157  -0.001  -0.030   7.546   0.001
 -0.001  -0.000  -0.004  -0.001 -23.159   0.003   0.001   7.548
 -0.028   0.002   7.510  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.546   0.001   0.012   6.395  -0.000
  0.001  -0.000   0.003   0.001   7.548  -0.001  -0.000   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.000  -0.031   0.002  -0.034   0.014
 -0.135   1.564  -0.005  -0.001   0.000  -0.117  -0.011   0.003  -0.039   0.513  -0.293   0.011  -0.307   0.025  -0.319   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.042   0.002   0.093  -0.004   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.026  -0.452   0.209   0.010   0.449  -0.017   0.289  -0.129
 -0.000  -0.011   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.036   0.057  -0.005   0.302  -0.006   0.021  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.047   0.011  -0.009   0.315  -0.012  -0.037  -0.007   0.006
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.047   3.158  -0.058   0.067   0.587   0.180  -1.884   0.034  -0.046
  0.037   0.513  -0.081   0.001   0.002  -0.452  -0.036   0.011  -0.058   4.284  -0.622  -0.043  -1.326   0.034  -2.665   0.389
 -0.015  -0.293   0.042   0.017  -0.002   0.209   0.057  -0.009   0.067  -0.622   8.522   0.051   0.509  -0.047   0.385  -5.549
 -0.000   0.011   0.002  -0.001   0.048   0.010  -0.005   0.315   0.587  -0.043   0.051   3.264   0.054  -0.374   0.025  -0.035
 -0.031  -0.307   0.093   0.062  -0.003   0.449   0.302  -0.012   0.180  -1.326   0.509   0.054  10.427  -0.124   0.862  -0.351
  0.002   0.025  -0.004  -0.002  -0.019  -0.017  -0.006  -0.037  -1.884   0.034  -0.047  -0.374  -0.124   1.130  -0.021   0.033
 -0.034  -0.319   0.071  -0.002  -0.002   0.289   0.021  -0.007   0.034  -2.665   0.385   0.025   0.862  -0.021   1.684  -0.253
  0.014   0.192  -0.036  -0.015   0.001  -0.129  -0.035   0.006  -0.046   0.389  -5.549  -0.035  -0.351   0.033  -0.253   3.656
  0.000  -0.008  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.376   0.026  -0.035  -2.074  -0.036   0.243  -0.016   0.025
  0.027   0.193  -0.078  -0.055   0.002  -0.284  -0.208   0.008  -0.124   0.859  -0.353  -0.036  -6.910   0.086  -0.577   0.249
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.695  10.243
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.232   6.316   1.696  10.244
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.165
    9        2.251   6.326   1.769  10.347
   10        2.235   6.315   1.675  10.225
   11        2.231   6.302   1.673  10.206
   12        2.230   6.321   1.626  10.177
   13        2.231   6.323   1.623  10.178
   14        2.230   6.319   1.618  10.167
   15        2.229   6.316   1.625  10.169
   16        2.229   6.319   1.617  10.165
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.658  10.230
   19        2.233   6.327   1.651  10.212
   20        2.233   6.326   1.630  10.189
   21        2.233   6.326   1.631  10.190
   22        2.228   6.314   1.617  10.159
   23        2.228   6.314   1.614  10.156
   24        2.234   6.328   1.650  10.211
   25        2.229   6.318   1.612  10.160
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.774  10.354
   28        2.229   6.316   1.625  10.170
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.681  10.216
   31        2.230   6.319   1.618  10.167
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.672  10.222
   34        2.229   6.318   1.617  10.164
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.529   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.550   0.000   5.126
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.553   0.000   5.129
   45        1.618   3.348   0.000   4.967
   46        1.596   3.496   0.000   5.093
   47        1.583   3.563   0.000   5.146
   48        1.575   3.549   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.131
   52        1.576   3.553   0.000   5.128
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.124
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.529   0.000   5.109
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.620   3.341   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.496   0.000   5.092
   70        1.576   3.553   0.000   5.129
   71        1.574   3.549   0.000   5.123
   72        1.577   3.551   0.000   5.128
   73        1.578   3.557   0.000   5.135
   74        1.575   3.551   0.000   5.127
   75        1.575   3.545   0.000   5.120
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.126
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.577   3.553   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.550   0.000   5.126
   96        1.578   3.558   0.000   5.135
   97        1.576   3.554   0.000   5.131
   98        1.576   3.550   0.000   5.125
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.578   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.294  57.821 725.947



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.002  -0.000   0.001
 
    CHARGE:  cpu time    0.1203: real time    0.1245
    FORLOC:  cpu time    0.0328: real time    0.0334
    FORHF :  cpu time  113.4550: real time  115.3766
    FORNL :  cpu time    0.7916: real time    0.8000
    STRESS:  cpu time    2.6926: real time    2.7184
    FORCOR:  cpu time    0.3463: real time    0.3480
    FORHAR:  cpu time    0.0438: real time    0.0450
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21472.09014-21472.45303-14976.97723   212.19103   293.19192   279.99208
  Hartree  7283.21074  7283.96350 11513.51166    88.90617   182.42500   176.59267
  E(xc)   -3311.05184 -3311.03333 -3309.94591     0.38004     0.21208     0.19127
  Local     -93.69287   -93.97903-10765.85710  -277.70855  -467.24781  -448.83722
  n-local -1039.60482 -1039.51001 -1036.23298    -2.63412    -2.12881    -2.08037
  augment  2306.38949  2306.31648  2302.07209    -1.26953     0.09538     0.08288
  Kinetic 15837.16195 15835.70335 15789.27457   -19.18200    -4.86142    -4.28337
  Fock    -2681.59664 -2681.44807 -2681.28094    -0.70340    -0.89001    -0.83155
  -------------------------------------------------------------------------------------
  Total      -2.03091    -3.19691     3.80738    -0.02036     0.79633     0.82638
  in kB      -2.65011    -4.17161     4.96821    -0.02657     1.03912     1.07834
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.896E+02 -.426E+01   0.119E+02 -.905E+02 0.455E+01   0.831E-01 -.265E+01 -.525E+00   -.917E-04 0.928E-03 -.662E-02
   0.147E+02 -.192E+03 0.149E+02   -.148E+02 0.189E+03 -.164E+02   -.685E-01 -.205E+01 -.157E+01   0.329E-02 -.141E-01 -.346E-02
   0.190E+03 -.137E+02 -.163E+02   -.187E+03 0.139E+02 0.179E+02   0.198E+01 0.912E-01 0.163E+01   -.760E-02 0.176E-01 0.228E-02
   0.308E+02 0.525E+02 0.242E+01   -.308E+02 -.524E+02 -.240E+01   0.435E-01 -.125E-01 0.117E+00   0.214E-02 0.284E-02 -.968E-03
   0.448E+02 -.456E+02 0.131E-01   -.446E+02 0.453E+02 -.400E-01   0.311E+00 -.263E+00 0.385E-01   0.122E-02 -.345E-02 0.181E-02
   -.908E+02 0.864E+01 0.315E+01   0.917E+02 -.864E+01 -.355E+01   0.260E+01 -.818E-01 0.507E+00   0.881E-02 0.481E-02 -.246E-02
   -.173E+02 0.158E+02 -.838E+00   0.176E+02 -.161E+02 0.813E+00   0.321E+00 -.245E+00 0.227E-02   0.794E-02 0.138E-02 -.684E-03
   -.538E+02 -.311E+02 -.243E+01   0.538E+02 0.312E+02 0.243E+01   0.311E-01 0.491E-02 -.778E-01   0.523E-02 -.627E-02 0.403E-02
   0.154E+02 0.795E+01 -.296E+03   -.158E+02 -.720E+01 0.293E+03   -.348E+00 0.151E+01 -.157E+01   -.794E-04 0.254E-02 -.777E-02
   -.142E+01 0.792E+02 -.152E+03   0.129E+01 -.812E+02 0.153E+03   -.119E+00 -.169E+01 0.115E+01   -.167E-02 0.119E-01 -.107E-01
   -.264E+01 -.105E+03 -.429E+02   0.239E+01 0.102E+03 0.419E+02   -.202E+00 -.234E+01 -.159E+00   0.376E-02 -.641E-02 -.344E-02
   0.455E+02 -.321E+02 -.461E+02   -.454E+02 0.321E+02 0.464E+02   -.118E+00 0.112E-02 0.879E-01   -.116E-02 -.564E-02 -.849E-02
   0.412E+02 0.301E+02 -.622E+02   -.414E+02 -.301E+02 0.619E+02   -.655E-01 -.142E+00 -.382E+00   -.115E-01 0.499E-02 -.125E-03
   0.251E+02 0.593E+01 -.173E+02   -.250E+02 -.594E+01 0.173E+02   0.160E+00 -.676E-01 -.468E-02   0.854E-02 -.491E-02 0.172E-02
   -.454E+02 -.225E+02 -.302E+02   0.453E+02 0.225E+02 0.306E+02   -.955E-02 0.179E-01 0.336E+00   0.265E-03 0.131E-02 -.270E-02
   -.200E+02 0.222E+02 -.316E+02   0.202E+02 -.224E+02 0.316E+02   0.598E-01 -.147E+00 -.881E-01   0.256E-02 0.128E-01 0.180E-02
   -.242E+02 0.863E+00 -.999E+01   0.241E+02 -.871E+00 0.100E+02   0.990E-02 -.699E-01 0.122E+00   0.617E-02 -.212E-02 0.276E-02
   0.287E+02 -.294E+02 0.688E+00   -.279E+02 0.286E+02 -.742E+00   0.542E+00 -.546E+00 -.438E-01   -.486E-02 -.749E-02 -.303E-02
   -.247E+01 0.215E+02 0.744E+01   0.192E+01 -.206E+02 -.706E+01   -.975E+00 0.645E+00 0.292E+00   -.132E-02 0.112E-01 -.544E-02
   0.214E+02 -.224E+01 -.289E+01   -.214E+02 0.218E+01 0.288E+01   0.618E-01 -.729E-01 0.144E+00   0.117E-02 -.956E-02 0.264E-02
   0.734E+01 -.226E+02 0.597E+01   -.729E+01 0.226E+02 -.595E+01   0.109E+00 -.209E-01 -.109E+00   -.704E-03 0.393E-02 -.379E-02
   0.338E+01 0.239E+02 0.173E+02   -.351E+01 -.237E+02 -.171E+02   -.132E+00 0.219E+00 0.158E+00   -.508E-02 0.900E-02 0.300E-02
   0.965E+00 0.133E+01 -.101E+01   -.875E+00 -.143E+01 0.985E+00   0.112E+00 -.103E-01 -.849E-02   0.192E-02 -.779E-02 0.278E-02
   -.180E+02 -.549E+00 -.474E+01   0.171E+02 0.111E+01 0.428E+01   -.671E+00 0.829E+00 -.250E+00   -.765E-02 0.200E-03 0.327E-02
   -.226E+01 0.482E+01 0.217E+01   0.248E+01 -.503E+01 -.215E+01   0.659E-01 -.162E+00 0.243E-01   -.213E-02 0.157E-01 0.132E-03
   -.212E+02 0.103E-01 -.170E+02   0.210E+02 0.798E-01 0.168E+02   -.154E+00 0.985E-01 -.183E+00   0.918E-02 -.861E-02 0.441E-03
   -.973E+01 -.145E+02 0.295E+03   0.904E+01 0.150E+02 -.293E+03   -.148E+01 0.330E+00 0.147E+01   0.146E-02 0.330E-02 0.226E-02
   0.212E+02 0.502E+02 0.294E+02   -.211E+02 -.501E+02 -.298E+02   0.428E-01 0.400E-01 -.373E+00   0.790E-03 -.369E-02 -.478E-02
   0.303E+02 -.462E+02 0.462E+02   -.303E+02 0.461E+02 -.464E+02   0.391E-01 0.814E-01 -.140E+00   0.302E-02 -.179E-01 -.274E-02
   0.112E+03 0.512E+00 0.397E+02   -.109E+03 -.325E+00 -.387E+02   0.248E+01 0.201E+00 0.707E-01   0.186E-02 0.435E-02 -.284E-02
   -.589E+00 0.237E+02 0.896E+01   0.567E+00 -.238E+02 -.898E+01   0.143E+00 0.458E-03 -.166E+00   0.390E-02 -.581E-02 0.437E-02
   -.443E+01 -.255E+02 0.170E+02   0.445E+01 0.255E+02 -.169E+02   0.106E+00 -.171E+00 -.915E-02   0.866E-03 -.100E-01 -.368E-03
   -.831E+02 0.149E+01 0.150E+03   0.850E+02 -.136E+01 -.152E+03   0.166E+01 0.788E-01 -.118E+01   0.205E-02 0.664E-02 0.105E-01
   -.224E+02 0.206E+02 0.326E+02   0.225E+02 -.209E+02 -.325E+02   0.261E+00 -.212E+00 0.787E-01   0.311E-02 0.882E-03 0.426E-02
   -.303E+02 -.400E+02 0.632E+02   0.303E+02 0.402E+02 -.630E+02   0.163E+00 0.670E-01 0.374E+00   -.363E-03 -.667E-02 0.681E-02
   0.980E+01 0.886E+01 -.133E+03   -.102E+02 -.800E+01 0.137E+03   0.342E+00 -.785E+00 -.330E+01   -.925E-02 0.751E-02 -.130E-01
   0.878E+00 0.925E+02 0.757E+02   -.101E+01 -.102E+03 -.828E+02   0.116E+00 0.788E+01 0.623E+01   0.419E-02 0.221E-02 -.932E-02
   0.912E+01 -.376E+02 0.672E+02   -.915E+01 0.353E+02 -.754E+02   0.299E-01 0.201E+01 0.718E+01   0.452E-02 0.116E-02 0.295E-02
   0.495E+02 -.385E+01 0.624E+02   -.507E+02 0.378E+01 -.699E+02   0.101E+01 0.594E-01 0.650E+01   -.215E-02 0.594E-02 -.519E-02
   0.112E+02 0.182E+02 0.864E+02   -.109E+02 -.187E+02 -.936E+02   -.226E+00 0.503E+00 0.632E+01   -.919E-02 -.601E-03 0.853E-03
   0.841E+01 -.103E+02 0.877E+02   -.754E+01 0.101E+02 -.951E+02   -.759E+00 0.160E+00 0.642E+01   -.416E-02 -.748E-03 -.684E-02
   -.329E+02 0.333E+01 0.716E+02   0.331E+02 -.328E+01 -.784E+02   -.161E+00 -.458E-01 0.598E+01   0.453E-02 0.445E-02 -.253E-02
   -.104E+02 0.143E+02 0.957E+02   0.104E+02 -.149E+02 -.103E+03   -.117E-01 0.559E+00 0.653E+01   0.311E-02 0.620E-02 0.213E-02
   -.156E+02 -.127E+02 0.931E+02   0.153E+02 0.126E+02 -.101E+03   0.315E+00 0.292E-01 0.665E+01   0.353E-02 -.711E-02 0.745E-03
   0.180E+03 0.789E+02 -.105E+02   -.220E+03 -.116E+03 0.549E+01   0.345E+02 0.324E+02 0.432E+01   0.133E-01 -.541E-03 -.135E-01
   -.255E+02 0.277E+03 -.179E+03   0.262E+02 -.295E+03 0.191E+03   -.648E+00 0.165E+02 -.110E+02   -.505E-03 0.923E-02 -.266E-02
   0.374E+00 0.545E+02 -.748E+02   -.402E+00 -.642E+02 0.799E+02   0.312E-01 0.848E+01 -.440E+01   -.112E-02 -.368E-02 -.237E-02
   0.635E+02 -.317E+02 -.121E+03   -.660E+02 0.312E+02 0.129E+03   0.222E+01 0.498E+00 -.678E+01   -.481E-02 -.319E-02 0.464E-02
   0.866E+02 0.382E+02 -.121E+03   -.900E+02 -.376E+02 0.128E+03   0.299E+01 -.518E+00 -.618E+01   -.914E-02 0.228E-02 0.999E-03
   0.183E+02 0.748E+01 -.101E+03   -.190E+02 -.819E+01 0.109E+03   0.603E+00 0.632E+00 -.652E+01   0.339E-02 -.306E-03 0.346E-02
   -.304E+02 -.237E+02 -.107E+03   0.289E+02 0.242E+02 0.115E+03   0.130E+01 -.417E+00 -.666E+01   -.899E-02 0.582E-03 0.222E-02
   -.195E+02 0.284E+02 -.103E+03   0.184E+02 -.291E+02 0.110E+03   0.938E+00 0.564E+00 -.610E+01   0.685E-02 0.459E-02 0.411E-02
   -.152E+02 0.390E+01 -.106E+03   0.153E+02 -.458E+01 0.114E+03   -.865E-01 0.599E+00 -.682E+01   0.482E-02 -.716E-02 0.518E-02
   -.930E+01 -.865E+01 0.139E+03   0.835E+01 0.888E+01 -.144E+03   0.811E+00 -.199E+00 0.387E+01   -.839E-02 0.275E-02 0.849E-02
   -.619E+01 0.341E+02 -.705E+02   0.648E+01 -.343E+02 0.773E+02   -.274E+00 0.193E+00 -.586E+01   0.162E-02 -.120E-01 -.353E-04
   0.272E+01 -.499E+02 -.624E+02   -.256E+01 0.511E+02 0.698E+02   -.145E+00 -.970E+00 -.647E+01   -.634E-03 -.134E-01 -.310E-03
   0.352E+02 -.826E+01 -.677E+02   -.325E+02 0.822E+01 0.759E+02   -.232E+01 0.369E-01 -.719E+01   -.145E-01 0.130E-02 -.307E-02
   0.114E+02 0.158E+02 -.934E+02   -.111E+02 -.153E+02 0.101E+03   -.227E+00 -.381E+00 -.670E+01   -.924E-03 0.346E-02 -.122E-02
   0.911E+01 -.885E+01 -.888E+02   -.881E+01 0.802E+01 0.962E+02   -.251E+00 0.724E+00 -.649E+01   -.131E-02 -.669E-02 -.335E-03
   -.953E+02 -.127E+01 -.752E+02   0.105E+03 0.138E+01 0.822E+02   -.818E+01 -.991E-01 -.611E+01   -.652E-02 0.653E-02 0.717E-02
   -.167E+02 0.112E+02 -.958E+02   0.177E+02 -.113E+02 0.103E+03   -.805E+00 0.907E-01 -.661E+01   0.452E-03 0.726E-02 0.178E-02
   -.189E+02 -.916E+01 -.867E+02   0.196E+02 0.875E+01 0.940E+02   -.618E+00 0.374E+00 -.634E+01   0.111E-01 -.109E-01 0.143E-02
   -.799E+02 -.186E+03 -.277E+01   0.116E+03 0.227E+03 0.801E+01   -.316E+02 -.357E+02 -.453E+01   -.716E-02 0.682E-02 -.742E-03
   0.228E+02 0.325E+02 0.108E+03   -.232E+02 -.312E+02 -.116E+03   0.356E+00 -.113E+01 0.670E+01   -.415E-03 0.266E-02 -.598E-02
   0.301E+02 -.629E+02 0.121E+03   -.294E+02 0.654E+02 -.128E+03   -.628E+00 -.210E+01 0.684E+01   0.174E-03 -.126E-01 0.257E-02
   -.505E+02 -.566E+00 0.746E+02   0.600E+02 0.571E+00 -.797E+02   -.826E+01 -.272E-01 0.444E+01   -.704E-02 0.141E-01 0.556E-02
   -.422E+01 0.159E+02 0.106E+03   0.504E+01 -.161E+02 -.114E+03   -.712E+00 0.248E+00 0.684E+01   0.803E-04 -.899E-02 -.136E-03
   -.846E+01 -.192E+02 0.101E+03   0.936E+01 0.200E+02 -.109E+03   -.781E+00 -.694E+00 0.654E+01   0.414E-02 -.363E-02 0.512E-04
   -.276E+03 0.257E+02 0.177E+03   0.295E+03 -.266E+02 -.190E+03   -.164E+02 0.727E+00 0.110E+02   -.819E-02 0.211E-02 0.628E-02
   -.296E+02 0.198E+02 0.102E+03   0.305E+02 -.188E+02 -.109E+03   -.729E+00 -.833E+00 0.605E+01   0.586E-02 -.337E-03 0.380E-02
   -.392E+02 -.890E+02 0.120E+03   0.387E+02 0.926E+02 -.127E+03   0.393E+00 -.316E+01 0.609E+01   0.538E-03 0.312E-02 -.391E-02
   0.171E+01 -.479E+02 0.173E+03   -.805E+00 0.495E+02 -.182E+03   -.808E+00 -.135E+01 0.846E+01   0.114E-01 0.161E-02 -.374E-02
   -.146E+02 0.335E+02 0.163E+03   0.165E+02 -.331E+02 -.170E+03   -.172E+01 -.312E+00 0.666E+01   0.379E-02 -.796E-03 0.717E-02
   0.123E+02 0.385E+00 0.103E+03   -.125E+02 0.210E-01 -.109E+03   0.172E+00 -.327E+00 0.526E+01   0.634E-03 -.103E-01 -.475E-02
   0.347E+02 -.206E+02 0.124E+03   -.370E+02 0.205E+02 -.132E+03   0.204E+01 0.926E-01 0.708E+01   -.141E-02 -.123E-03 -.275E-02
   0.386E+02 0.160E+02 0.105E+03   -.411E+02 -.156E+02 -.112E+03   0.225E+01 -.382E+00 0.566E+01   0.190E-02 0.567E-02 0.247E-02
   0.856E+00 0.481E+01 0.102E+03   -.126E+01 -.509E+01 -.109E+03   0.368E+00 0.224E+00 0.601E+01   -.642E-02 -.266E-03 0.504E-02
   -.165E+02 -.313E+02 0.158E+03   0.155E+02 0.323E+02 -.167E+03   0.868E+00 -.879E+00 0.764E+01   -.690E-02 -.258E-02 0.367E-02
   -.468E-01 0.314E+02 0.129E+03   -.191E+01 -.321E+02 -.136E+03   0.172E+01 0.630E+00 0.555E+01   -.409E-02 0.826E-02 0.201E-02
   -.900E+01 0.269E+01 0.114E+03   0.893E+01 -.282E+01 -.122E+03   0.631E-01 0.119E+00 0.679E+01   0.267E-02 -.104E-01 0.814E-02
   -.207E+02 -.101E+02 -.133E+03   0.223E+02 0.108E+02 0.148E+03   -.136E+01 -.602E+00 -.128E+02   -.720E-02 0.341E-02 0.321E-02
   0.461E+01 0.425E+01 -.727E+02   -.440E+01 -.348E+01 0.774E+02   -.187E+00 -.624E+00 -.414E+01   -.346E-03 -.139E-02 0.283E-02
   0.113E+02 0.415E+01 -.877E+02   -.114E+02 -.524E+01 0.939E+02   0.294E-01 0.947E+00 -.538E+01   0.747E-02 -.896E-02 0.403E-02
   0.221E+02 -.894E+01 -.916E+02   -.229E+02 0.936E+01 0.997E+02   0.710E+00 -.352E+00 -.706E+01   0.151E-02 0.624E-02 0.269E-02
   -.506E+01 0.620E+01 -.909E+02   0.558E+01 -.586E+01 0.975E+02   -.448E+00 -.284E+00 -.575E+01   -.477E-02 -.345E-02 0.274E-02
   -.606E+01 -.371E+01 -.990E+02   0.655E+01 0.368E+01 0.106E+03   -.443E+00 0.262E-01 -.649E+01   0.808E-02 -.473E-02 -.201E-02
   -.382E+00 -.157E+02 -.649E+02   0.391E+00 0.172E+02 0.699E+02   -.252E-01 -.132E+01 -.434E+01   0.392E-02 0.657E-02 0.776E-02
   -.476E+01 0.884E+01 -.102E+03   0.482E+01 -.914E+01 0.109E+03   -.596E-01 0.267E+00 -.661E+01   0.821E-02 -.194E-02 -.186E-02
   -.587E+01 -.174E+02 -.115E+03   0.569E+01 0.191E+02 0.124E+03   0.155E+00 -.145E+01 -.782E+01   -.470E-02 -.840E-02 0.510E-02
   0.459E+02 -.295E+01 -.170E+03   -.475E+02 0.211E+01 0.180E+03   0.141E+01 0.740E+00 -.838E+01   -.799E-03 -.320E-02 -.640E-02
   0.309E+02 0.160E+02 -.158E+03   -.320E+02 -.150E+02 0.167E+03   0.103E+01 -.877E+00 -.770E+01   -.670E-02 0.116E-01 -.213E-02
   0.196E+02 -.326E+02 -.125E+03   -.195E+02 0.349E+02 0.133E+03   -.123E+00 -.197E+01 -.708E+01   -.111E-02 -.616E-02 0.106E-02
   0.609E+00 -.128E+02 -.103E+03   -.111E+01 0.130E+02 0.109E+03   0.450E+00 -.154E+00 -.533E+01   0.842E-03 -.831E-02 -.263E-02
   0.949E+00 0.813E+01 -.112E+03   -.116E+01 -.798E+01 0.120E+03   0.186E+00 -.157E+00 -.667E+01   0.878E-03 0.157E-01 0.110E-02
   -.386E+01 -.176E+00 -.101E+03   0.414E+01 0.532E+00 0.108E+03   -.255E+00 -.323E+00 -.608E+01   0.296E-02 -.737E-03 0.542E-02
   -.327E+02 0.130E+02 -.163E+03   0.324E+02 -.148E+02 0.171E+03   0.315E+00 0.163E+01 -.673E+01   -.561E-02 -.523E-02 0.374E-02
   -.297E+02 -.164E+01 -.130E+03   0.302E+02 0.365E+01 0.137E+03   -.440E+00 -.179E+01 -.566E+01   -.135E-03 0.157E-01 -.313E-02
   -.150E+02 -.355E+02 -.105E+03   0.146E+02 0.378E+02 0.111E+03   0.329E+00 -.204E+01 -.557E+01   0.954E-02 -.487E-02 -.447E-03
   0.894E+01 0.220E+02 0.135E+03   -.970E+01 -.238E+02 -.150E+03   0.676E+00 0.154E+01 0.128E+02   -.249E-02 0.480E-02 0.615E-02
   0.184E+02 -.313E+01 0.669E+02   -.203E+02 0.351E+01 -.720E+02   0.163E+01 -.347E+00 0.444E+01   -.380E-02 0.985E-02 -.174E-02
   0.570E+01 -.188E+02 0.932E+02   -.583E+01 0.195E+02 -.101E+03   0.110E+00 -.582E+00 0.713E+01   0.238E-02 -.696E-02 -.739E-02
   -.402E+01 -.106E+02 0.896E+02   0.505E+01 0.105E+02 -.959E+02   -.885E+00 0.111E+00 0.549E+01   -.151E-02 -.333E-02 -.817E-02
   0.192E+02 0.822E+01 0.116E+03   -.211E+02 -.817E+01 -.125E+03   0.169E+01 -.474E-01 0.784E+01   -.262E-02 0.217E-02 -.501E-02
   0.191E+01 0.618E+01 0.995E+02   -.172E+01 -.659E+01 -.107E+03   -.149E+00 0.360E+00 0.653E+01   0.176E-02 0.778E-03 0.920E-03
   -.296E+01 -.637E+01 0.732E+02   0.204E+01 0.626E+01 -.780E+02   0.798E+00 0.102E+00 0.421E+01   -.498E-03 0.312E-02 0.511E-03
   -.680E+01 0.715E+01 0.102E+03   0.689E+01 -.735E+01 -.109E+03   -.905E-01 0.169E+00 0.647E+01   0.319E-02 0.530E-02 -.198E-02
   -.821E+01 0.659E+01 0.904E+02   0.817E+01 -.716E+01 -.970E+02   0.560E-01 0.502E+00 0.569E+01   -.373E-02 -.575E-02 0.530E-02
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.266E+02 -.955E+00   -.458E-12 -.213E-13 -.412E-12   -.107E+02 0.107E+02 0.338E+00   0.916E-02 0.124E-02 0.463E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02395      5.49311      2.37383        -0.001283     -0.026214     -0.006667
      0.01378      9.19865      2.42772        -0.010209      0.005144      0.000377
      4.03040      1.90066      2.34706        -0.021543     -0.016258     -0.007498
      3.79132      5.65607      2.39159         0.007296      0.010122      0.001549
      3.80103      9.43729      2.38951        -0.018900     -0.011236     -0.004894
      7.73169      1.89192      2.40127         0.032205      0.026859     -0.020088
      7.58833      5.65342      2.39188        -0.015784     -0.022646     -0.007221
      7.57973      9.44983      2.38766         0.016994     -0.003446      0.036883
     11.27559      0.04167      9.31466         0.006841      0.001868      0.010436
     11.29184      3.60255      0.06121         0.017392     -0.011524      0.019357
     -0.00416      7.46903     -0.01480        -0.002645     -0.002981      0.001394
      3.77481     -0.00023     -0.01066         0.010043      0.014661      0.024875
      3.76309      3.77757      9.55810         0.000954      0.007037     -0.004982
      3.80137      7.55392      0.00599        -0.021192     -0.016613      0.002835
      7.52940      0.01070      0.00248        -0.015118      0.007713      0.000612
      7.55510      3.77414     -0.00511         0.000106     -0.006719      0.009425
      7.56645      7.55710      0.01451        -0.039341     -0.023857     -0.013758
      1.95141     11.26327      7.17772         0.026472      0.000702     -0.026591
      1.83105      3.87805      7.25301         0.035702      0.008468     -0.017344
      1.90512      7.56328      7.21418        -0.013829     -0.034202     -0.008001
      5.65462      0.01010      7.14158         0.023135      0.004105     -0.031013
      5.64777      3.80175      7.19072        -0.012403     -0.006546     -0.016401
      5.68351      7.55516      7.18017        -0.013485     -0.005646      0.013430
      9.33859      0.06246      7.10692         0.019475     -0.007386     -0.014034
      9.43126      3.78281      7.18033         0.016202      0.001565     -0.019728
      9.43333      7.57018      7.16440        -0.001320     -0.013892      0.035560
      1.86427      1.94140      5.04263         0.045902     -0.005708     -0.004570
      1.90903      5.68759      4.77312         0.016475      0.010954      0.051763
      1.91379      9.44057      4.78349        -0.010325      0.000823     -0.011368
      5.77217      1.91692      4.79014        -0.025124     -0.017280      0.019478
      5.68546      5.66981      4.76658        -0.003813     -0.005839      0.007006
      5.68304      9.43205      4.77136         0.004117      0.044123      0.007968
      9.63344      1.92266      4.71392         0.005722     -0.006939     -0.044492
      9.47203      5.65763      4.78618        -0.010377     -0.012447      0.011865
      9.46010      9.45423      4.80054        -0.020546      0.046515     -0.026483
     11.28268      1.80291      0.08648         0.012040     -0.028718      0.023073
     -0.00610      5.71211      0.35456         0.004873     -0.020435      0.028122
     -0.00945      9.65430      0.64431         0.006973     -0.002031     -0.016039
      3.78875      1.88978      0.36403         0.010533      0.007695      0.002843
      3.79187      5.67487      0.41496        -0.003581     -0.010999      0.013360
      3.82512      9.44413      0.41715        -0.009881      0.014406      0.009855
      7.60008      1.89158      0.40519        -0.003456      0.000787      0.003133
      7.56817      5.67781      0.41679         0.002635     -0.002864     -0.027176
      7.53790      9.44681      0.41556        -0.007937     -0.019940     -0.018489
      0.52092      0.53047      2.28554        -0.049211     -0.021136      0.011390
      0.06145      3.78458      1.89790         0.002115      0.039559      0.002315
      0.01118      7.49723      2.00218         0.003732     -0.002092     -0.004984
      3.74184      0.02460      1.96364         0.012577     -0.009691      0.002264
      3.71979      3.76076      1.97580         0.027045     -0.002911     -0.019988
      3.77078      7.55951      1.98902        -0.001921      0.016600     -0.002086
      7.55317      0.00742      1.96630         0.021440      0.008490     -0.014907
      7.58138      3.78021      1.98005         0.013763     -0.001591     -0.000774
      7.58642      7.56425      1.99437        -0.001606     -0.004969     -0.016586
      0.11206      1.92761      4.66510        -0.030125      0.004542     -0.022263
      0.02418      5.61705      4.37206        -0.034340      0.012921      0.016363
      0.02251      9.43066      4.41087        -0.013329     -0.004011      0.008545
      3.55489      1.91316      4.11931         0.019032     -0.008305      0.013819
      3.79165      5.69413      4.36444        -0.004104     -0.000191     -0.002505
      3.78913      9.40376      4.36014         0.014688     -0.005479     -0.008585
      7.52276      1.91498      4.42800         0.042150     -0.000632     -0.008164
      7.56044      5.65939      4.36844         0.011421      0.009532      0.002711
      7.56062      9.43179      4.36226        -0.010602      0.006191      0.000388
      1.35275      1.38512      2.43911         0.039036      0.033455      0.024364
      1.90758      5.66620      2.81357         0.008031     -0.011392     -0.023931
      1.88857      9.48139      2.81089        -0.007081      0.005666     -0.003961
      5.73153      1.90261      2.78353         0.014521     -0.015159     -0.008781
      5.67380      5.64651      2.78854        -0.002832      0.019595      0.010718
      5.67323      9.47015      2.78945         0.001601     -0.012950      0.004380
      9.43979      1.83992      2.87683        -0.028645     -0.003773      0.015247
      9.45578      5.64338      2.79862        -0.006577      0.003075      0.017966
      9.47367      9.51942      2.80292         0.000643     -0.029292     -0.004619
      1.95180     -0.01044      5.22985        -0.012190      0.009078      0.004097
      1.95577      3.82703      5.26648        -0.017274      0.019505      0.000856
      1.89760      7.55342      5.21040        -0.005407      0.021642      0.006881
      5.60251      0.01690      5.16567         0.005748     -0.008283      0.037143
      5.59786      3.78401      5.18227         0.006969      0.002472      0.016648
      5.67086      7.55467      5.19218         0.011420     -0.019674      0.012218
      9.43354      0.02009      5.17113         0.010299      0.027112     -0.008353
      9.43338      3.78607      5.19586         0.004067      0.011577     -0.007922
      9.45836      7.55394      5.18310        -0.004029     -0.011625     -0.003772
      1.94982      1.89693      6.87216        -0.016004      0.023100     -0.012207
      1.88726      5.70547      6.81179        -0.002958      0.039434      0.000352
      1.92522      9.42224      6.77935         0.000469     -0.005002      0.015428
      5.64444      1.90265      6.74490        -0.006013      0.023698      0.006679
      5.69000      5.67110      6.75880        -0.004206      0.003141      0.000170
      5.69069      9.43997      6.74778        -0.011089     -0.002624      0.008882
      9.43521      1.90127      6.80202        -0.014953     -0.001839     -0.000954
      9.44330      5.68132      6.76331        -0.006459     -0.001477     -0.030202
      9.40306      9.44040      6.74285        -0.000724     -0.000906     -0.010072
      1.90594     -0.04425      9.12906         0.011017      0.006464     -0.004848
      1.87833      3.79748      9.18929        -0.001601     -0.015558      0.000969
      1.89562      7.62725      9.18425        -0.021352     -0.001472      0.004133
      5.66493      0.01784      9.14213         0.010104     -0.000072      0.001874
      5.66837      3.78478      9.17705        -0.004411     -0.010737     -0.018940
      5.68036      7.56709      9.17216        -0.020766     -0.015878     -0.058977
      9.39017     11.27552      9.09386        -0.002672      0.005130     -0.009933
      9.43061      3.80288      9.15872         0.014623     -0.007790      0.015401
      9.44920      7.62892      9.17419        -0.023948      0.010131      0.000550
     -0.00166     11.26235      7.48817         0.003507      0.017826      0.016699
     -0.00096      3.80133      7.55352        -0.028715     -0.015238      0.007189
      0.00569      7.57547      7.61039        -0.003048      0.012594      0.000175
      3.79576     11.29643      7.57423         0.001096     -0.002958     -0.000689
      3.78174      3.82080      7.61613         0.019468     -0.005738      0.017684
      3.79455      7.54356      7.60820         0.017499     -0.001080     -0.002545
      7.51372      0.02461      7.54279         0.005056     -0.001134      0.022964
      7.53888      3.78121      7.59467        -0.008510     -0.001007      0.001407
      7.56051      7.53997      7.60229         0.013570     -0.000040     -0.005682
 -----------------------------------------------------------------------------------
    total drift:                                0.001857     -0.013449     -0.109540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27731774 eV

  energy  without entropy=    -1176.27731774  energy(sigma->0) =    -1176.27731774
 
 d Force = 0.1635283E-02[ 0.926E-03, 0.234E-02]  d Energy = 0.1631187E-02 0.410E-05
 d Force = 0.1230692E+00[ 0.117E+00, 0.130E+00]  d Ewald  = 0.1230765E+00-0.724E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8065: real time    2.8128


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001631  1 .order   -0.001635   -0.002344   -0.000926
  (g-gl).g = 0.471E-02      g.g   = 0.447E-02  gl.gl    = 0.434E-02
 g(Force)  = 0.447E-02   g(Stress)= 0.000E+00 ortho     =-0.165E-04
 gamma     =   1.08539
 trial     =   0.52692
 opt step  =   0.87130  (harmonic =   0.87130) maximal distance =0.00297251
 next E    = -1176.277625   (d E  =  -0.00194)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0370: real time    0.0420
    FEWALD:  cpu time    0.0039: real time    0.0039

 real space projection operators:
  total allocation   :      26264.53 KBytes
  max/ min on nodes  :       2201.03       2180.23

    ORTHCH:  cpu time    0.3326: real time    0.3379
     LOOP+:  cpu time  431.5835: real time  437.9525


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3201
    SETDIJ:  cpu time    2.4515: real time    2.4527
     EDDAV:  cpu time   57.4063: real time   58.1941
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1235
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   60.3020: real time   61.0934

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3430662E-02  (-0.1879285E-01)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9809926 magnetization       0.0003812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.07265739
  -Hartree energ DENC   =    -26080.80108393
  -exchange      EXHF   =      2657.99683455
  -V(xc)+E(xc)   XCENC  =      3214.39792493
  PAW double counting   =    104465.08774066  -103504.69538291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.00439452
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27389573 eV

  energy without entropy =    -1176.27389573  energy(sigma->0) =    -1176.27389573
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3223
    SETDIJ:  cpu time    2.4324: real time    2.4611
     EDDAV:  cpu time   57.8913: real time   58.8012
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1175
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7613: real time   61.7044

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.3536290E-02  (-0.1712172E-02)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9812083 magnetization       0.0003697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.07265739
  -Hartree energ DENC   =    -26080.73432601
  -exchange      EXHF   =      2657.98929735
  -V(xc)+E(xc)   XCENC  =      3214.39511618
  PAW double counting   =    104463.77227678  -103503.38933114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.05493068
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27743202 eV

  energy without entropy =    -1176.27743202  energy(sigma->0) =    -1176.27743202
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3184
    SETDIJ:  cpu time    2.4483: real time    2.4486
     EDDAV:  cpu time   57.9051: real time   59.5118
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1215
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7937: real time   62.4027

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2183777E-03  (-0.1585509E-03)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9814672 magnetization       0.0003667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.07265739
  -Hartree energ DENC   =    -26080.70500096
  -exchange      EXHF   =      2657.98909418
  -V(xc)+E(xc)   XCENC  =      3214.39377095
  PAW double counting   =    104462.48356386  -103502.10548069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.07806323
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27765040 eV

  energy without entropy =    -1176.27765040  energy(sigma->0) =    -1176.27765040
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3198
    SETDIJ:  cpu time    2.4298: real time    2.4366
     EDDAV:  cpu time   59.9191: real time   60.5906
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1200: real time    0.1200
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.7880: real time   63.4695

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1379017E-04  (-0.1005695E-04)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9814687 magnetization       0.0003618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.07265739
  -Hartree energ DENC   =    -26080.69350191
  -exchange      EXHF   =      2657.98907482
  -V(xc)+E(xc)   XCENC  =      3214.39322147
  PAW double counting   =    104461.72687959  -103501.35226746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.08550860
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27763661 eV

  energy without entropy =    -1176.27763661  energy(sigma->0) =    -1176.27763661
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3204
    SETDIJ:  cpu time    2.4332: real time    2.4339
     EDDAV:  cpu time   56.9504: real time   57.2868
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.7045: real time   60.0420

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3658613E-05  (-0.1893475E-05)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9814687 magnetization       0.0003618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57921.07265739
  -Hartree energ DENC   =    -26080.68835746
  -exchange      EXHF   =      2657.98976571
  -V(xc)+E(xc)   XCENC  =      3214.39308536
  PAW double counting   =    104461.30326537  -103500.93078879
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.08906862
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27763295 eV

  energy without entropy =    -1176.27763295  energy(sigma->0) =    -1176.27763295
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0965       2 -72.0735       3 -72.0676       4 -72.4794       5 -72.5172
       6 -72.0985       7 -72.4336       8 -72.4806       9 -72.0374      10 -72.0448
      11 -72.4190      12 -72.4919      13 -72.4272      14 -72.4892      15 -72.4616
      16 -72.4118      17 -72.4609      18 -72.4664      19 -72.3448      20 -72.4699
      21 -72.4735      22 -72.4724      23 -72.5269      24 -72.3560      25 -72.3818
      26 -72.4712      27 -72.0069      28 -72.4482      29 -72.4856      30 -72.4033
      31 -72.4564      32 -72.4949      33 -72.0593      34 -72.4217      35 -72.4301
      36 -63.8499      37 -64.1044      38 -64.1341      39 -64.1284      40 -64.1565
      41 -64.1800      42 -64.0830      43 -64.1093      44 -64.1259      45 -68.9196
      46 -63.8912      47 -64.6530      48 -64.1891      49 -64.1456      50 -64.1658
      51 -64.1395      52 -64.0868      53 -64.1268      54 -63.8752      55 -64.0910
      56 -64.1364      57 -64.1330      58 -64.1161      59 -64.1835      60 -64.1344
      61 -64.1068      62 -64.1631      63 -68.9217      64 -64.1386      65 -64.1912
      66 -64.6699      67 -64.1203      68 -64.1784      69 -63.8832      70 -64.1022
      71 -64.1483      72 -64.1880      73 -64.1370      74 -64.1247      75 -64.1550
      76 -64.1511      77 -64.1613      78 -64.1119      79 -64.0383      80 -64.0950
      81 -64.4185      82 -64.2335      83 -64.3163      84 -64.1968      85 -64.1675
      86 -64.1913      87 -63.9814      88 -64.0666      89 -64.0980      90 -64.1993
      91 -64.1140      92 -64.1698      93 -64.1337      94 -64.0899      95 -64.1453
      96 -64.1580      97 -64.0367      98 -64.1517      99 -64.4313     100 -63.9869
     101 -64.1983     102 -64.3254     103 -64.0895     104 -64.1845     105 -64.2541
     106 -64.0737     107 -64.1746
 
 
 
 E-fermi :   2.3994     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3993796499

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4911      1.00000
      2     -58.4835      1.00000
      3     -58.4650      1.00000
      4     -58.4621      1.00000
      5     -58.4560      1.00000
      6     -58.4539      1.00000
      7     -58.4451      1.00000
      8     -58.4437      1.00000
      9     -58.4418      1.00000
     10     -58.4382      1.00000
     11     -58.4361      1.00000
     12     -58.4344      1.00000
     13     -58.4318      1.00000
     14     -58.4203      1.00000
     15     -58.4171      1.00000
     16     -58.4145      1.00000
     17     -58.4073      1.00000
     18     -58.3984      1.00000
     19     -58.3958      1.00000
     20     -58.3931      1.00000
     21     -58.3909      1.00000
     22     -58.3873      1.00000
     23     -58.3780      1.00000
     24     -58.3702      1.00000
     25     -58.3362      1.00000
     26     -58.3334      1.00000
     27     -58.3228      1.00000
     28     -58.1233      1.00000
     29     -58.1172      1.00000
     30     -58.0969      1.00000
     31     -58.0961      1.00000
     32     -58.0740      1.00000
     33     -58.0480      1.00000
     34     -58.0417      1.00000
     35     -58.0267      1.00000
     36     -33.3115      1.00000
     37     -33.2897      1.00000
     38     -33.2769      1.00000
     39     -33.2614      1.00000
     40     -33.2577      1.00000
     41     -33.2543      1.00000
     42     -33.2353      1.00000
     43     -33.2293      1.00000
     44     -33.2098      1.00000
     45     -33.2083      1.00000
     46     -33.2056      1.00000
     47     -33.2038      1.00000
     48     -33.2021      1.00000
     49     -33.1920      1.00000
     50     -33.1840      1.00000
     51     -33.1729      1.00000
     52     -33.1649      1.00000
     53     -33.1588      1.00000
     54     -33.1500      1.00000
     55     -33.1423      1.00000
     56     -33.1338      1.00000
     57     -33.1227      1.00000
     58     -33.1182      1.00000
     59     -33.1159      1.00000
     60     -33.1130      1.00000
     61     -33.1101      1.00000
     62     -33.0991      1.00000
     63     -33.0916      1.00000
     64     -33.0912      1.00000
     65     -33.0860      1.00000
     66     -33.0813      1.00000
     67     -33.0730      1.00000
     68     -33.0714      1.00000
     69     -33.0686      1.00000
     70     -33.0645      1.00000
     71     -33.0631      1.00000
     72     -33.0523      1.00000
     73     -33.0515      1.00000
     74     -33.0478      1.00000
     75     -33.0450      1.00000
     76     -33.0412      1.00000
     77     -33.0390      1.00000
     78     -33.0340      1.00000
     79     -33.0295      1.00000
     80     -33.0287      1.00000
     81     -33.0233      1.00000
     82     -33.0221      1.00000
     83     -33.0149      1.00000
     84     -33.0139      1.00000
     85     -33.0058      1.00000
     86     -32.9990      1.00000
     87     -32.9983      1.00000
     88     -32.9927      1.00000
     89     -32.9902      1.00000
     90     -32.9875      1.00000
     91     -32.9762      1.00000
     92     -32.9705      1.00000
     93     -32.9673      1.00000
     94     -32.9610      1.00000
     95     -32.9567      1.00000
     96     -32.9529      1.00000
     97     -32.9504      1.00000
     98     -32.9426      1.00000
     99     -32.9395      1.00000
    100     -32.9378      1.00000
    101     -32.9315      1.00000
    102     -32.9234      1.00000
    103     -32.9183      1.00000
    104     -32.9150      1.00000
    105     -32.9115      1.00000
    106     -32.9062      1.00000
    107     -32.9045      1.00000
    108     -32.9019      1.00000
    109     -32.8905      1.00000
    110     -32.8870      1.00000
    111     -32.8833      1.00000
    112     -32.8802      1.00000
    113     -32.8771      1.00000
    114     -32.8685      1.00000
    115     -32.8647      1.00000
    116     -32.8606      1.00000
    117     -32.8570      1.00000
    118     -32.8497      1.00000
    119     -32.8437      1.00000
    120     -32.8248      1.00000
    121     -32.7900      1.00000
    122     -32.7690      1.00000
    123     -32.7652      1.00000
    124     -32.7615      1.00000
    125     -32.7158      1.00000
    126     -32.7138      1.00000
    127     -32.7005      1.00000
    128     -32.6985      1.00000
    129     -32.6929      1.00000
    130     -32.6786      1.00000
    131     -32.6756      1.00000
    132     -32.6750      1.00000
    133     -32.6705      1.00000
    134     -32.6556      1.00000
    135     -32.6387      1.00000
    136     -32.6309      1.00000
    137     -32.6206      1.00000
    138     -32.6017      1.00000
    139     -32.5743      1.00000
    140     -32.5643      1.00000
    141     -26.5619      1.00000
    142     -17.1673      1.00000
    143     -16.8075      1.00000
    144     -16.8005      1.00000
    145     -16.7677      1.00000
    146     -16.7022      1.00000
    147     -16.5809      1.00000
    148     -16.5702      1.00000
    149     -16.5241      1.00000
    150     -16.5027      1.00000
    151     -16.4655      1.00000
    152     -16.4276      1.00000
    153     -16.2801      1.00000
    154     -16.2361      1.00000
    155     -16.2207      1.00000
    156     -16.1215      1.00000
    157     -16.0981      1.00000
    158     -16.0497      1.00000
    159     -15.9778      1.00000
    160     -15.9680      1.00000
    161     -15.9608      1.00000
    162     -15.9535      1.00000
    163     -15.9489      1.00000
    164     -15.9421      1.00000
    165     -15.9107      1.00000
    166     -15.9088      1.00000
    167     -15.8978      1.00000
    168     -15.8821      1.00000
    169     -15.8718      1.00000
    170     -15.8652      1.00000
    171     -15.8560      1.00000
    172     -15.8467      1.00000
    173     -15.8427      1.00000
    174     -15.8301      1.00000
    175     -15.8133      1.00000
    176     -15.8087      1.00000
    177     -15.7833      1.00000
    178     -15.7561      1.00000
    179     -15.7009      1.00000
    180     -15.6678      1.00000
    181     -15.6597      1.00000
    182     -15.6461      1.00000
    183     -15.6401      1.00000
    184     -15.6332      1.00000
    185     -15.6303      1.00000
    186     -15.6069      1.00000
    187     -15.5764      1.00000
    188     -15.5601      1.00000
    189     -15.5561      1.00000
    190     -15.5409      1.00000
    191     -15.5290      1.00000
    192     -15.5285      1.00000
    193     -15.5155      1.00000
    194     -15.5003      1.00000
    195     -15.4810      1.00000
    196     -15.4784      1.00000
    197     -15.4650      1.00000
    198     -15.4610      1.00000
    199     -15.4490      1.00000
    200     -15.4389      1.00000
    201     -15.4299      1.00000
    202     -15.4099      1.00000
    203     -15.4050      1.00000
    204     -15.3750      1.00000
    205     -15.3487      1.00000
    206     -15.3372      1.00000
    207     -15.3084      1.00000
    208     -15.1648      1.00000
    209     -15.1025      1.00000
    210     -15.0714      1.00000
    211     -15.0375      1.00000
    212     -13.2966      1.00000
    213      -6.4614      1.00000
    214      -6.1021      1.00000
    215      -4.3012      1.00000
    216      -3.0479      1.00000
    217      -3.0163      1.00000
    218      -3.0097      1.00000
    219      -2.9818      1.00000
    220      -2.9738      1.00000
    221      -2.9674      1.00000
    222      -2.9612      1.00000
    223      -2.9543      1.00000
    224      -2.9239      1.00000
    225      -2.9059      1.00000
    226      -2.9021      1.00000
    227      -2.8903      1.00000
    228      -2.8488      1.00000
    229      -2.8473      1.00000
    230      -2.8440      1.00000
    231      -2.8059      1.00000
    232      -2.7703      1.00000
    233      -2.7475      1.00000
    234      -2.7314      1.00000
    235      -2.6422      1.00000
    236      -2.5104      1.00000
    237      -2.5000      1.00000
    238      -2.4271      1.00000
    239      -2.3712      1.00000
    240      -2.3691      1.00000
    241      -2.3257      1.00000
    242      -2.3181      1.00000
    243      -2.2634      1.00000
    244      -2.1700      1.00000
    245      -2.1479      1.00000
    246      -2.1376      1.00000
    247      -2.0913      1.00000
    248      -1.9823      1.00000
    249      -1.9810      1.00000
    250      -1.9744      1.00000
    251      -1.9324      1.00000
    252      -1.9279      1.00000
    253      -1.9214      1.00000
    254      -1.9103      1.00000
    255      -1.9040      1.00000
    256      -1.9031      1.00000
    257      -1.8846      1.00000
    258      -1.8811      1.00000
    259      -1.8679      1.00000
    260      -1.8593      1.00000
    261      -1.8320      1.00000
    262      -1.8136      1.00000
    263      -1.7854      1.00000
    264      -1.7815      1.00000
    265      -1.7628      1.00000
    266      -1.7451      1.00000
    267      -1.7198      1.00000
    268      -1.7156      1.00000
    269      -1.7018      1.00000
    270      -1.6640      1.00000
    271      -1.6517      1.00000
    272      -1.6421      1.00000
    273      -1.6383      1.00000
    274      -1.6065      1.00000
    275      -1.5973      1.00000
    276      -1.5743      1.00000
    277      -1.5659      1.00000
    278      -1.4594      1.00000
    279      -1.4399      1.00000
    280      -1.4217      1.00000
    281      -1.4076      1.00000
    282      -1.3633      1.00000
    283      -1.3558      1.00000
    284      -1.3210      1.00000
    285      -1.2984      1.00000
    286      -1.2923      1.00000
    287      -1.2640      1.00000
    288      -1.2572      1.00000
    289      -1.2353      1.00000
    290      -1.2284      1.00000
    291      -1.2175      1.00000
    292      -1.2081      1.00000
    293      -1.1868      1.00000
    294      -1.1746      1.00000
    295      -1.1584      1.00000
    296      -1.1500      1.00000
    297      -1.1294      1.00000
    298      -1.1271      1.00000
    299      -1.1123      1.00000
    300      -1.1000      1.00000
    301      -1.0865      1.00000
    302      -1.0776      1.00000
    303      -1.0623      1.00000
    304      -1.0521      1.00000
    305      -1.0382      1.00000
    306      -1.0218      1.00000
    307      -1.0155      1.00000
    308      -0.9948      1.00000
    309      -0.9762      1.00000
    310      -0.9583      1.00000
    311      -0.9526      1.00000
    312      -0.9502      1.00000
    313      -0.9442      1.00000
    314      -0.9155      1.00000
    315      -0.9016      1.00000
    316      -0.8970      1.00000
    317      -0.8410      1.00000
    318      -0.8184      1.00000
    319      -0.7984      1.00000
    320      -0.7541      1.00000
    321      -0.7120      1.00000
    322      -0.7074      1.00000
    323      -0.6285      1.00000
    324      -0.5952      1.00000
    325      -0.5497      1.00000
    326      -0.5249      1.00000
    327      -0.4870      1.00000
    328      -0.3401      1.00000
    329      -0.2869      1.00000
    330      -0.2372      1.00000
    331      -0.2192      1.00000
    332      -0.2047      1.00000
    333      -0.1684      1.00000
    334      -0.1362      1.00000
    335      -0.1246      1.00000
    336      -0.1026      1.00000
    337      -0.0990      1.00000
    338      -0.0855      1.00000
    339      -0.0722      1.00000
    340      -0.0495      1.00000
    341      -0.0412      1.00000
    342      -0.0371      1.00000
    343      -0.0223      1.00000
    344      -0.0171      1.00000
    345       0.0582      1.00000
    346       0.0691      1.00000
    347       0.1150      1.00000
    348       0.1396      1.00000
    349       0.1697      1.00000
    350       0.2879      1.00000
    351       0.3334      1.00000
    352       0.3565      1.00000
    353       0.3794      1.00000
    354       0.4010      1.00000
    355       0.4126      1.00000
    356       0.4497      1.00000
    357       0.4603      1.00000
    358       0.4867      1.00000
    359       0.4912      1.00000
    360       0.5342      1.00000
    361       0.5524      1.00000
    362       0.5609      1.00000
    363       0.5948      1.00000
    364       0.6268      1.00000
    365       0.6535      1.00000
    366       0.6621      1.00000
    367       0.6896      1.00000
    368       0.7166      1.00000
    369       0.7272      1.00000
    370       0.7473      1.00000
    371       0.7793      1.00000
    372       0.8010      1.00000
    373       0.8295      1.00000
    374       0.8432      1.00000
    375       0.9319      1.00000
    376       0.9345      1.00000
    377       0.9982      1.00000
    378       1.0350      1.00000
    379       1.0682      1.00000
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    381       1.0856      1.00000
    382       1.1345      1.00000
    383       1.1640      1.00000
    384       1.1821      1.00000
    385       1.1922      1.00000
    386       1.2188      1.00000
    387       1.2442      1.00000
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    405       1.5095      1.00000
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    408       1.5897      1.00000
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    411       1.6620      1.00000
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    414       1.8625      1.00000
    415       1.9042      1.00000
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    418       1.9764      1.00000
    419       1.9839      1.00000
    420       1.9889      1.00000
    421       2.0061      1.00000
    422       2.0258      1.00000
    423       2.0826      1.00000
    424       2.1301      1.00000
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    426       2.1553      1.00000
    427       5.0079      0.00000
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    432       6.8922      0.00000
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    439       6.9945      0.00000
    440       7.0579      0.00000
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    566      10.1983      0.00000
    567      10.2138      0.00000
    568      10.2308      0.00000
 Fermi energy:         2.3993796499

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4912      1.00000
      2     -58.4836      1.00000
      3     -58.4649      1.00000
      4     -58.4621      1.00000
      5     -58.4560      1.00000
      6     -58.4539      1.00000
      7     -58.4451      1.00000
      8     -58.4437      1.00000
      9     -58.4418      1.00000
     10     -58.4381      1.00000
     11     -58.4362      1.00000
     12     -58.4344      1.00000
     13     -58.4318      1.00000
     14     -58.4203      1.00000
     15     -58.4171      1.00000
     16     -58.4146      1.00000
     17     -58.4074      1.00000
     18     -58.3989      1.00000
     19     -58.3959      1.00000
     20     -58.3931      1.00000
     21     -58.3908      1.00000
     22     -58.3869      1.00000
     23     -58.3780      1.00000
     24     -58.3703      1.00000
     25     -58.3361      1.00000
     26     -58.3334      1.00000
     27     -58.3229      1.00000
     28     -58.1226      1.00000
     29     -58.1181      1.00000
     30     -58.0981      1.00000
     31     -58.0945      1.00000
     32     -58.0753      1.00000
     33     -58.0467      1.00000
     34     -58.0396      1.00000
     35     -58.0291      1.00000
     36     -33.3115      1.00000
     37     -33.2897      1.00000
     38     -33.2769      1.00000
     39     -33.2614      1.00000
     40     -33.2577      1.00000
     41     -33.2543      1.00000
     42     -33.2353      1.00000
     43     -33.2293      1.00000
     44     -33.2099      1.00000
     45     -33.2083      1.00000
     46     -33.2057      1.00000
     47     -33.2038      1.00000
     48     -33.2021      1.00000
     49     -33.1920      1.00000
     50     -33.1840      1.00000
     51     -33.1729      1.00000
     52     -33.1649      1.00000
     53     -33.1588      1.00000
     54     -33.1500      1.00000
     55     -33.1424      1.00000
     56     -33.1338      1.00000
     57     -33.1228      1.00000
     58     -33.1182      1.00000
     59     -33.1159      1.00000
     60     -33.1130      1.00000
     61     -33.1101      1.00000
     62     -33.0991      1.00000
     63     -33.0916      1.00000
     64     -33.0912      1.00000
     65     -33.0860      1.00000
     66     -33.0813      1.00000
     67     -33.0730      1.00000
     68     -33.0714      1.00000
     69     -33.0686      1.00000
     70     -33.0645      1.00000
     71     -33.0631      1.00000
     72     -33.0523      1.00000
     73     -33.0515      1.00000
     74     -33.0478      1.00000
     75     -33.0450      1.00000
     76     -33.0412      1.00000
     77     -33.0390      1.00000
     78     -33.0340      1.00000
     79     -33.0295      1.00000
     80     -33.0287      1.00000
     81     -33.0233      1.00000
     82     -33.0222      1.00000
     83     -33.0150      1.00000
     84     -33.0138      1.00000
     85     -33.0058      1.00000
     86     -32.9990      1.00000
     87     -32.9983      1.00000
     88     -32.9926      1.00000
     89     -32.9903      1.00000
     90     -32.9875      1.00000
     91     -32.9762      1.00000
     92     -32.9705      1.00000
     93     -32.9673      1.00000
     94     -32.9610      1.00000
     95     -32.9567      1.00000
     96     -32.9529      1.00000
     97     -32.9505      1.00000
     98     -32.9426      1.00000
     99     -32.9395      1.00000
    100     -32.9378      1.00000
    101     -32.9316      1.00000
    102     -32.9234      1.00000
    103     -32.9183      1.00000
    104     -32.9150      1.00000
    105     -32.9115      1.00000
    106     -32.9063      1.00000
    107     -32.9044      1.00000
    108     -32.9019      1.00000
    109     -32.8905      1.00000
    110     -32.8869      1.00000
    111     -32.8830      1.00000
    112     -32.8806      1.00000
    113     -32.8771      1.00000
    114     -32.8685      1.00000
    115     -32.8646      1.00000
    116     -32.8605      1.00000
    117     -32.8571      1.00000
    118     -32.8497      1.00000
    119     -32.8437      1.00000
    120     -32.8248      1.00000
    121     -32.7908      1.00000
    122     -32.7692      1.00000
    123     -32.7651      1.00000
    124     -32.7608      1.00000
    125     -32.7157      1.00000
    126     -32.7138      1.00000
    127     -32.7010      1.00000
    128     -32.6978      1.00000
    129     -32.6934      1.00000
    130     -32.6784      1.00000
    131     -32.6754      1.00000
    132     -32.6753      1.00000
    133     -32.6705      1.00000
    134     -32.6553      1.00000
    135     -32.6382      1.00000
    136     -32.6314      1.00000
    137     -32.6200      1.00000
    138     -32.6024      1.00000
    139     -32.5736      1.00000
    140     -32.5653      1.00000
    141     -26.5618      1.00000
    142     -17.1673      1.00000
    143     -16.8075      1.00000
    144     -16.8004      1.00000
    145     -16.7677      1.00000
    146     -16.7021      1.00000
    147     -16.5803      1.00000
    148     -16.5706      1.00000
    149     -16.5241      1.00000
    150     -16.5027      1.00000
    151     -16.4656      1.00000
    152     -16.4273      1.00000
    153     -16.2800      1.00000
    154     -16.2361      1.00000
    155     -16.2207      1.00000
    156     -16.1214      1.00000
    157     -16.0982      1.00000
    158     -16.0498      1.00000
    159     -15.9774      1.00000
    160     -15.9682      1.00000
    161     -15.9607      1.00000
    162     -15.9524      1.00000
    163     -15.9499      1.00000
    164     -15.9423      1.00000
    165     -15.9105      1.00000
    166     -15.9088      1.00000
    167     -15.8978      1.00000
    168     -15.8818      1.00000
    169     -15.8718      1.00000
    170     -15.8654      1.00000
    171     -15.8558      1.00000
    172     -15.8472      1.00000
    173     -15.8426      1.00000
    174     -15.8302      1.00000
    175     -15.8137      1.00000
    176     -15.8082      1.00000
    177     -15.7831      1.00000
    178     -15.7560      1.00000
    179     -15.7011      1.00000
    180     -15.6677      1.00000
    181     -15.6594      1.00000
    182     -15.6460      1.00000
    183     -15.6399      1.00000
    184     -15.6333      1.00000
    185     -15.6305      1.00000
    186     -15.6070      1.00000
    187     -15.5765      1.00000
    188     -15.5594      1.00000
    189     -15.5561      1.00000
    190     -15.5406      1.00000
    191     -15.5292      1.00000
    192     -15.5288      1.00000
    193     -15.5155      1.00000
    194     -15.5001      1.00000
    195     -15.4810      1.00000
    196     -15.4785      1.00000
    197     -15.4650      1.00000
    198     -15.4606      1.00000
    199     -15.4488      1.00000
    200     -15.4389      1.00000
    201     -15.4299      1.00000
    202     -15.4106      1.00000
    203     -15.4049      1.00000
    204     -15.3750      1.00000
    205     -15.3486      1.00000
    206     -15.3372      1.00000
    207     -15.3083      1.00000
    208     -15.1657      1.00000
    209     -15.1079      1.00000
    210     -15.0658      1.00000
    211     -15.0366      1.00000
    212     -13.2966      1.00000
    213      -6.4702      1.00000
    214      -6.1035      1.00000
    215      -4.2901      1.00000
    216      -3.0486      1.00000
    217      -3.0165      1.00000
    218      -3.0097      1.00000
    219      -2.9819      1.00000
    220      -2.9738      1.00000
    221      -2.9668      1.00000
    222      -2.9615      1.00000
    223      -2.9544      1.00000
    224      -2.9240      1.00000
    225      -2.9059      1.00000
    226      -2.9021      1.00000
    227      -2.8902      1.00000
    228      -2.8483      1.00000
    229      -2.8476      1.00000
    230      -2.8440      1.00000
    231      -2.8059      1.00000
    232      -2.7704      1.00000
    233      -2.7477      1.00000
    234      -2.7314      1.00000
    235      -2.6422      1.00000
    236      -2.5112      1.00000
    237      -2.4995      1.00000
    238      -2.4269      1.00000
    239      -2.3716      1.00000
    240      -2.3685      1.00000
    241      -2.3253      1.00000
    242      -2.3183      1.00000
    243      -2.2628      1.00000
    244      -2.1707      1.00000
    245      -2.1475      1.00000
    246      -2.1368      1.00000
    247      -2.0917      1.00000
    248      -1.9823      1.00000
    249      -1.9796      1.00000
    250      -1.9750      1.00000
    251      -1.9321      1.00000
    252      -1.9277      1.00000
    253      -1.9214      1.00000
    254      -1.9092      1.00000
    255      -1.9047      1.00000
    256      -1.9018      1.00000
    257      -1.8851      1.00000
    258      -1.8813      1.00000
    259      -1.8679      1.00000
    260      -1.8592      1.00000
    261      -1.8319      1.00000
    262      -1.8134      1.00000
    263      -1.7856      1.00000
    264      -1.7812      1.00000
    265      -1.7628      1.00000
    266      -1.7449      1.00000
    267      -1.7198      1.00000
    268      -1.7153      1.00000
    269      -1.7022      1.00000
    270      -1.6647      1.00000
    271      -1.6514      1.00000
    272      -1.6412      1.00000
    273      -1.6383      1.00000
    274      -1.6065      1.00000
    275      -1.5973      1.00000
    276      -1.5747      1.00000
    277      -1.5662      1.00000
    278      -1.4598      1.00000
    279      -1.4394      1.00000
    280      -1.4227      1.00000
    281      -1.4066      1.00000
    282      -1.3633      1.00000
    283      -1.3561      1.00000
    284      -1.3212      1.00000
    285      -1.2985      1.00000
    286      -1.2919      1.00000
    287      -1.2639      1.00000
    288      -1.2575      1.00000
    289      -1.2351      1.00000
    290      -1.2284      1.00000
    291      -1.2170      1.00000
    292      -1.2089      1.00000
    293      -1.1868      1.00000
    294      -1.1746      1.00000
    295      -1.1583      1.00000
    296      -1.1504      1.00000
    297      -1.1295      1.00000
    298      -1.1273      1.00000
    299      -1.1118      1.00000
    300      -1.1005      1.00000
    301      -1.0860      1.00000
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    304      -1.0523      1.00000
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    306      -1.0199      1.00000
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    336      -0.1017      1.00000
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    408       1.5912      1.00000
    409       1.6223      1.00000
    410       1.6454      1.00000
    411       1.6624      1.00000
    412       1.6775      1.00000
    413       1.7788      1.00000
    414       1.8634      1.00000
    415       1.9041      1.00000
    416       1.9421      1.00000
    417       1.9602      1.00000
    418       1.9747      1.00000
    419       1.9839      1.00000
    420       1.9872      1.00000
    421       2.0059      1.00000
    422       2.0257      1.00000
    423       2.0828      1.00000
    424       2.1289      1.00000
    425       2.1367      1.00000
    426       2.1562      1.00000
    427       5.0267      0.00000
    428       6.0211      0.00000
    429       6.3599      0.00000
    430       6.4585      0.00000
    431       6.7493      0.00000
    432       6.8922      0.00000
    433       6.9056      0.00000
    434       6.9255      0.00000
    435       6.9490      0.00000
    436       6.9562      0.00000
    437       6.9668      0.00000
    438       6.9768      0.00000
    439       6.9945      0.00000
    440       7.0578      0.00000
    441       7.0906      0.00000
    442       7.0930      0.00000
    443       7.0989      0.00000
    444       7.1110      0.00000
    445       7.1148      0.00000
    446       7.1300      0.00000
    447       7.1398      0.00000
    448       7.1520      0.00000
    449       7.1559      0.00000
    450       7.1745      0.00000
    451       7.1889      0.00000
    452       7.1997      0.00000
    453       7.2082      0.00000
    454       7.2274      0.00000
    455       7.2596      0.00000
    456       7.2659      0.00000
    457       7.2727      0.00000
    458       7.2766      0.00000
    459       7.2908      0.00000
    460       7.3055      0.00000
    461       7.3249      0.00000
    462       7.3524      0.00000
    463       7.3589      0.00000
    464       7.3896      0.00000
    465       7.3990      0.00000
    466       7.4216      0.00000
    467       7.4353      0.00000
    468       7.4404      0.00000
    469       7.4629      0.00000
    470       7.4704      0.00000
    471       7.4895      0.00000
    472       7.5065      0.00000
    473       7.5110      0.00000
    474       7.5404      0.00000
    475       7.5535      0.00000
    476       7.5607      0.00000
    477       7.5743      0.00000
    478       7.5962      0.00000
    479       7.6057      0.00000
    480       7.6108      0.00000
    481       7.6258      0.00000
    482       7.6296      0.00000
    483       7.6625      0.00000
    484       7.6738      0.00000
    485       7.6911      0.00000
    486       7.7198      0.00000
    487       7.7364      0.00000
    488       7.7621      0.00000
    489       7.7773      0.00000
    490       7.8673      0.00000
    491       7.8730      0.00000
    492       7.8778      0.00000
    493       7.8829      0.00000
    494       7.9107      0.00000
    495       7.9208      0.00000
    496       7.9514      0.00000
    497       7.9598      0.00000
    498       7.9693      0.00000
    499       7.9795      0.00000
    500       7.9934      0.00000
    501       8.0200      0.00000
    502       8.0397      0.00000
    503       8.0556      0.00000
    504       8.1052      0.00000
    505       8.1674      0.00000
    506       8.2413      0.00000
    507       8.2812      0.00000
    508       8.2845      0.00000
    509       8.3010      0.00000
    510       8.3418      0.00000
    511       8.3465      0.00000
    512       8.3786      0.00000
    513       8.3815      0.00000
    514       8.3871      0.00000
    515       8.4044      0.00000
    516       8.4285      0.00000
    517       8.4579      0.00000
    518       8.4707      0.00000
    519       8.4794      0.00000
    520       8.5028      0.00000
    521       8.5738      0.00000
    522       8.5943      0.00000
    523       8.5968      0.00000
    524       8.6525      0.00000
    525       8.6622      0.00000
    526       8.7345      0.00000
    527       8.8294      0.00000
    528       8.8462      0.00000
    529       8.8802      0.00000
    530       8.9008      0.00000
    531       8.9464      0.00000
    532       8.9845      0.00000
    533       9.0128      0.00000
    534       9.0273      0.00000
    535       9.0553      0.00000
    536       9.1120      0.00000
    537       9.1517      0.00000
    538       9.1914      0.00000
    539       9.1966      0.00000
    540       9.2242      0.00000
    541       9.2311      0.00000
    542       9.2638      0.00000
    543       9.2740      0.00000
    544       9.3518      0.00000
    545       9.3636      0.00000
    546       9.5017      0.00000
    547       9.5344      0.00000
    548       9.6928      0.00000
    549       9.7113      0.00000
    550       9.7830      0.00000
    551       9.8244      0.00000
    552       9.8274      0.00000
    553       9.8480      0.00000
    554       9.8900      0.00000
    555       9.9006      0.00000
    556       9.9191      0.00000
    557       9.9313      0.00000
    558       9.9643      0.00000
    559       9.9820      0.00000
    560      10.0107      0.00000
    561      10.0604      0.00000
    562      10.0662      0.00000
    563      10.0942      0.00000
    564      10.1442      0.00000
    565      10.1638      0.00000
    566      10.1983      0.00000
    567      10.2142      0.00000
    568      10.2313      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.836 -19.139   0.021   0.009  -0.001  -0.027  -0.010   0.001
-19.139   7.111   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.110   0.042  -0.004   7.511  -0.030   0.003
  0.009   0.003   0.042 -23.159  -0.001  -0.030   7.547   0.001
 -0.001  -0.000  -0.004  -0.001 -23.161   0.003   0.001   7.549
 -0.027   0.002   7.511  -0.030   0.003   6.411   0.012  -0.001
 -0.010   0.001  -0.030   7.547   0.001   0.012   6.394  -0.001
  0.001  -0.000   0.003   0.001   7.549  -0.001  -0.001   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.011  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.049  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.836 -19.138   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.138   7.111   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.109   0.042  -0.004   7.511  -0.030   0.003
  0.009   0.003   0.042 -23.158  -0.001  -0.030   7.547   0.001
 -0.001  -0.000  -0.004  -0.001 -23.161   0.003   0.001   7.549
 -0.028   0.002   7.511  -0.030   0.003   6.411   0.012  -0.001
 -0.010   0.001  -0.030   7.547   0.001   0.012   6.394  -0.000
  0.001  -0.000   0.003   0.001   7.549  -0.001  -0.000   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014  -0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.000  -0.031   0.002  -0.034   0.014
 -0.135   1.564  -0.005  -0.001   0.000  -0.117  -0.011   0.003  -0.039   0.514  -0.292   0.012  -0.308   0.025  -0.320   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.042   0.002   0.093  -0.004   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.026  -0.453   0.209   0.010   0.448  -0.017   0.289  -0.129
 -0.000  -0.011   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.036   0.057  -0.005   0.302  -0.006   0.021  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.047   0.011  -0.009   0.315  -0.012  -0.036  -0.007   0.006
 -0.003  -0.039   0.005   0.002   0.020   0.026   0.010   0.047   3.158  -0.058   0.067   0.587   0.180  -1.885   0.033  -0.046
  0.037   0.514  -0.081   0.001   0.002  -0.453  -0.036   0.011  -0.058   4.287  -0.620  -0.043  -1.326   0.033  -2.666   0.388
 -0.015  -0.292   0.042   0.017  -0.002   0.209   0.057  -0.009   0.067  -0.620   8.525   0.050   0.509  -0.047   0.384  -5.551
 -0.000   0.012   0.002  -0.001   0.048   0.010  -0.005   0.315   0.587  -0.043   0.050   3.264   0.057  -0.374   0.025  -0.035
 -0.031  -0.308   0.093   0.062  -0.002   0.448   0.302  -0.012   0.180  -1.326   0.509   0.057  10.427  -0.124   0.863  -0.351
  0.002   0.025  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.885   0.033  -0.047  -0.374  -0.124   1.130  -0.021   0.033
 -0.034  -0.320   0.071  -0.002  -0.002   0.289   0.021  -0.007   0.033  -2.666   0.384   0.025   0.863  -0.021   1.685  -0.252
  0.014   0.192  -0.036  -0.015   0.001  -0.129  -0.035   0.006  -0.046   0.388  -5.551  -0.035  -0.351   0.033  -0.252   3.658
  0.000  -0.009  -0.002   0.001  -0.045  -0.006   0.003  -0.210  -0.376   0.026  -0.035  -2.073  -0.038   0.243  -0.016   0.024
  0.027   0.193  -0.078  -0.055   0.002  -0.284  -0.208   0.008  -0.124   0.860  -0.353  -0.038  -6.911   0.086  -0.578   0.249
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.695  10.243
    2        2.255   6.326   1.791  10.372
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.232   6.316   1.695  10.243
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.165
    9        2.251   6.326   1.769  10.347
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.673  10.206
   12        2.230   6.321   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.230   6.319   1.619  10.167
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.658  10.230
   19        2.233   6.327   1.651  10.212
   20        2.233   6.326   1.631  10.190
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.617  10.159
   23        2.228   6.314   1.614  10.156
   24        2.234   6.328   1.650  10.211
   25        2.229   6.318   1.612  10.159
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.774  10.354
   28        2.229   6.316   1.625  10.170
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.215
   31        2.230   6.319   1.619  10.168
   32        2.230   6.319   1.619  10.167
   33        2.235   6.314   1.672  10.221
   34        2.229   6.318   1.616  10.164
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.529   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.618   3.346   0.000   4.964
   46        1.596   3.496   0.000   5.093
   47        1.583   3.563   0.000   5.146
   48        1.575   3.549   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.128
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.576   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.529   0.000   5.109
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.620   3.339   0.000   4.958
   64        1.576   3.554   0.000   5.131
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.496   0.000   5.092
   70        1.576   3.553   0.000   5.129
   71        1.574   3.549   0.000   5.124
   72        1.577   3.551   0.000   5.128
   73        1.578   3.557   0.000   5.135
   74        1.575   3.551   0.000   5.127
   75        1.575   3.545   0.000   5.120
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.577   3.553   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.550   0.000   5.126
   96        1.578   3.558   0.000   5.135
   97        1.576   3.555   0.000   5.131
   98        1.576   3.550   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.550   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.567   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.126
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.289  57.819 725.940



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77        0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1255: real time    0.1263
    FORLOC:  cpu time    0.0347: real time    0.0347
    FORHF :  cpu time  115.8163: real time  117.6621
    FORNL :  cpu time    0.8845: real time    0.8977
    STRESS:  cpu time    2.5655: real time    2.6398
    FORCOR:  cpu time    0.4698: real time    0.4716
    FORHAR:  cpu time    0.0972: real time    0.0984
    MIXING:  cpu time    0.0020: real time    0.0020
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21471.95101-21474.56494-14975.07767   211.89102   294.70570   280.08794
  Hartree  7283.38149  7282.90819 11514.37538    88.87681   183.42535   176.70780
  E(xc)   -3311.04141 -3311.02553 -3309.93229     0.37985     0.21359     0.19141
  Local     -93.99845   -90.93533-10768.64508  -277.45259  -469.81296  -449.08731
  n-local -1039.46793 -1039.42005 -1036.25814    -2.61060    -2.13976    -2.08596
  augment  2306.37643  2306.31692  2302.11337    -1.26872     0.11159     0.08822
  Kinetic 15836.94306 15835.59878 15789.32396   -19.21280    -4.81270    -4.26148
  Fock    -2681.57462 -2681.42037 -2681.29709    -0.69901    -0.90230    -0.82995
  -------------------------------------------------------------------------------------
  Total      -2.08921    -3.29912     3.84568    -0.09605     0.78851     0.81066
  in kB      -2.72618    -4.30498     5.01818    -0.12533     1.02891     1.05782
  external pressure =       -0.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.897E+02 -.433E+01   0.119E+02 -.905E+02 0.462E+01   0.835E-01 -.265E+01 -.531E+00   0.331E-03 0.428E-03 -.458E-02
   0.144E+02 -.192E+03 0.153E+02   -.146E+02 0.189E+03 -.167E+02   -.677E-01 -.205E+01 -.157E+01   0.233E-02 -.111E-01 -.285E-02
   0.190E+03 -.140E+02 -.164E+02   -.187E+03 0.142E+02 0.180E+02   0.198E+01 0.842E-01 0.163E+01   -.526E-02 0.132E-01 0.248E-02
   0.308E+02 0.525E+02 0.256E+01   -.309E+02 -.525E+02 -.254E+01   0.442E-01 -.114E-01 0.118E+00   0.665E-03 0.202E-02 -.473E-03
   0.448E+02 -.456E+02 -.130E+00   -.446E+02 0.454E+02 0.102E+00   0.312E+00 -.260E+00 0.387E-01   0.396E-03 -.393E-02 0.153E-02
   -.911E+02 0.878E+01 0.326E+01   0.920E+02 -.878E+01 -.366E+01   0.259E+01 -.821E-01 0.506E+00   0.576E-02 0.474E-02 -.957E-03
   -.173E+02 0.158E+02 -.674E+00   0.176E+02 -.161E+02 0.646E+00   0.320E+00 -.247E+00 0.537E-02   0.530E-02 0.107E-02 -.548E-03
   -.537E+02 -.313E+02 -.242E+01   0.537E+02 0.314E+02 0.242E+01   0.305E-01 0.492E-02 -.763E-01   0.372E-02 -.573E-02 0.275E-02
   0.153E+02 0.789E+01 -.296E+03   -.157E+02 -.714E+01 0.293E+03   -.354E+00 0.151E+01 -.156E+01   0.469E-04 0.151E-02 -.558E-02
   -.152E+01 0.795E+02 -.151E+03   0.140E+01 -.815E+02 0.153E+03   -.118E+00 -.168E+01 0.116E+01   -.959E-03 0.104E-01 -.798E-02
   -.251E+01 -.105E+03 -.430E+02   0.226E+01 0.103E+03 0.420E+02   -.202E+00 -.233E+01 -.158E+00   0.282E-02 -.647E-02 -.258E-02
   0.456E+02 -.318E+02 -.463E+02   -.456E+02 0.318E+02 0.465E+02   -.120E+00 0.291E-02 0.883E-01   -.111E-02 -.455E-02 -.629E-02
   0.413E+02 0.302E+02 -.626E+02   -.415E+02 -.303E+02 0.623E+02   -.542E-01 -.143E+00 -.389E+00   -.827E-02 0.521E-02 -.386E-03
   0.249E+02 0.573E+01 -.176E+02   -.247E+02 -.574E+01 0.176E+02   0.144E+00 -.736E-01 -.706E-02   0.478E-02 -.456E-02 0.799E-03
   -.456E+02 -.225E+02 -.301E+02   0.455E+02 0.225E+02 0.306E+02   -.132E-01 0.138E-01 0.340E+00   0.515E-03 0.545E-03 -.245E-02
   -.201E+02 0.223E+02 -.319E+02   0.203E+02 -.224E+02 0.319E+02   0.584E-01 -.144E+00 -.819E-01   0.238E-02 0.104E-01 0.358E-03
   -.239E+02 0.692E+00 -.102E+02   0.238E+02 -.695E+00 0.102E+02   0.156E-01 -.677E-01 0.119E+00   0.406E-02 -.294E-02 0.152E-02
   0.288E+02 -.294E+02 0.521E+00   -.280E+02 0.286E+02 -.581E+00   0.543E+00 -.546E+00 -.495E-01   -.249E-02 -.450E-02 -.178E-02
   -.252E+01 0.216E+02 0.752E+01   0.198E+01 -.206E+02 -.713E+01   -.979E+00 0.642E+00 0.292E+00   -.123E-02 0.920E-02 -.368E-02
   0.217E+02 -.257E+01 -.302E+01   -.216E+02 0.252E+01 0.299E+01   0.669E-01 -.771E-01 0.143E+00   0.607E-03 -.816E-02 0.201E-02
   0.709E+01 -.227E+02 0.587E+01   -.702E+01 0.226E+02 -.585E+01   0.108E+00 -.351E-01 -.113E+00   -.781E-03 0.237E-02 -.283E-02
   0.360E+01 0.239E+02 0.172E+02   -.374E+01 -.236E+02 -.171E+02   -.132E+00 0.216E+00 0.157E+00   -.338E-02 0.746E-02 0.143E-02
   0.932E+00 0.114E+01 -.121E+01   -.841E+00 -.124E+01 0.120E+01   0.109E+00 -.103E-01 -.107E-01   0.953E-03 -.603E-02 0.150E-02
   -.179E+02 -.509E+00 -.489E+01   0.170E+02 0.106E+01 0.442E+01   -.671E+00 0.828E+00 -.253E+00   -.517E-02 0.620E-03 0.246E-02
   -.251E+01 0.482E+01 0.220E+01   0.272E+01 -.504E+01 -.218E+01   0.662E-01 -.163E+00 0.305E-01   -.948E-03 0.121E-01 0.136E-03
   -.217E+02 -.306E+00 -.169E+02   0.215E+02 0.410E+00 0.167E+02   -.156E+00 0.941E-01 -.178E+00   0.671E-02 -.746E-02 0.340E-03
   -.101E+02 -.143E+02 0.295E+03   0.936E+01 0.147E+02 -.293E+03   -.150E+01 0.329E+00 0.147E+01   0.175E-02 0.398E-02 0.230E-02
   0.211E+02 0.500E+02 0.296E+02   -.211E+02 -.500E+02 -.300E+02   0.336E-01 0.382E-01 -.365E+00   0.525E-03 -.217E-02 -.271E-02
   0.301E+02 -.462E+02 0.466E+02   -.301E+02 0.462E+02 -.468E+02   0.299E-01 0.888E-01 -.134E+00   0.270E-02 -.138E-01 -.194E-02
   0.112E+03 0.744E+00 0.401E+02   -.109E+03 -.568E+00 -.391E+02   0.247E+01 0.204E+00 0.819E-01   0.165E-02 0.440E-02 -.158E-02
   -.574E+00 0.239E+02 0.915E+01   0.555E+00 -.240E+02 -.918E+01   0.140E+00 0.468E-02 -.163E+00   0.207E-02 -.413E-02 0.322E-02
   -.427E+01 -.256E+02 0.173E+02   0.429E+01 0.256E+02 -.173E+02   0.109E+00 -.170E+00 -.397E-02   0.955E-04 -.812E-02 0.487E-03
   -.834E+02 0.172E+01 0.150E+03   0.853E+02 -.160E+01 -.152E+03   0.166E+01 0.802E-01 -.118E+01   0.103E-02 0.630E-02 0.781E-02
   -.224E+02 0.207E+02 0.325E+02   0.225E+02 -.209E+02 -.324E+02   0.262E+00 -.215E+00 0.756E-01   0.263E-02 0.111E-03 0.349E-02
   -.299E+02 -.403E+02 0.631E+02   0.300E+02 0.405E+02 -.629E+02   0.169E+00 0.547E-01 0.378E+00   -.814E-03 -.596E-02 0.438E-02
   0.967E+01 0.871E+01 -.133E+03   -.100E+02 -.784E+01 0.137E+03   0.323E+00 -.788E+00 -.332E+01   -.671E-02 0.592E-02 -.998E-02
   0.923E+00 0.925E+02 0.758E+02   -.106E+01 -.101E+03 -.828E+02   0.125E+00 0.786E+01 0.621E+01   0.338E-02 0.151E-02 -.714E-02
   0.915E+01 -.375E+02 0.671E+02   -.919E+01 0.353E+02 -.753E+02   0.377E-01 0.201E+01 0.718E+01   0.355E-02 0.297E-03 0.229E-02
   0.497E+02 -.414E+01 0.624E+02   -.508E+02 0.410E+01 -.698E+02   0.101E+01 0.422E-01 0.650E+01   -.184E-02 0.510E-02 -.381E-02
   0.110E+02 0.182E+02 0.862E+02   -.107E+02 -.188E+02 -.934E+02   -.251E+00 0.497E+00 0.630E+01   -.701E-02 -.431E-03 0.702E-03
   0.827E+01 -.104E+02 0.877E+02   -.738E+01 0.103E+02 -.951E+02   -.775E+00 0.151E+00 0.641E+01   -.312E-02 -.919E-03 -.514E-02
   -.329E+02 0.350E+01 0.715E+02   0.331E+02 -.346E+01 -.783E+02   -.155E+00 -.368E-01 0.597E+01   0.348E-02 0.355E-02 -.189E-02
   -.104E+02 0.141E+02 0.955E+02   0.104E+02 -.148E+02 -.103E+03   -.123E-01 0.564E+00 0.651E+01   0.234E-02 0.444E-02 0.171E-02
   -.156E+02 -.125E+02 0.931E+02   0.152E+02 0.124E+02 -.101E+03   0.317E+00 0.434E-01 0.665E+01   0.264E-02 -.574E-02 0.532E-03
   0.179E+03 0.784E+02 -.105E+02   -.219E+03 -.115E+03 0.559E+01   0.345E+02 0.322E+02 0.427E+01   0.899E-02 -.404E-03 -.918E-02
   -.256E+02 0.277E+03 -.179E+03   0.263E+02 -.296E+03 0.191E+03   -.648E+00 0.165E+02 -.110E+02   -.210E-03 0.728E-02 -.192E-02
   0.259E+00 0.542E+02 -.748E+02   -.282E+00 -.639E+02 0.798E+02   0.260E-01 0.847E+01 -.440E+01   -.559E-03 -.280E-02 -.188E-02
   0.635E+02 -.314E+02 -.122E+03   -.660E+02 0.308E+02 0.129E+03   0.221E+01 0.519E+00 -.678E+01   -.367E-02 -.267E-02 0.378E-02
   0.865E+02 0.385E+02 -.121E+03   -.898E+02 -.380E+02 0.128E+03   0.297E+01 -.493E+00 -.617E+01   -.702E-02 0.170E-02 0.803E-03
   0.184E+02 0.740E+01 -.101E+03   -.191E+02 -.811E+01 0.109E+03   0.600E+00 0.635E+00 -.650E+01   0.259E-02 -.626E-03 0.256E-02
   -.307E+02 -.237E+02 -.107E+03   0.293E+02 0.242E+02 0.115E+03   0.127E+01 -.425E+00 -.666E+01   -.668E-02 0.380E-03 0.177E-02
   -.194E+02 0.284E+02 -.103E+03   0.183E+02 -.291E+02 0.110E+03   0.946E+00 0.565E+00 -.608E+01   0.513E-02 0.378E-02 0.297E-02
   -.152E+02 0.400E+01 -.106E+03   0.153E+02 -.469E+01 0.114E+03   -.826E-01 0.600E+00 -.681E+01   0.363E-02 -.563E-02 0.367E-02
   -.896E+01 -.864E+01 0.139E+03   0.798E+01 0.887E+01 -.144E+03   0.835E+00 -.195E+00 0.388E+01   -.599E-02 0.249E-02 0.664E-02
   -.603E+01 0.339E+02 -.706E+02   0.631E+01 -.341E+02 0.773E+02   -.279E+00 0.166E+00 -.586E+01   0.111E-02 -.909E-02 0.165E-03
   0.269E+01 -.500E+02 -.624E+02   -.253E+01 0.512E+02 0.698E+02   -.145E+00 -.989E+00 -.648E+01   -.305E-03 -.104E-01 -.350E-03
   0.355E+02 -.823E+01 -.677E+02   -.329E+02 0.819E+01 0.759E+02   -.231E+01 0.306E-01 -.719E+01   -.109E-01 0.131E-02 -.228E-02
   0.115E+02 0.159E+02 -.933E+02   -.113E+02 -.154E+02 0.101E+03   -.219E+00 -.366E+00 -.670E+01   -.879E-03 0.251E-02 -.784E-03
   0.923E+01 -.893E+01 -.886E+02   -.893E+01 0.811E+01 0.960E+02   -.252E+00 0.716E+00 -.648E+01   -.108E-02 -.527E-02 -.283E-03
   -.949E+02 -.113E+01 -.753E+02   0.104E+03 0.123E+01 0.823E+02   -.816E+01 -.826E-01 -.611E+01   -.508E-02 0.511E-02 0.543E-02
   -.168E+02 0.114E+02 -.958E+02   0.178E+02 -.115E+02 0.103E+03   -.794E+00 0.108E+00 -.661E+01   0.340E-03 0.521E-02 0.144E-02
   -.192E+02 -.942E+01 -.866E+02   0.200E+02 0.903E+01 0.938E+02   -.628E+00 0.354E+00 -.633E+01   0.813E-02 -.831E-02 0.903E-03
   -.796E+02 -.185E+03 -.242E+01   0.116E+03 0.226E+03 0.758E+01   -.315E+02 -.356E+02 -.447E+01   -.450E-02 0.510E-02 -.427E-03
   0.228E+02 0.326E+02 0.108E+03   -.232E+02 -.313E+02 -.116E+03   0.358E+00 -.113E+01 0.669E+01   -.332E-03 0.195E-02 -.446E-02
   0.302E+02 -.631E+02 0.120E+03   -.295E+02 0.655E+02 -.128E+03   -.625E+00 -.211E+01 0.683E+01   0.143E-03 -.989E-02 0.195E-02
   -.502E+02 -.338E+00 0.744E+02   0.597E+02 0.320E+00 -.795E+02   -.824E+01 -.376E-02 0.443E+01   -.530E-02 0.109E-01 0.464E-02
   -.410E+01 0.157E+02 0.106E+03   0.490E+01 -.159E+02 -.114E+03   -.702E+00 0.229E+00 0.685E+01   -.175E-03 -.684E-02 -.183E-03
   -.854E+01 -.193E+02 0.101E+03   0.943E+01 0.201E+02 -.109E+03   -.780E+00 -.699E+00 0.653E+01   0.289E-02 -.289E-02 0.179E-03
   -.276E+03 0.257E+02 0.178E+03   0.295E+03 -.266E+02 -.190E+03   -.164E+02 0.727E+00 0.110E+02   -.633E-02 0.191E-02 0.449E-02
   -.297E+02 0.198E+02 0.102E+03   0.305E+02 -.188E+02 -.109E+03   -.727E+00 -.834E+00 0.606E+01   0.430E-02 -.358E-03 0.280E-02
   -.390E+02 -.889E+02 0.120E+03   0.385E+02 0.924E+02 -.127E+03   0.404E+00 -.315E+01 0.609E+01   0.249E-03 0.216E-02 -.312E-02
   0.185E+01 -.482E+02 0.173E+03   -.981E+00 0.498E+02 -.183E+03   -.773E+00 -.136E+01 0.845E+01   0.878E-02 0.163E-02 -.268E-02
   -.145E+02 0.337E+02 0.163E+03   0.164E+02 -.333E+02 -.170E+03   -.171E+01 -.313E+00 0.666E+01   0.295E-02 -.240E-03 0.557E-02
   0.123E+02 0.304E+00 0.103E+03   -.125E+02 0.107E+00 -.109E+03   0.172E+00 -.339E+00 0.527E+01   0.689E-03 -.772E-02 -.373E-02
   0.346E+02 -.208E+02 0.124E+03   -.369E+02 0.207E+02 -.132E+03   0.203E+01 0.827E-01 0.709E+01   -.117E-02 0.152E-03 -.209E-02
   0.386E+02 0.159E+02 0.105E+03   -.412E+02 -.155E+02 -.112E+03   0.226E+01 -.400E+00 0.568E+01   0.128E-02 0.457E-02 0.172E-02
   0.708E+00 0.455E+01 0.102E+03   -.109E+01 -.481E+01 -.109E+03   0.348E+00 0.211E+00 0.602E+01   -.498E-02 -.289E-03 0.374E-02
   -.166E+02 -.312E+02 0.158E+03   0.156E+02 0.322E+02 -.167E+03   0.854E+00 -.870E+00 0.763E+01   -.532E-02 -.180E-02 0.267E-02
   -.189E+00 0.311E+02 0.129E+03   -.176E+01 -.318E+02 -.135E+03   0.171E+01 0.632E+00 0.554E+01   -.300E-02 0.663E-02 0.179E-02
   -.899E+01 0.302E+01 0.114E+03   0.891E+01 -.318E+01 -.122E+03   0.632E-01 0.123E+00 0.678E+01   0.213E-02 -.827E-02 0.622E-02
   -.207E+02 -.102E+02 -.133E+03   0.223E+02 0.109E+02 0.148E+03   -.137E+01 -.598E+00 -.128E+02   -.532E-02 0.305E-02 0.230E-02
   0.470E+01 0.451E+01 -.728E+02   -.449E+01 -.376E+01 0.776E+02   -.189E+00 -.616E+00 -.415E+01   -.237E-03 -.144E-02 0.239E-02
   0.115E+02 0.409E+01 -.880E+02   -.115E+02 -.517E+01 0.942E+02   0.552E-01 0.939E+00 -.538E+01   0.575E-02 -.675E-02 0.320E-02
   0.221E+02 -.886E+01 -.918E+02   -.229E+02 0.927E+01 0.100E+03   0.718E+00 -.335E+00 -.708E+01   0.970E-03 0.480E-02 0.206E-02
   -.514E+01 0.634E+01 -.910E+02   0.567E+01 -.601E+01 0.976E+02   -.460E+00 -.281E+00 -.576E+01   -.377E-02 -.263E-02 0.211E-02
   -.593E+01 -.364E+01 -.991E+02   0.641E+01 0.361E+01 0.107E+03   -.428E+00 0.243E-01 -.650E+01   0.592E-02 -.389E-02 -.139E-02
   -.340E+00 -.159E+02 -.649E+02   0.336E+00 0.174E+02 0.699E+02   -.125E-01 -.131E+01 -.433E+01   0.296E-02 0.546E-02 0.574E-02
   -.477E+01 0.911E+01 -.102E+03   0.481E+01 -.943E+01 0.109E+03   -.434E-01 0.275E+00 -.661E+01   0.643E-02 -.181E-02 -.141E-02
   -.597E+01 -.173E+02 -.115E+03   0.580E+01 0.189E+02 0.124E+03   0.141E+00 -.145E+01 -.781E+01   -.355E-02 -.664E-02 0.385E-02
   0.461E+02 -.292E+01 -.171E+03   -.477E+02 0.208E+01 0.180E+03   0.143E+01 0.735E+00 -.838E+01   -.710E-03 -.251E-02 -.491E-02
   0.310E+02 0.161E+02 -.159E+03   -.322E+02 -.152E+02 0.167E+03   0.101E+01 -.851E+00 -.771E+01   -.496E-02 0.911E-02 -.160E-02
   0.200E+02 -.327E+02 -.125E+03   -.199E+02 0.350E+02 0.133E+03   -.103E+00 -.199E+01 -.707E+01   -.121E-02 -.496E-02 0.867E-03
   0.422E+00 -.129E+02 -.103E+03   -.920E+00 0.131E+02 0.109E+03   0.450E+00 -.177E+00 -.533E+01   0.689E-03 -.624E-02 -.211E-02
   0.862E+00 0.835E+01 -.112E+03   -.106E+01 -.822E+01 0.120E+03   0.179E+00 -.127E+00 -.667E+01   0.761E-03 0.121E-01 0.714E-03
   -.382E+01 -.235E+00 -.101E+03   0.408E+01 0.590E+00 0.108E+03   -.235E+00 -.321E+00 -.609E+01   0.196E-02 -.776E-03 0.400E-02
   -.325E+02 0.128E+02 -.163E+03   0.321E+02 -.147E+02 0.171E+03   0.327E+00 0.162E+01 -.672E+01   -.412E-02 -.379E-02 0.263E-02
   -.298E+02 -.138E+01 -.130E+03   0.304E+02 0.337E+01 0.137E+03   -.437E+00 -.176E+01 -.567E+01   0.129E-03 0.121E-01 -.260E-02
   -.154E+02 -.356E+02 -.105E+03   0.150E+02 0.380E+02 0.111E+03   0.319E+00 -.205E+01 -.557E+01   0.723E-02 -.393E-02 -.347E-03
   0.877E+01 0.220E+02 0.135E+03   -.952E+01 -.237E+02 -.149E+03   0.664E+00 0.156E+01 0.128E+02   -.150E-02 0.372E-02 0.476E-02
   0.186E+02 -.300E+01 0.668E+02   -.205E+02 0.336E+01 -.719E+02   0.163E+01 -.333E+00 0.443E+01   -.278E-02 0.776E-02 -.133E-02
   0.585E+01 -.189E+02 0.932E+02   -.599E+01 0.196E+02 -.101E+03   0.117E+00 -.596E+00 0.713E+01   0.160E-02 -.567E-02 -.535E-02
   -.404E+01 -.106E+02 0.896E+02   0.507E+01 0.104E+02 -.959E+02   -.896E+00 0.106E+00 0.547E+01   -.106E-02 -.255E-02 -.616E-02
   0.192E+02 0.819E+01 0.117E+03   -.211E+02 -.813E+01 -.126E+03   0.169E+01 -.470E-01 0.784E+01   -.204E-02 0.194E-02 -.411E-02
   0.178E+01 0.619E+01 0.996E+02   -.158E+01 -.662E+01 -.107E+03   -.158E+00 0.369E+00 0.653E+01   0.130E-02 0.296E-03 0.478E-03
   -.305E+01 -.629E+01 0.732E+02   0.215E+01 0.617E+01 -.780E+02   0.785E+00 0.106E+00 0.422E+01   -.340E-03 0.242E-02 0.292E-03
   -.714E+01 0.719E+01 0.102E+03   0.725E+01 -.739E+01 -.109E+03   -.992E-01 0.171E+00 0.647E+01   0.271E-02 0.427E-02 -.168E-02
   -.787E+01 0.639E+01 0.904E+02   0.780E+01 -.695E+01 -.969E+02   0.738E-01 0.496E+00 0.570E+01   -.307E-02 -.449E-02 0.388E-02
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.266E+02 -.903E+00   0.373E-12 0.355E-14 -.554E-12   -.107E+02 0.107E+02 0.361E+00   0.363E-02 0.453E-03 0.585E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02403      5.49307      2.37423        -0.005393     -0.027142     -0.006435
      0.01348      9.19877      2.42790         0.001151     -0.000965     -0.006281
      4.03081      1.90016      2.34723        -0.016224     -0.010697     -0.014375
      3.79085      5.65597      2.39187         0.015144      0.009007     -0.003069
      3.80080      9.43675      2.38948        -0.014902     -0.005372     -0.002643
      7.73125      1.89224      2.40149         0.051821      0.019356     -0.026994
      7.58799      5.65351      2.39195        -0.019238     -0.027703     -0.011695
      7.57956      9.44947      2.38740         0.005066      0.007944      0.040443
     11.27556      0.04137      9.31497         0.007887      0.010322     -0.003614
     11.29186      3.60298      0.06164         0.026083     -0.037056      0.026392
     -0.00437      7.46847     -0.01465        -0.010946      0.016183      0.000784
      3.77486     -0.00018     -0.01048         0.009678      0.016556      0.033700
      3.76371      3.77802      9.55779         0.009554     -0.006906      0.003612
      3.80043      7.55373      0.00539        -0.016573     -0.016896      0.011510
      7.52951      0.01044      0.00239        -0.013742      0.012836      0.001260
      7.55527      3.77409     -0.00577        -0.010219     -0.015775      0.032303
      7.56614      7.55655      0.01395        -0.044781     -0.014800     -0.010491
      1.95214     11.26391      7.17809         0.008082     -0.012643     -0.031891
      1.83091      3.87806      7.25337         0.048388      0.008108     -0.021695
      1.90491      7.56320      7.21415        -0.015847     -0.019576     -0.013150
      5.65451      0.00974      7.14177         0.035730      0.000517     -0.029825
      5.64830      3.80181      7.19019        -0.028734     -0.009044     -0.008390
      5.68327      7.55518      7.17973        -0.013969     -0.006310      0.022053
      9.33906      0.06259      7.10666         0.020379     -0.021018     -0.017580
      9.43152      3.78257      7.18046         0.016493     -0.005146     -0.019375
      9.43288      7.56998      7.16430         0.007968      0.003981      0.035047
      1.86441      1.94193      5.04281         0.045098     -0.013596     -0.018793
      1.90883      5.68804      4.77369         0.015203      0.012284      0.053012
      1.91362      9.44094      4.78385        -0.014128      0.012366     -0.011888
      5.77214      1.91729      4.79078        -0.017846     -0.029897      0.008865
      5.68515      5.67010      4.76650        -0.002968     -0.003737      0.002865
      5.68297      9.43209      4.77184        -0.000140      0.051115     -0.003357
      9.63334      1.92299      4.71358         0.015327     -0.023311     -0.056074
      9.47196      5.65761      4.78613        -0.014448     -0.011334      0.006726
      9.45995      9.45393      4.80016        -0.021290      0.056189     -0.013853
     11.28339      1.80265      0.08726         0.010791     -0.016261      0.020445
     -0.00646      5.71186      0.35516         0.006220     -0.026007      0.023372
     -0.00993      9.65380      0.64395         0.007998     -0.003789     -0.008669
      3.78887      1.88970      0.36423         0.010144      0.011384      0.002162
      3.79238      5.67498      0.41479        -0.005120     -0.013171      0.012134
      3.82534      9.44378      0.41744        -0.010705      0.015434      0.005230
      7.59985      1.89161      0.40518        -0.002922      0.001341      0.002130
      7.56809      5.67729      0.41642         0.002449      0.005213     -0.029243
      7.53768      9.44689      0.41532        -0.008108     -0.025517     -0.020177
      0.51986      0.53046      2.28660         0.042913      0.072033      0.027820
      0.06152      3.78461      1.89812         0.002780      0.039207      0.004317
      0.01130      7.49704      2.00233         0.004535      0.003178     -0.004513
      3.74227      0.02464      1.96330         0.011571     -0.013073      0.008487
      3.72048      3.76105      1.97570         0.027562     -0.006167     -0.016962
      3.77019      7.55914      1.98869        -0.003727      0.018564      0.001303
      7.55405      0.00727      1.96609         0.020882      0.007542     -0.014344
      7.58086      3.78035      1.97965         0.013809      0.000166      0.003078
      7.58613      7.56440      1.99389        -0.000655     -0.012367     -0.017312
      0.11264      1.92808      4.66474        -0.034307      0.005765     -0.018888
      0.02420      5.61813      4.37220        -0.042900      0.010457      0.017653
      0.02251      9.43113      4.41098        -0.014219     -0.006917      0.003615
      3.55607      1.91343      4.11979         0.014338     -0.008805      0.017529
      3.79158      5.69392      4.36472        -0.005726      0.002161     -0.001586
      3.78918      9.40386      4.36033         0.010032     -0.006562     -0.008255
      7.52328      1.91496      4.42772         0.031926      0.002536     -0.004191
      7.56034      5.65877      4.36840         0.017387      0.010045      0.002997
      7.55979      9.43225      4.36230         0.000752      0.004920     -0.000537
      1.35381      1.38532      2.43948        -0.053856     -0.061489      0.006960
      1.90749      5.66600      2.81410         0.006827     -0.010922     -0.027879
      1.88857      9.48193      2.81079        -0.012481      0.004164     -0.004015
      5.73213      1.90174      2.78327         0.007644     -0.013743     -0.003969
      5.67371      5.64738      2.78869        -0.004086      0.018765      0.010921
      5.67289      9.46999      2.78959         0.005548     -0.013491      0.001986
      9.44031      1.84031      2.87641        -0.040452     -0.001499      0.020407
      9.45542      5.64342      2.79823         0.000189      0.002954      0.025289
      9.47356      9.51861      2.80324        -0.000912     -0.028818     -0.009661
      1.95110     -0.01055      5.23036        -0.006602      0.019876     -0.000012
      1.95539      3.82759      5.26606        -0.016091      0.015027      0.008012
      1.89748      7.55386      5.21088        -0.004610      0.016085      0.004775
      5.60260      0.01680      5.16612         0.005349     -0.003906      0.035708
      5.59778      3.78409      5.18215         0.008579      0.000189      0.018369
      5.67137      7.55440      5.19186         0.009400     -0.016155      0.015632
      9.43404      0.02022      5.17102         0.009410      0.027160     -0.013620
      9.43383      3.78583      5.19579         0.004558      0.026098     -0.003134
      9.45810      7.55445      5.18257        -0.004237     -0.027761     -0.000715
      1.95043      1.89708      6.87198        -0.016519      0.030607     -0.005168
      1.88705      5.70565      6.81167        -0.004125      0.033905      0.004295
      1.92476      9.42252      6.77918         0.004828     -0.008797      0.022886
      5.64438      1.90246      6.74476        -0.004953      0.032030      0.007473
      5.69045      5.67134      6.75848        -0.004997     -0.001415      0.002869
      5.68991      9.44001      6.74795        -0.010071     -0.009067      0.011110
      9.43493      1.90096      6.80149        -0.013937      0.018253      0.003620
      9.44276      5.68152      6.76361        -0.004133     -0.010234     -0.036210
      9.40340      9.44068      6.74243        -0.002023     -0.011225     -0.008093
      1.90604     -0.04417      9.12941         0.012205      0.005263     -0.006845
      1.87877      3.79721      9.18941        -0.011896     -0.011964     -0.002505
      1.89559      7.62721      9.18404        -0.027834     -0.003361      0.008852
      5.66482      0.01834      9.14216         0.015794     -0.002325      0.001739
      5.66840      3.78397      9.17669        -0.000404     -0.007608     -0.021575
      5.67999      7.56679      9.17154        -0.014474     -0.015519     -0.062266
      9.39065     11.27590      9.09337        -0.010468      0.004636     -0.004472
      9.43068      3.80214      9.15892         0.018816     -0.005436      0.007840
      9.44851      7.62875      9.17414        -0.013133      0.008057      0.000752
     -0.00148     11.26214      7.48786         0.007446      0.022202      0.027765
     -0.00065      3.80104      7.55370        -0.038340     -0.012734      0.005674
      0.00551      7.57538      7.61093        -0.004523      0.010379     -0.000517
      3.79591     11.29665      7.57481         0.000909     -0.003660     -0.007441
      3.78194      3.82110      7.61640         0.020093     -0.003811      0.007693
      3.79423      7.54313      7.60802         0.018801      0.000134     -0.008337
      7.51388      0.02429      7.54264        -0.001014     -0.001381      0.023642
      7.53870      3.78117      7.59469         0.001440     -0.000081     -0.006255
      7.56083      7.54009      7.60174         0.002974      0.001473     -0.006276
 -----------------------------------------------------------------------------------
    total drift:                               -0.006857     -0.038326     -0.087618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27763295 eV

  energy  without entropy=    -1176.27763295  energy(sigma->0) =    -1176.27763295
 
 d Force = 0.3257082E-03[ 0.459E-04, 0.606E-03]  d Energy = 0.3152159E-03 0.105E-04
 d Force = 0.7333558E-01[ 0.705E-01, 0.761E-01]  d Ewald  = 0.7333347E-01 0.210E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8412: real time    2.8475


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0375: real time    0.2902
    FEWALD:  cpu time    0.0068: real time    0.0074

 real space projection operators:
  total allocation   :      26265.67 KBytes
  max/ min on nodes  :       2201.92       2180.11

    ORTHCH:  cpu time    0.3851: real time    0.3924
     LOOP+:  cpu time  430.0796: real time  436.6559


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3131: real time    0.3474
    SETDIJ:  cpu time    2.4045: real time    2.4496
     EDDAV:  cpu time   58.3203: real time   58.5891
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1258: real time    0.1258
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1660: real time   61.5142

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2124535E-02  (-0.1487943E-01)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9822473 magnetization       0.0003743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.66028914
  -Hartree energ DENC   =    -26080.99310873
  -exchange      EXHF   =      2657.99231942
  -V(xc)+E(xc)   XCENC  =      3214.39709404
  PAW double counting   =    104461.05334421  -103500.68238440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.19961035
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27551208 eV

  energy without entropy =    -1176.27551208  energy(sigma->0) =    -1176.27551208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3873: real time    0.3881
    SETDIJ:  cpu time    2.4387: real time    2.4429
     EDDAV:  cpu time   60.0692: real time   60.8092
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1284: real time    0.1285
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.0260: real time   63.7710

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.2982071E-02  (-0.1539606E-02)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9826921 magnetization       0.0003602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.66028914
  -Hartree energ DENC   =    -26081.02345288
  -exchange      EXHF   =      2658.00286910
  -V(xc)+E(xc)   XCENC  =      3214.39881154
  PAW double counting   =    104460.94187897  -103500.57598709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.17944752
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27849415 eV

  energy without entropy =    -1176.27849415  energy(sigma->0) =    -1176.27849415
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3251
    SETDIJ:  cpu time    2.5414: real time    2.5496
     EDDAV:  cpu time   58.1170: real time   58.7965
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1224
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1040: real time   61.7959

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.2160273E-03  (-0.1513811E-03)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9823155 magnetization       0.0003449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.66028914
  -Hartree energ DENC   =    -26081.06771986
  -exchange      EXHF   =      2658.00149164
  -V(xc)+E(xc)   XCENC  =      3214.39984836
  PAW double counting   =    104460.71166285  -103500.34963632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.13119059
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27871017 eV

  energy without entropy =    -1176.27871017  energy(sigma->0) =    -1176.27871017
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3238: real time    0.3246
    SETDIJ:  cpu time    2.4313: real time    2.4373
     EDDAV:  cpu time   58.0750: real time   58.8767
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.8310: real time   61.6394

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.8543255E-05  (-0.9128198E-05)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9823155 magnetization       0.0003449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.66028914
  -Hartree energ DENC   =    -26081.08910413
  -exchange      EXHF   =      2657.99945782
  -V(xc)+E(xc)   XCENC  =      3214.40005920
  PAW double counting   =    104460.65245670  -103500.29021615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.10818882
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27870163 eV

  energy without entropy =    -1176.27870163  energy(sigma->0) =    -1176.27870163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0936       2 -72.0747       3 -72.0706       4 -72.4800       5 -72.5168
       6 -72.0974       7 -72.4337       8 -72.4807       9 -72.0353      10 -72.0454
      11 -72.4210      12 -72.4905      13 -72.4271      14 -72.4909      15 -72.4590
      16 -72.4107      17 -72.4591      18 -72.4664      19 -72.3504      20 -72.4709
      21 -72.4740      22 -72.4715      23 -72.5251      24 -72.3550      25 -72.3799
      26 -72.4694      27 -72.0116      28 -72.4504      29 -72.4873      30 -72.4079
      31 -72.4554      32 -72.4956      33 -72.0559      34 -72.4161      35 -72.4302
      36 -63.8487      37 -64.1041      38 -64.1336      39 -64.1288      40 -64.1587
      41 -64.1788      42 -64.0815      43 -64.1089      44 -64.1207      45 -68.9220
      46 -63.8943      47 -64.6514      48 -64.1913      49 -64.1451      50 -64.1674
      51 -64.1373      52 -64.0891      53 -64.1247      54 -63.8728      55 -64.0873
      56 -64.1371      57 -64.1375      58 -64.1181      59 -64.1834      60 -64.1307
      61 -64.1038      62 -64.1659      63 -68.9234      64 -64.1365      65 -64.1925
      66 -64.6683      67 -64.1216      68 -64.1767      69 -63.8854      70 -64.0979
      71 -64.1511      72 -64.1923      73 -64.1411      74 -64.1277      75 -64.1619
      76 -64.1531      77 -64.1586      78 -64.1125      79 -64.0346      80 -64.0881
      81 -64.4227      82 -64.2409      83 -64.3150      84 -64.1998      85 -64.1663
      86 -64.1927      87 -63.9778      88 -64.0639      89 -64.0963      90 -64.1968
      91 -64.1152      92 -64.1729      93 -64.1317      94 -64.0894      95 -64.1458
      96 -64.1547      97 -64.0340      98 -64.1506      99 -64.4290     100 -63.9867
     101 -64.1992     102 -64.3250     103 -64.0932     104 -64.1853     105 -64.2521
     106 -64.0707     107 -64.1729
 
 
 
 E-fermi :   2.3990     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3989545432

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4904      1.00000
      2     -58.4828      1.00000
      3     -58.4647      1.00000
      4     -58.4628      1.00000
      5     -58.4563      1.00000
      6     -58.4546      1.00000
      7     -58.4450      1.00000
      8     -58.4440      1.00000
      9     -58.4422      1.00000
     10     -58.4384      1.00000
     11     -58.4357      1.00000
     12     -58.4339      1.00000
     13     -58.4322      1.00000
     14     -58.4185      1.00000
     15     -58.4158      1.00000
     16     -58.4137      1.00000
     17     -58.4091      1.00000
     18     -58.3999      1.00000
     19     -58.3949      1.00000
     20     -58.3930      1.00000
     21     -58.3924      1.00000
     22     -58.3897      1.00000
     23     -58.3737      1.00000
     24     -58.3692      1.00000
     25     -58.3344      1.00000
     26     -58.3322      1.00000
     27     -58.3278      1.00000
     28     -58.1243      1.00000
     29     -58.1198      1.00000
     30     -58.0958      1.00000
     31     -58.0936      1.00000
     32     -58.0720      1.00000
     33     -58.0521      1.00000
     34     -58.0388      1.00000
     35     -58.0272      1.00000
     36     -33.3116      1.00000
     37     -33.2897      1.00000
     38     -33.2775      1.00000
     39     -33.2610      1.00000
     40     -33.2580      1.00000
     41     -33.2551      1.00000
     42     -33.2349      1.00000
     43     -33.2296      1.00000
     44     -33.2100      1.00000
     45     -33.2088      1.00000
     46     -33.2056      1.00000
     47     -33.2041      1.00000
     48     -33.2015      1.00000
     49     -33.1922      1.00000
     50     -33.1842      1.00000
     51     -33.1725      1.00000
     52     -33.1644      1.00000
     53     -33.1593      1.00000
     54     -33.1499      1.00000
     55     -33.1417      1.00000
     56     -33.1337      1.00000
     57     -33.1226      1.00000
     58     -33.1181      1.00000
     59     -33.1152      1.00000
     60     -33.1133      1.00000
     61     -33.1097      1.00000
     62     -33.0990      1.00000
     63     -33.0918      1.00000
     64     -33.0910      1.00000
     65     -33.0864      1.00000
     66     -33.0817      1.00000
     67     -33.0722      1.00000
     68     -33.0721      1.00000
     69     -33.0685      1.00000
     70     -33.0645      1.00000
     71     -33.0633      1.00000
     72     -33.0527      1.00000
     73     -33.0516      1.00000
     74     -33.0482      1.00000
     75     -33.0449      1.00000
     76     -33.0409      1.00000
     77     -33.0389      1.00000
     78     -33.0339      1.00000
     79     -33.0294      1.00000
     80     -33.0281      1.00000
     81     -33.0231      1.00000
     82     -33.0225      1.00000
     83     -33.0149      1.00000
     84     -33.0127      1.00000
     85     -33.0061      1.00000
     86     -32.9989      1.00000
     87     -32.9981      1.00000
     88     -32.9925      1.00000
     89     -32.9909      1.00000
     90     -32.9875      1.00000
     91     -32.9767      1.00000
     92     -32.9702      1.00000
     93     -32.9668      1.00000
     94     -32.9607      1.00000
     95     -32.9566      1.00000
     96     -32.9516      1.00000
     97     -32.9500      1.00000
     98     -32.9426      1.00000
     99     -32.9400      1.00000
    100     -32.9375      1.00000
    101     -32.9316      1.00000
    102     -32.9232      1.00000
    103     -32.9186      1.00000
    104     -32.9156      1.00000
    105     -32.9117      1.00000
    106     -32.9058      1.00000
    107     -32.9044      1.00000
    108     -32.9018      1.00000
    109     -32.8896      1.00000
    110     -32.8871      1.00000
    111     -32.8838      1.00000
    112     -32.8807      1.00000
    113     -32.8776      1.00000
    114     -32.8685      1.00000
    115     -32.8645      1.00000
    116     -32.8592      1.00000
    117     -32.8572      1.00000
    118     -32.8491      1.00000
    119     -32.8448      1.00000
    120     -32.8230      1.00000
    121     -32.7897      1.00000
    122     -32.7692      1.00000
    123     -32.7673      1.00000
    124     -32.7625      1.00000
    125     -32.7157      1.00000
    126     -32.7134      1.00000
    127     -32.6993      1.00000
    128     -32.6960      1.00000
    129     -32.6924      1.00000
    130     -32.6792      1.00000
    131     -32.6763      1.00000
    132     -32.6752      1.00000
    133     -32.6708      1.00000
    134     -32.6582      1.00000
    135     -32.6385      1.00000
    136     -32.6306      1.00000
    137     -32.6185      1.00000
    138     -32.6019      1.00000
    139     -32.5728      1.00000
    140     -32.5640      1.00000
    141     -26.5827      1.00000
    142     -17.1676      1.00000
    143     -16.8079      1.00000
    144     -16.8003      1.00000
    145     -16.7679      1.00000
    146     -16.7021      1.00000
    147     -16.5814      1.00000
    148     -16.5712      1.00000
    149     -16.5235      1.00000
    150     -16.5018      1.00000
    151     -16.4649      1.00000
    152     -16.4268      1.00000
    153     -16.2802      1.00000
    154     -16.2364      1.00000
    155     -16.2209      1.00000
    156     -16.1217      1.00000
    157     -16.0982      1.00000
    158     -16.0492      1.00000
    159     -15.9786      1.00000
    160     -15.9683      1.00000
    161     -15.9611      1.00000
    162     -15.9541      1.00000
    163     -15.9502      1.00000
    164     -15.9425      1.00000
    165     -15.9105      1.00000
    166     -15.9090      1.00000
    167     -15.8979      1.00000
    168     -15.8822      1.00000
    169     -15.8723      1.00000
    170     -15.8648      1.00000
    171     -15.8572      1.00000
    172     -15.8464      1.00000
    173     -15.8420      1.00000
    174     -15.8303      1.00000
    175     -15.8126      1.00000
    176     -15.8081      1.00000
    177     -15.7823      1.00000
    178     -15.7552      1.00000
    179     -15.7002      1.00000
    180     -15.6679      1.00000
    181     -15.6602      1.00000
    182     -15.6464      1.00000
    183     -15.6401      1.00000
    184     -15.6330      1.00000
    185     -15.6303      1.00000
    186     -15.6066      1.00000
    187     -15.5769      1.00000
    188     -15.5607      1.00000
    189     -15.5560      1.00000
    190     -15.5413      1.00000
    191     -15.5296      1.00000
    192     -15.5287      1.00000
    193     -15.5161      1.00000
    194     -15.5002      1.00000
    195     -15.4816      1.00000
    196     -15.4783      1.00000
    197     -15.4645      1.00000
    198     -15.4604      1.00000
    199     -15.4485      1.00000
    200     -15.4390      1.00000
    201     -15.4299      1.00000
    202     -15.4097      1.00000
    203     -15.4040      1.00000
    204     -15.3741      1.00000
    205     -15.3486      1.00000
    206     -15.3362      1.00000
    207     -15.3072      1.00000
    208     -15.1656      1.00000
    209     -15.1014      1.00000
    210     -15.0712      1.00000
    211     -15.0393      1.00000
    212     -13.2901      1.00000
    213      -6.4697      1.00000
    214      -6.1060      1.00000
    215      -4.3096      1.00000
    216      -3.0482      1.00000
    217      -3.0155      1.00000
    218      -3.0119      1.00000
    219      -2.9826      1.00000
    220      -2.9747      1.00000
    221      -2.9677      1.00000
    222      -2.9625      1.00000
    223      -2.9558      1.00000
    224      -2.9241      1.00000
    225      -2.9049      1.00000
    226      -2.9014      1.00000
    227      -2.8895      1.00000
    228      -2.8488      1.00000
    229      -2.8470      1.00000
    230      -2.8433      1.00000
    231      -2.8046      1.00000
    232      -2.7706      1.00000
    233      -2.7473      1.00000
    234      -2.7315      1.00000
    235      -2.6413      1.00000
    236      -2.5095      1.00000
    237      -2.4996      1.00000
    238      -2.4270      1.00000
    239      -2.3715      1.00000
    240      -2.3692      1.00000
    241      -2.3253      1.00000
    242      -2.3186      1.00000
    243      -2.2634      1.00000
    244      -2.1706      1.00000
    245      -2.1482      1.00000
    246      -2.1372      1.00000
    247      -2.0915      1.00000
    248      -1.9827      1.00000
    249      -1.9811      1.00000
    250      -1.9763      1.00000
    251      -1.9325      1.00000
    252      -1.9281      1.00000
    253      -1.9213      1.00000
    254      -1.9108      1.00000
    255      -1.9045      1.00000
    256      -1.9039      1.00000
    257      -1.8856      1.00000
    258      -1.8815      1.00000
    259      -1.8680      1.00000
    260      -1.8591      1.00000
    261      -1.8319      1.00000
    262      -1.8132      1.00000
    263      -1.7843      1.00000
    264      -1.7814      1.00000
    265      -1.7625      1.00000
    266      -1.7445      1.00000
    267      -1.7200      1.00000
    268      -1.7149      1.00000
    269      -1.7016      1.00000
    270      -1.6637      1.00000
    271      -1.6518      1.00000
    272      -1.6422      1.00000
    273      -1.6386      1.00000
    274      -1.6068      1.00000
    275      -1.5965      1.00000
    276      -1.5746      1.00000
    277      -1.5652      1.00000
    278      -1.4589      1.00000
    279      -1.4392      1.00000
    280      -1.4219      1.00000
    281      -1.4086      1.00000
    282      -1.3631      1.00000
    283      -1.3554      1.00000
    284      -1.3212      1.00000
    285      -1.2982      1.00000
    286      -1.2921      1.00000
    287      -1.2640      1.00000
    288      -1.2572      1.00000
    289      -1.2351      1.00000
    290      -1.2274      1.00000
    291      -1.2173      1.00000
    292      -1.2082      1.00000
    293      -1.1865      1.00000
    294      -1.1743      1.00000
    295      -1.1583      1.00000
    296      -1.1496      1.00000
    297      -1.1287      1.00000
    298      -1.1264      1.00000
    299      -1.1116      1.00000
    300      -1.0998      1.00000
    301      -1.0863      1.00000
    302      -1.0771      1.00000
    303      -1.0621      1.00000
    304      -1.0517      1.00000
    305      -1.0380      1.00000
    306      -1.0218      1.00000
    307      -1.0158      1.00000
    308      -0.9943      1.00000
    309      -0.9755      1.00000
    310      -0.9581      1.00000
    311      -0.9525      1.00000
    312      -0.9499      1.00000
    313      -0.9447      1.00000
    314      -0.9148      1.00000
    315      -0.9017      1.00000
    316      -0.8969      1.00000
    317      -0.8409      1.00000
    318      -0.8182      1.00000
    319      -0.7985      1.00000
    320      -0.7546      1.00000
    321      -0.7126      1.00000
    322      -0.7080      1.00000
    323      -0.6288      1.00000
    324      -0.5952      1.00000
    325      -0.5497      1.00000
    326      -0.5247      1.00000
    327      -0.4873      1.00000
    328      -0.3407      1.00000
    329      -0.2867      1.00000
    330      -0.2368      1.00000
    331      -0.2191      1.00000
    332      -0.2048      1.00000
    333      -0.1685      1.00000
    334      -0.1363      1.00000
    335      -0.1243      1.00000
    336      -0.1025      1.00000
    337      -0.0997      1.00000
    338      -0.0855      1.00000
    339      -0.0717      1.00000
    340      -0.0496      1.00000
    341      -0.0409      1.00000
    342      -0.0372      1.00000
    343      -0.0233      1.00000
    344      -0.0173      1.00000
    345       0.0588      1.00000
    346       0.0696      1.00000
    347       0.1149      1.00000
    348       0.1400      1.00000
    349       0.1696      1.00000
    350       0.2878      1.00000
    351       0.3341      1.00000
    352       0.3569      1.00000
    353       0.3795      1.00000
    354       0.4013      1.00000
    355       0.4125      1.00000
    356       0.4498      1.00000
    357       0.4608      1.00000
    358       0.4866      1.00000
    359       0.4915      1.00000
    360       0.5345      1.00000
    361       0.5524      1.00000
    362       0.5613      1.00000
    363       0.5946      1.00000
    364       0.6271      1.00000
    365       0.6537      1.00000
    366       0.6623      1.00000
    367       0.6892      1.00000
    368       0.7171      1.00000
    369       0.7266      1.00000
    370       0.7476      1.00000
    371       0.7789      1.00000
    372       0.8011      1.00000
    373       0.8299      1.00000
    374       0.8432      1.00000
    375       0.9320      1.00000
    376       0.9346      1.00000
    377       0.9999      1.00000
    378       1.0346      1.00000
    379       1.0681      1.00000
    380       1.0781      1.00000
    381       1.0857      1.00000
    382       1.1342      1.00000
    383       1.1644      1.00000
    384       1.1825      1.00000
    385       1.1920      1.00000
    386       1.2189      1.00000
    387       1.2443      1.00000
    388       1.2623      1.00000
    389       1.2970      1.00000
    390       1.2983      1.00000
    391       1.3125      1.00000
    392       1.3244      1.00000
    393       1.3666      1.00000
    394       1.3709      1.00000
    395       1.3722      1.00000
    396       1.3898      1.00000
    397       1.3940      1.00000
    398       1.3975      1.00000
    399       1.4152      1.00000
    400       1.4227      1.00000
    401       1.4369      1.00000
    402       1.4418      1.00000
    403       1.4500      1.00000
    404       1.4859      1.00000
    405       1.5092      1.00000
    406       1.5464      1.00000
    407       1.5622      1.00000
    408       1.5901      1.00000
    409       1.6203      1.00000
    410       1.6448      1.00000
    411       1.6624      1.00000
    412       1.6835      1.00000
    413       1.7785      1.00000
    414       1.8624      1.00000
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    418       1.9765      1.00000
    419       1.9839      1.00000
    420       1.9889      1.00000
    421       2.0063      1.00000
    422       2.0260      1.00000
    423       2.0830      1.00000
    424       2.1308      1.00000
    425       2.1373      1.00000
    426       2.1560      1.00000
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    439       6.9943      0.00000
    440       7.0576      0.00000
    441       7.0903      0.00000
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    443       7.0999      0.00000
    444       7.1106      0.00000
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    465       7.3993      0.00000
    466       7.4219      0.00000
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    500       7.9934      0.00000
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    566      10.1984      0.00000
    567      10.2143      0.00000
    568      10.2301      0.00000
 Fermi energy:         2.3989545432

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4904      1.00000
      2     -58.4828      1.00000
      3     -58.4646      1.00000
      4     -58.4628      1.00000
      5     -58.4563      1.00000
      6     -58.4547      1.00000
      7     -58.4450      1.00000
      8     -58.4440      1.00000
      9     -58.4422      1.00000
     10     -58.4383      1.00000
     11     -58.4357      1.00000
     12     -58.4339      1.00000
     13     -58.4322      1.00000
     14     -58.4185      1.00000
     15     -58.4158      1.00000
     16     -58.4137      1.00000
     17     -58.4091      1.00000
     18     -58.4005      1.00000
     19     -58.3949      1.00000
     20     -58.3930      1.00000
     21     -58.3920      1.00000
     22     -58.3895      1.00000
     23     -58.3737      1.00000
     24     -58.3692      1.00000
     25     -58.3343      1.00000
     26     -58.3321      1.00000
     27     -58.3278      1.00000
     28     -58.1236      1.00000
     29     -58.1207      1.00000
     30     -58.0971      1.00000
     31     -58.0921      1.00000
     32     -58.0732      1.00000
     33     -58.0508      1.00000
     34     -58.0367      1.00000
     35     -58.0296      1.00000
     36     -33.3116      1.00000
     37     -33.2897      1.00000
     38     -33.2775      1.00000
     39     -33.2610      1.00000
     40     -33.2580      1.00000
     41     -33.2551      1.00000
     42     -33.2349      1.00000
     43     -33.2296      1.00000
     44     -33.2100      1.00000
     45     -33.2088      1.00000
     46     -33.2057      1.00000
     47     -33.2041      1.00000
     48     -33.2015      1.00000
     49     -33.1922      1.00000
     50     -33.1842      1.00000
     51     -33.1725      1.00000
     52     -33.1644      1.00000
     53     -33.1593      1.00000
     54     -33.1499      1.00000
     55     -33.1417      1.00000
     56     -33.1337      1.00000
     57     -33.1226      1.00000
     58     -33.1181      1.00000
     59     -33.1152      1.00000
     60     -33.1133      1.00000
     61     -33.1098      1.00000
     62     -33.0991      1.00000
     63     -33.0919      1.00000
     64     -33.0910      1.00000
     65     -33.0864      1.00000
     66     -33.0817      1.00000
     67     -33.0722      1.00000
     68     -33.0721      1.00000
     69     -33.0685      1.00000
     70     -33.0645      1.00000
     71     -33.0634      1.00000
     72     -33.0527      1.00000
     73     -33.0516      1.00000
     74     -33.0482      1.00000
     75     -33.0449      1.00000
     76     -33.0409      1.00000
     77     -33.0389      1.00000
     78     -33.0339      1.00000
     79     -33.0294      1.00000
     80     -33.0281      1.00000
     81     -33.0231      1.00000
     82     -33.0225      1.00000
     83     -33.0149      1.00000
     84     -33.0127      1.00000
     85     -33.0061      1.00000
     86     -32.9989      1.00000
     87     -32.9981      1.00000
     88     -32.9924      1.00000
     89     -32.9910      1.00000
     90     -32.9875      1.00000
     91     -32.9767      1.00000
     92     -32.9702      1.00000
     93     -32.9668      1.00000
     94     -32.9607      1.00000
     95     -32.9566      1.00000
     96     -32.9516      1.00000
     97     -32.9501      1.00000
     98     -32.9426      1.00000
     99     -32.9400      1.00000
    100     -32.9375      1.00000
    101     -32.9316      1.00000
    102     -32.9232      1.00000
    103     -32.9186      1.00000
    104     -32.9155      1.00000
    105     -32.9117      1.00000
    106     -32.9059      1.00000
    107     -32.9043      1.00000
    108     -32.9018      1.00000
    109     -32.8896      1.00000
    110     -32.8871      1.00000
    111     -32.8836      1.00000
    112     -32.8810      1.00000
    113     -32.8776      1.00000
    114     -32.8686      1.00000
    115     -32.8644      1.00000
    116     -32.8591      1.00000
    117     -32.8573      1.00000
    118     -32.8491      1.00000
    119     -32.8448      1.00000
    120     -32.8230      1.00000
    121     -32.7904      1.00000
    122     -32.7692      1.00000
    123     -32.7673      1.00000
    124     -32.7620      1.00000
    125     -32.7155      1.00000
    126     -32.7136      1.00000
    127     -32.6998      1.00000
    128     -32.6953      1.00000
    129     -32.6927      1.00000
    130     -32.6793      1.00000
    131     -32.6766      1.00000
    132     -32.6750      1.00000
    133     -32.6708      1.00000
    134     -32.6579      1.00000
    135     -32.6380      1.00000
    136     -32.6312      1.00000
    137     -32.6180      1.00000
    138     -32.6024      1.00000
    139     -32.5720      1.00000
    140     -32.5649      1.00000
    141     -26.5826      1.00000
    142     -17.1675      1.00000
    143     -16.8079      1.00000
    144     -16.8002      1.00000
    145     -16.7680      1.00000
    146     -16.7020      1.00000
    147     -16.5809      1.00000
    148     -16.5715      1.00000
    149     -16.5235      1.00000
    150     -16.5019      1.00000
    151     -16.4649      1.00000
    152     -16.4265      1.00000
    153     -16.2800      1.00000
    154     -16.2364      1.00000
    155     -16.2209      1.00000
    156     -16.1217      1.00000
    157     -16.0983      1.00000
    158     -16.0493      1.00000
    159     -15.9782      1.00000
    160     -15.9684      1.00000
    161     -15.9610      1.00000
    162     -15.9528      1.00000
    163     -15.9513      1.00000
    164     -15.9426      1.00000
    165     -15.9103      1.00000
    166     -15.9090      1.00000
    167     -15.8980      1.00000
    168     -15.8818      1.00000
    169     -15.8724      1.00000
    170     -15.8650      1.00000
    171     -15.8571      1.00000
    172     -15.8469      1.00000
    173     -15.8418      1.00000
    174     -15.8304      1.00000
    175     -15.8130      1.00000
    176     -15.8077      1.00000
    177     -15.7821      1.00000
    178     -15.7551      1.00000
    179     -15.7004      1.00000
    180     -15.6678      1.00000
    181     -15.6598      1.00000
    182     -15.6463      1.00000
    183     -15.6399      1.00000
    184     -15.6330      1.00000
    185     -15.6305      1.00000
    186     -15.6066      1.00000
    187     -15.5770      1.00000
    188     -15.5600      1.00000
    189     -15.5559      1.00000
    190     -15.5412      1.00000
    191     -15.5297      1.00000
    192     -15.5289      1.00000
    193     -15.5161      1.00000
    194     -15.5000      1.00000
    195     -15.4816      1.00000
    196     -15.4783      1.00000
    197     -15.4645      1.00000
    198     -15.4600      1.00000
    199     -15.4484      1.00000
    200     -15.4390      1.00000
    201     -15.4298      1.00000
    202     -15.4105      1.00000
    203     -15.4040      1.00000
    204     -15.3741      1.00000
    205     -15.3484      1.00000
    206     -15.3362      1.00000
    207     -15.3072      1.00000
    208     -15.1662      1.00000
    209     -15.1072      1.00000
    210     -15.0656      1.00000
    211     -15.0386      1.00000
    212     -13.2901      1.00000
    213      -6.4783      1.00000
    214      -6.1074      1.00000
    215      -4.2985      1.00000
    216      -3.0487      1.00000
    217      -3.0156      1.00000
    218      -3.0120      1.00000
    219      -2.9827      1.00000
    220      -2.9747      1.00000
    221      -2.9671      1.00000
    222      -2.9629      1.00000
    223      -2.9558      1.00000
    224      -2.9242      1.00000
    225      -2.9049      1.00000
    226      -2.9015      1.00000
    227      -2.8893      1.00000
    228      -2.8482      1.00000
    229      -2.8473      1.00000
    230      -2.8433      1.00000
    231      -2.8046      1.00000
    232      -2.7706      1.00000
    233      -2.7475      1.00000
    234      -2.7315      1.00000
    235      -2.6413      1.00000
    236      -2.5102      1.00000
    237      -2.4991      1.00000
    238      -2.4269      1.00000
    239      -2.3720      1.00000
    240      -2.3686      1.00000
    241      -2.3249      1.00000
    242      -2.3187      1.00000
    243      -2.2628      1.00000
    244      -2.1710      1.00000
    245      -2.1479      1.00000
    246      -2.1365      1.00000
    247      -2.0919      1.00000
    248      -1.9826      1.00000
    249      -1.9795      1.00000
    250      -1.9771      1.00000
    251      -1.9323      1.00000
    252      -1.9279      1.00000
    253      -1.9213      1.00000
    254      -1.9099      1.00000
    255      -1.9047      1.00000
    256      -1.9031      1.00000
    257      -1.8860      1.00000
    258      -1.8816      1.00000
    259      -1.8680      1.00000
    260      -1.8590      1.00000
    261      -1.8318      1.00000
    262      -1.8130      1.00000
    263      -1.7845      1.00000
    264      -1.7811      1.00000
    265      -1.7625      1.00000
    266      -1.7443      1.00000
    267      -1.7200      1.00000
    268      -1.7147      1.00000
    269      -1.7020      1.00000
    270      -1.6643      1.00000
    271      -1.6516      1.00000
    272      -1.6414      1.00000
    273      -1.6384      1.00000
    274      -1.6068      1.00000
    275      -1.5964      1.00000
    276      -1.5746      1.00000
    277      -1.5659      1.00000
    278      -1.4593      1.00000
    279      -1.4386      1.00000
    280      -1.4228      1.00000
    281      -1.4078      1.00000
    282      -1.3630      1.00000
    283      -1.3557      1.00000
    284      -1.3214      1.00000
    285      -1.2982      1.00000
    286      -1.2917      1.00000
    287      -1.2638      1.00000
    288      -1.2574      1.00000
    289      -1.2348      1.00000
    290      -1.2277      1.00000
    291      -1.2167      1.00000
    292      -1.2089      1.00000
    293      -1.1866      1.00000
    294      -1.1743      1.00000
    295      -1.1583      1.00000
    296      -1.1500      1.00000
    297      -1.1282      1.00000
    298      -1.1272      1.00000
    299      -1.1111      1.00000
    300      -1.1003      1.00000
    301      -1.0859      1.00000
    302      -1.0770      1.00000
    303      -1.0616      1.00000
    304      -1.0520      1.00000
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    320      -0.7546      1.00000
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    336      -0.1016      1.00000
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    432       6.8922      0.00000
    433       6.9060      0.00000
    434       6.9255      0.00000
    435       6.9489      0.00000
    436       6.9565      0.00000
    437       6.9668      0.00000
    438       6.9767      0.00000
    439       6.9943      0.00000
    440       7.0576      0.00000
    441       7.0904      0.00000
    442       7.0933      0.00000
    443       7.0986      0.00000
    444       7.1110      0.00000
    445       7.1151      0.00000
    446       7.1304      0.00000
    447       7.1393      0.00000
    448       7.1520      0.00000
    449       7.1557      0.00000
    450       7.1745      0.00000
    451       7.1891      0.00000
    452       7.2001      0.00000
    453       7.2083      0.00000
    454       7.2272      0.00000
    455       7.2597      0.00000
    456       7.2661      0.00000
    457       7.2724      0.00000
    458       7.2763      0.00000
    459       7.2907      0.00000
    460       7.3057      0.00000
    461       7.3247      0.00000
    462       7.3519      0.00000
    463       7.3591      0.00000
    464       7.3893      0.00000
    465       7.3991      0.00000
    466       7.4219      0.00000
    467       7.4353      0.00000
    468       7.4406      0.00000
    469       7.4634      0.00000
    470       7.4701      0.00000
    471       7.4893      0.00000
    472       7.5069      0.00000
    473       7.5111      0.00000
    474       7.5403      0.00000
    475       7.5540      0.00000
    476       7.5609      0.00000
    477       7.5746      0.00000
    478       7.5959      0.00000
    479       7.6054      0.00000
    480       7.6104      0.00000
    481       7.6255      0.00000
    482       7.6294      0.00000
    483       7.6633      0.00000
    484       7.6738      0.00000
    485       7.6909      0.00000
    486       7.7198      0.00000
    487       7.7365      0.00000
    488       7.7625      0.00000
    489       7.7780      0.00000
    490       7.8676      0.00000
    491       7.8735      0.00000
    492       7.8783      0.00000
    493       7.8832      0.00000
    494       7.9105      0.00000
    495       7.9202      0.00000
    496       7.9512      0.00000
    497       7.9604      0.00000
    498       7.9693      0.00000
    499       7.9796      0.00000
    500       7.9932      0.00000
    501       8.0200      0.00000
    502       8.0400      0.00000
    503       8.0556      0.00000
    504       8.1053      0.00000
    505       8.1678      0.00000
    506       8.2419      0.00000
    507       8.2821      0.00000
    508       8.2844      0.00000
    509       8.3010      0.00000
    510       8.3422      0.00000
    511       8.3461      0.00000
    512       8.3784      0.00000
    513       8.3818      0.00000
    514       8.3872      0.00000
    515       8.4050      0.00000
    516       8.4279      0.00000
    517       8.4583      0.00000
    518       8.4714      0.00000
    519       8.4798      0.00000
    520       8.5032      0.00000
    521       8.5738      0.00000
    522       8.5948      0.00000
    523       8.5966      0.00000
    524       8.6527      0.00000
    525       8.6611      0.00000
    526       8.7341      0.00000
    527       8.8293      0.00000
    528       8.8463      0.00000
    529       8.8807      0.00000
    530       8.9005      0.00000
    531       8.9472      0.00000
    532       8.9833      0.00000
    533       9.0120      0.00000
    534       9.0269      0.00000
    535       9.0551      0.00000
    536       9.1119      0.00000
    537       9.1520      0.00000
    538       9.1912      0.00000
    539       9.1965      0.00000
    540       9.2239      0.00000
    541       9.2309      0.00000
    542       9.2639      0.00000
    543       9.2736      0.00000
    544       9.3521      0.00000
    545       9.3639      0.00000
    546       9.5001      0.00000
    547       9.5330      0.00000
    548       9.6929      0.00000
    549       9.7114      0.00000
    550       9.7828      0.00000
    551       9.8243      0.00000
    552       9.8266      0.00000
    553       9.8483      0.00000
    554       9.8902      0.00000
    555       9.9013      0.00000
    556       9.9193      0.00000
    557       9.9329      0.00000
    558       9.9648      0.00000
    559       9.9828      0.00000
    560      10.0109      0.00000
    561      10.0608      0.00000
    562      10.0665      0.00000
    563      10.0945      0.00000
    564      10.1449      0.00000
    565      10.1633      0.00000
    566      10.1983      0.00000
    567      10.2145      0.00000
    568      10.2307      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.837 -19.137   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.137   7.109   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.108   0.042  -0.004   7.510  -0.030   0.003
  0.009   0.003   0.042 -23.157  -0.001  -0.030   7.546   0.001
 -0.001  -0.000  -0.004  -0.001 -23.159   0.003   0.001   7.548
 -0.028   0.002   7.510  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.546   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.548  -0.001  -0.001   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.136   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.136   7.109   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.107   0.042  -0.004   7.510  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.004  -0.001 -23.159   0.003   0.001   7.548
 -0.028   0.002   7.510  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.000
  0.001  -0.000   0.003   0.001   7.548  -0.001  -0.000   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.031   0.002  -0.034   0.014
 -0.135   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.039   0.516  -0.293   0.012  -0.311   0.025  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.042   0.002   0.093  -0.004   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.021   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.026  -0.454   0.210   0.010   0.451  -0.017   0.290  -0.130
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.036   0.056  -0.005   0.302  -0.006   0.021  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.047   0.011  -0.010   0.314  -0.011  -0.036  -0.007   0.006
 -0.003  -0.039   0.005   0.002   0.021   0.026   0.010   0.047   3.162  -0.058   0.068   0.589   0.181  -1.887   0.034  -0.047
  0.038   0.516  -0.081   0.001   0.002  -0.454  -0.036   0.011  -0.058   4.296  -0.621  -0.044  -1.334   0.034  -2.672   0.389
 -0.015  -0.293   0.042   0.017  -0.002   0.210   0.056  -0.010   0.068  -0.621   8.531   0.049   0.515  -0.047   0.385  -5.556
 -0.000   0.012   0.002  -0.001   0.048   0.010  -0.005   0.314   0.589  -0.044   0.049   3.264   0.058  -0.375   0.026  -0.034
 -0.031  -0.311   0.093   0.062  -0.002   0.451   0.302  -0.011   0.181  -1.334   0.515   0.058  10.437  -0.124   0.868  -0.356
  0.002   0.025  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.887   0.034  -0.047  -0.375  -0.124   1.132  -0.021   0.033
 -0.034  -0.322   0.071  -0.002  -0.002   0.290   0.021  -0.007   0.034  -2.672   0.385   0.026   0.868  -0.021   1.689  -0.253
  0.014   0.192  -0.036  -0.015   0.002  -0.130  -0.034   0.006  -0.047   0.389  -5.556  -0.034  -0.356   0.033  -0.253   3.661
  0.000  -0.009  -0.002   0.001  -0.045  -0.006   0.003  -0.209  -0.377   0.026  -0.034  -2.073  -0.039   0.243  -0.016   0.024
  0.027   0.195  -0.078  -0.055   0.002  -0.285  -0.208   0.007  -0.124   0.865  -0.357  -0.039  -6.918   0.086  -0.582   0.252
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.244
    2        2.255   6.326   1.791  10.372
    3        2.255   6.327   1.791  10.373
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.232   6.317   1.695  10.244
    7        2.230   6.320   1.618  10.168
    8        2.230   6.320   1.616  10.165
    9        2.251   6.326   1.769  10.347
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.673  10.205
   12        2.230   6.321   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.230   6.319   1.618  10.167
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.658  10.230
   19        2.233   6.327   1.650  10.211
   20        2.233   6.326   1.631  10.190
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.314   1.614  10.157
   24        2.234   6.328   1.650  10.211
   25        2.229   6.318   1.612  10.159
   26        2.228   6.315   1.618  10.160
   27        2.252   6.328   1.773  10.353
   28        2.229   6.316   1.625  10.170
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.214
   31        2.230   6.319   1.619  10.168
   32        2.230   6.319   1.619  10.167
   33        2.235   6.315   1.673  10.222
   34        2.229   6.318   1.617  10.164
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.618   3.347   0.000   4.965
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.146
   48        1.575   3.550   0.000   5.124
   49        1.575   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.109
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.620   3.340   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.496   0.000   5.092
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.545   0.000   5.120
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.577   3.553   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.550   0.000   5.126
   96        1.578   3.558   0.000   5.135
   97        1.576   3.554   0.000   5.131
   98        1.576   3.550   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.567   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.293  57.818 725.942



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52       -0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.006   0.000  -0.006
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1161: real time    0.1169
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORHF :  cpu time  113.2079: real time  114.8775
    FORNL :  cpu time    0.9372: real time    0.9374
    STRESS:  cpu time    2.4700: real time    2.4707
    FORCOR:  cpu time    0.3457: real time    0.3456
    FORHAR:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21474.05589-21474.64405-14972.48119   212.15654   297.45004   281.47497
  Hartree  7282.35434  7282.90469 11515.87137    88.96680   185.05605   177.51091
  E(xc)   -3311.04986 -3311.03394 -3309.93535     0.37992     0.21628     0.19271
  Local     -90.86766   -90.79569-10772.76731  -277.75449  -474.19375  -451.27708
  n-local -1039.43018 -1039.40403 -1036.37799    -2.60536    -2.19245    -2.08295
  augment  2306.36693  2306.30998  2302.15125    -1.27170     0.13128     0.09854
  Kinetic 15836.84980 15835.64986 15789.49509   -19.21576    -4.75131    -4.21814
  Fock    -2681.56616 -2681.41831 -2681.31914    -0.70272    -0.92186    -0.84577
  -------------------------------------------------------------------------------------
  Total      -2.15545    -3.18826     3.87996    -0.04677     0.79425     0.85319
  in kB      -2.81262    -4.16032     5.06291    -0.06103     1.03641     1.11332
  external pressure =       -0.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.894E+02 -.469E+01   0.119E+02 -.902E+02 0.499E+01   0.846E-01 -.266E+01 -.542E+00   0.118E-01 0.904E-02 -.429E-02
   0.143E+02 -.192E+03 0.155E+02   -.145E+02 0.189E+03 -.169E+02   -.682E-01 -.204E+01 -.157E+01   0.160E-01 0.437E-02 -.225E-02
   0.190E+03 -.144E+02 -.168E+02   -.187E+03 0.145E+02 0.183E+02   0.198E+01 0.704E-01 0.161E+01   -.172E-01 0.196E-01 0.105E-01
   0.309E+02 0.526E+02 0.251E+01   -.310E+02 -.526E+02 -.249E+01   0.452E-01 -.158E-01 0.117E+00   0.110E-02 -.252E-02 -.366E-02
   0.448E+02 -.455E+02 -.269E+00   -.446E+02 0.453E+02 0.233E+00   0.313E+00 -.259E+00 0.359E-01   0.365E-02 0.150E-01 0.599E-02
   -.909E+02 0.895E+01 0.329E+01   0.917E+02 -.895E+01 -.370E+01   0.260E+01 -.771E-01 0.507E+00   -.106E-01 -.137E-01 0.838E-02
   -.174E+02 0.156E+02 -.534E+00   0.176E+02 -.159E+02 0.516E+00   0.311E+00 -.260E+00 0.117E-01   0.620E-02 0.571E-02 -.856E-03
   -.535E+02 -.313E+02 -.200E+01   0.535E+02 0.314E+02 0.198E+01   0.338E-01 0.302E-02 -.711E-01   -.181E-02 0.720E-02 -.494E-02
   0.152E+02 0.803E+01 -.295E+03   -.157E+02 -.728E+01 0.293E+03   -.355E+00 0.151E+01 -.156E+01   0.848E-02 0.203E-02 -.112E-02
   -.157E+01 0.797E+02 -.151E+03   0.143E+01 -.817E+02 0.152E+03   -.114E+00 -.168E+01 0.117E+01   0.376E-02 0.464E-02 -.161E-01
   -.230E+01 -.105E+03 -.430E+02   0.203E+01 0.102E+03 0.420E+02   -.200E+00 -.232E+01 -.157E+00   0.182E-01 -.608E-03 -.219E-02
   0.457E+02 -.316E+02 -.460E+02   -.456E+02 0.316E+02 0.463E+02   -.127E+00 0.556E-02 0.998E-01   -.900E-02 -.833E-02 -.133E-01
   0.416E+02 0.302E+02 -.628E+02   -.418E+02 -.303E+02 0.626E+02   -.507E-01 -.141E+00 -.387E+00   -.246E-01 -.498E-02 0.557E-02
   0.248E+02 0.545E+01 -.178E+02   -.247E+02 -.547E+01 0.178E+02   0.134E+00 -.811E-01 -.148E-01   0.203E-01 0.903E-02 0.876E-02
   -.459E+02 -.222E+02 -.302E+02   0.458E+02 0.222E+02 0.307E+02   -.180E-01 0.155E-01 0.342E+00   0.801E-03 0.278E-02 0.224E-02
   -.203E+02 0.222E+02 -.318E+02   0.205E+02 -.224E+02 0.317E+02   0.571E-01 -.143E+00 -.760E-01   -.576E-02 0.705E-02 0.351E-02
   -.237E+02 0.504E+00 -.105E+02   0.237E+02 -.510E+00 0.106E+02   -.213E-02 -.728E-01 0.107E+00   0.126E-01 0.139E-01 0.149E-01
   0.289E+02 -.295E+02 0.261E+00   -.281E+02 0.287E+02 -.308E+00   0.551E+00 -.549E+00 -.606E-01   -.132E-01 -.472E-02 0.255E-02
   -.218E+01 0.215E+02 0.739E+01   0.163E+01 -.205E+02 -.699E+01   -.972E+00 0.637E+00 0.289E+00   -.836E-02 0.396E-02 -.838E-03
   0.218E+02 -.302E+01 -.331E+01   -.217E+02 0.297E+01 0.329E+01   0.648E-01 -.920E-01 0.135E+00   0.151E-01 0.860E-02 0.614E-02
   0.706E+01 -.227E+02 0.546E+01   -.697E+01 0.227E+02 -.543E+01   0.111E+00 -.375E-01 -.127E+00   -.222E-01 0.103E-01 0.444E-02
   0.349E+01 0.237E+02 0.172E+02   -.361E+01 -.235E+02 -.170E+02   -.134E+00 0.210E+00 0.159E+00   -.157E-01 0.322E-02 0.114E-01
   0.800E+00 0.918E+00 -.969E+00   -.703E+00 -.104E+01 0.969E+00   0.107E+00 -.115E-01 -.315E-02   -.152E-02 0.451E-02 -.281E-02
   -.179E+02 -.554E+00 -.505E+01   0.170E+02 0.111E+01 0.459E+01   -.662E+00 0.821E+00 -.270E+00   -.149E-01 0.700E-02 0.718E-02
   -.253E+01 0.479E+01 0.197E+01   0.275E+01 -.501E+01 -.196E+01   0.769E-01 -.166E+00 0.215E-01   -.629E-02 0.818E-02 0.510E-02
   -.220E+02 -.466E+00 -.166E+02   0.218E+02 0.559E+00 0.164E+02   -.163E+00 0.912E-01 -.171E+00   0.164E-01 0.431E-02 -.871E-02
   -.998E+01 -.143E+02 0.295E+03   0.926E+01 0.148E+02 -.293E+03   -.149E+01 0.324E+00 0.147E+01   -.813E-02 -.489E-02 -.321E-02
   0.212E+02 0.499E+02 0.303E+02   -.212E+02 -.498E+02 -.307E+02   0.338E-01 0.312E-01 -.355E+00   0.660E-02 -.104E-01 -.267E-01
   0.299E+02 -.462E+02 0.468E+02   -.300E+02 0.462E+02 -.471E+02   0.298E-01 0.897E-01 -.133E+00   0.171E-01 -.118E-01 -.609E-02
   0.111E+03 0.767E+00 0.408E+02   -.108E+03 -.575E+00 -.398E+02   0.245E+01 0.204E+00 0.936E-01   0.950E-03 -.838E-03 -.209E-01
   -.603E+00 0.241E+02 0.938E+01   0.605E+00 -.241E+02 -.941E+01   0.139E+00 0.706E-02 -.161E+00   -.655E-02 -.119E-01 -.197E-02
   -.412E+01 -.254E+02 0.175E+02   0.414E+01 0.253E+02 -.174E+02   0.108E+00 -.143E+00 0.462E-02   -.823E-02 -.163E-01 -.810E-02
   -.836E+02 0.161E+01 0.150E+03   0.855E+02 -.148E+01 -.151E+03   0.166E+01 0.765E-01 -.119E+01   0.356E-02 -.664E-03 0.241E-01
   -.224E+02 0.206E+02 0.325E+02   0.225E+02 -.208E+02 -.324E+02   0.266E+00 -.218E+00 0.770E-01   0.112E-01 0.775E-03 -.207E-02
   -.298E+02 -.402E+02 0.630E+02   0.299E+02 0.404E+02 -.627E+02   0.171E+00 0.731E-01 0.369E+00   0.106E-01 -.738E-02 0.731E-02
   0.961E+01 0.859E+01 -.133E+03   -.995E+01 -.770E+01 0.137E+03   0.315E+00 -.794E+00 -.332E+01   -.541E-02 0.608E-02 -.116E-01
   0.963E+00 0.922E+02 0.760E+02   -.112E+01 -.101E+03 -.830E+02   0.130E+00 0.785E+01 0.621E+01   0.944E-02 0.845E-02 -.146E-01
   0.917E+01 -.376E+02 0.670E+02   -.922E+01 0.353E+02 -.753E+02   0.411E-01 0.201E+01 0.719E+01   0.888E-02 0.974E-02 0.964E-02
   0.498E+02 -.427E+01 0.624E+02   -.509E+02 0.425E+01 -.698E+02   0.101E+01 0.297E-01 0.651E+01   -.814E-02 0.228E-02 -.252E-02
   0.110E+02 0.181E+02 0.860E+02   -.107E+02 -.187E+02 -.932E+02   -.263E+00 0.500E+00 0.628E+01   -.879E-02 -.130E-03 0.407E-03
   0.816E+01 -.104E+02 0.879E+02   -.727E+01 0.102E+02 -.952E+02   -.784E+00 0.146E+00 0.642E+01   -.320E-02 0.699E-03 -.511E-02
   -.329E+02 0.368E+01 0.715E+02   0.331E+02 -.364E+01 -.783E+02   -.147E+00 -.240E-01 0.597E+01   0.250E-02 -.173E-02 0.573E-03
   -.105E+02 0.141E+02 0.953E+02   0.105E+02 -.147E+02 -.103E+03   -.258E-01 0.565E+00 0.650E+01   -.352E-02 0.350E-02 0.122E-01
   -.156E+02 -.124E+02 0.929E+02   0.152E+02 0.124E+02 -.101E+03   0.313E+00 0.498E-01 0.664E+01   0.174E-02 0.299E-02 0.980E-02
   0.180E+03 0.787E+02 -.103E+02   -.220E+03 -.116E+03 0.538E+01   0.346E+02 0.322E+02 0.426E+01   0.106E-01 -.142E-01 -.168E-01
   -.256E+02 0.277E+03 -.179E+03   0.264E+02 -.296E+03 0.191E+03   -.649E+00 0.165E+02 -.110E+02   0.486E-02 -.125E-01 -.826E-03
   0.168E+00 0.542E+02 -.748E+02   -.190E+00 -.639E+02 0.799E+02   0.217E-01 0.848E+01 -.441E+01   0.374E-02 0.176E-02 -.660E-03
   0.634E+02 -.312E+02 -.122E+03   -.659E+02 0.306E+02 0.130E+03   0.220E+01 0.541E+00 -.679E+01   -.122E-01 -.549E-03 0.828E-02
   0.863E+02 0.387E+02 -.121E+03   -.897E+02 -.381E+02 0.128E+03   0.296E+01 -.484E+00 -.616E+01   -.173E-01 -.480E-02 0.689E-02
   0.184E+02 0.744E+01 -.101E+03   -.191E+02 -.816E+01 0.109E+03   0.598E+00 0.639E+00 -.649E+01   0.523E-02 -.529E-03 0.455E-02
   -.309E+02 -.236E+02 -.107E+03   0.295E+02 0.241E+02 0.115E+03   0.126E+01 -.433E+00 -.666E+01   -.158E-01 0.872E-03 0.896E-02
   -.192E+02 0.284E+02 -.103E+03   0.182E+02 -.290E+02 0.110E+03   0.948E+00 0.567E+00 -.607E+01   -.308E-03 -.272E-02 0.539E-02
   -.152E+02 0.398E+01 -.106E+03   0.153E+02 -.468E+01 0.114E+03   -.892E-01 0.598E+00 -.680E+01   0.272E-03 0.602E-03 0.849E-02
   -.933E+01 -.874E+01 0.139E+03   0.835E+01 0.899E+01 -.144E+03   0.832E+00 -.202E+00 0.388E+01   0.798E-02 -.758E-02 0.786E-02
   -.637E+01 0.336E+02 -.705E+02   0.665E+01 -.338E+02 0.772E+02   -.281E+00 0.144E+00 -.585E+01   0.170E-01 -.172E-01 -.612E-02
   0.268E+01 -.500E+02 -.623E+02   -.253E+01 0.511E+02 0.698E+02   -.138E+00 -.985E+00 -.649E+01   0.803E-02 -.330E-02 -.437E-02
   0.356E+02 -.829E+01 -.675E+02   -.329E+02 0.826E+01 0.757E+02   -.231E+01 0.246E-01 -.717E+01   -.210E-01 -.228E-02 -.141E-01
   0.116E+02 0.159E+02 -.931E+02   -.114E+02 -.155E+02 0.101E+03   -.219E+00 -.358E+00 -.669E+01   -.215E-02 0.136E-02 -.305E-02
   0.941E+01 -.888E+01 -.885E+02   -.911E+01 0.804E+01 0.960E+02   -.249E+00 0.725E+00 -.648E+01   -.726E-02 0.198E-02 -.173E-02
   -.943E+02 -.111E+01 -.754E+02   0.104E+03 0.121E+01 0.823E+02   -.814E+01 -.810E-01 -.611E+01   -.200E-01 -.143E-02 0.461E-02
   -.167E+02 0.115E+02 -.957E+02   0.176E+02 -.116E+02 0.103E+03   -.794E+00 0.108E+00 -.662E+01   -.771E-02 0.307E-02 -.128E-02
   -.194E+02 -.944E+01 -.866E+02   0.201E+02 0.904E+01 0.939E+02   -.632E+00 0.360E+00 -.634E+01   0.718E-02 -.287E-02 0.465E-03
   -.801E+02 -.186E+03 -.229E+01   0.117E+03 0.226E+03 0.744E+01   -.316E+02 -.356E+02 -.445E+01   0.502E-02 0.122E-01 -.256E-02
   0.228E+02 0.327E+02 0.108E+03   -.232E+02 -.314E+02 -.116E+03   0.366E+00 -.112E+01 0.667E+01   0.205E-02 0.349E-02 0.283E-02
   0.302E+02 -.632E+02 0.120E+03   -.295E+02 0.656E+02 -.128E+03   -.621E+00 -.212E+01 0.683E+01   0.508E-02 -.606E-02 0.362E-02
   -.501E+02 -.184E+00 0.742E+02   0.596E+02 0.148E+00 -.793E+02   -.824E+01 0.117E-01 0.443E+01   -.148E-01 0.138E-01 0.820E-02
   -.403E+01 0.155E+02 0.106E+03   0.483E+01 -.157E+02 -.114E+03   -.696E+00 0.207E+00 0.685E+01   -.672E-02 -.166E-01 -.497E-02
   -.852E+01 -.192E+02 0.101E+03   0.942E+01 0.200E+02 -.109E+03   -.775E+00 -.691E+00 0.653E+01   -.444E-02 0.672E-02 -.421E-03
   -.276E+03 0.258E+02 0.178E+03   0.295E+03 -.266E+02 -.190E+03   -.164E+02 0.731E+00 0.110E+02   0.666E-02 -.510E-02 -.258E-02
   -.297E+02 0.196E+02 0.102E+03   0.305E+02 -.187E+02 -.109E+03   -.730E+00 -.846E+00 0.606E+01   0.747E-02 -.342E-02 -.145E-02
   -.389E+02 -.886E+02 0.120E+03   0.384E+02 0.921E+02 -.127E+03   0.405E+00 -.313E+01 0.610E+01   0.403E-02 0.197E-01 -.388E-02
   0.201E+01 -.482E+02 0.173E+03   -.117E+01 0.498E+02 -.183E+03   -.746E+00 -.135E+01 0.845E+01   0.156E-01 -.451E-03 -.932E-02
   -.142E+02 0.339E+02 0.163E+03   0.161E+02 -.336E+02 -.170E+03   -.168E+01 -.304E+00 0.668E+01   0.132E-01 -.107E-01 0.313E-02
   0.123E+02 0.187E+00 0.103E+03   -.125E+02 0.229E+00 -.109E+03   0.173E+00 -.347E+00 0.528E+01   0.650E-02 -.587E-02 -.880E-02
   0.345E+02 -.210E+02 0.124E+03   -.369E+02 0.209E+02 -.133E+03   0.203E+01 0.712E-01 0.709E+01   -.709E-02 0.348E-02 -.166E-01
   0.385E+02 0.159E+02 0.106E+03   -.411E+02 -.155E+02 -.112E+03   0.225E+01 -.413E+00 0.569E+01   -.732E-02 -.190E-03 -.595E-02
   0.561E+00 0.409E+01 0.102E+03   -.911E+00 -.433E+01 -.109E+03   0.329E+00 0.191E+00 0.603E+01   -.152E-01 0.125E-01 0.169E-03
   -.166E+02 -.311E+02 0.158E+03   0.157E+02 0.321E+02 -.167E+03   0.845E+00 -.876E+00 0.762E+01   -.721E-02 -.531E-02 0.325E-03
   -.305E+00 0.313E+02 0.129E+03   -.163E+01 -.320E+02 -.135E+03   0.171E+01 0.641E+00 0.554E+01   -.343E-02 -.567E-02 0.190E-03
   -.899E+01 0.287E+01 0.114E+03   0.892E+01 -.304E+01 -.122E+03   0.606E-01 0.125E+00 0.678E+01   0.579E-02 0.140E-02 0.850E-02
   -.206E+02 -.101E+02 -.133E+03   0.221E+02 0.108E+02 0.148E+03   -.136E+01 -.582E+00 -.128E+02   -.101E-02 -.834E-02 0.312E-02
   0.486E+01 0.497E+01 -.731E+02   -.467E+01 -.424E+01 0.779E+02   -.180E+00 -.598E+00 -.417E+01   0.620E-02 -.126E-01 0.506E-02
   0.115E+02 0.408E+01 -.881E+02   -.116E+02 -.518E+01 0.943E+02   0.668E-01 0.946E+00 -.539E+01   0.874E-02 -.216E-02 -.245E-02
   0.221E+02 -.858E+01 -.920E+02   -.229E+02 0.899E+01 0.100E+03   0.720E+00 -.322E+00 -.711E+01   -.404E-02 -.677E-02 0.172E-02
   -.526E+01 0.643E+01 -.911E+02   0.581E+01 -.612E+01 0.977E+02   -.475E+00 -.278E+00 -.576E+01   -.122E-01 -.496E-02 0.362E-02
   -.579E+01 -.353E+01 -.992E+02   0.625E+01 0.348E+01 0.107E+03   -.413E+00 0.369E-01 -.651E+01   0.673E-02 0.123E-03 -.557E-02
   -.252E+00 -.158E+02 -.649E+02   0.224E+00 0.173E+02 0.698E+02   0.265E-02 -.130E+01 -.431E+01   0.102E-01 -.107E-02 0.213E-02
   -.477E+01 0.917E+01 -.102E+03   0.479E+01 -.950E+01 0.109E+03   -.298E-01 0.282E+00 -.660E+01   0.127E-01 -.230E-02 0.554E-02
   -.605E+01 -.171E+02 -.115E+03   0.589E+01 0.187E+02 0.124E+03   0.133E+00 -.143E+01 -.781E+01   -.217E-02 -.218E-02 0.591E-02
   0.462E+02 -.287E+01 -.170E+03   -.479E+02 0.203E+01 0.180E+03   0.143E+01 0.735E+00 -.838E+01   -.140E-02 -.234E-02 -.322E-02
   0.310E+02 0.162E+02 -.159E+03   -.322E+02 -.153E+02 0.167E+03   0.101E+01 -.837E+00 -.772E+01   0.206E-02 0.817E-02 -.173E-04
   0.201E+02 -.328E+02 -.125E+03   -.200E+02 0.351E+02 0.133E+03   -.863E-01 -.200E+01 -.706E+01   0.638E-02 -.128E-02 -.117E-02
   0.503E+00 -.128E+02 -.103E+03   -.100E+01 0.131E+02 0.109E+03   0.456E+00 -.184E+00 -.532E+01   -.903E-02 -.620E-02 -.193E-02
   0.708E+00 0.847E+01 -.112E+03   -.889E+00 -.836E+01 0.120E+03   0.166E+00 -.109E+00 -.666E+01   -.521E-02 0.132E-01 0.850E-02
   -.367E+01 -.318E+00 -.102E+03   0.391E+01 0.667E+00 0.109E+03   -.218E+00 -.323E+00 -.610E+01   -.228E-02 0.656E-02 0.246E-01
   -.323E+02 0.128E+02 -.163E+03   0.319E+02 -.146E+02 0.171E+03   0.341E+00 0.161E+01 -.671E+01   -.171E-02 -.506E-02 0.865E-02
   -.298E+02 -.127E+01 -.130E+03   0.304E+02 0.325E+01 0.136E+03   -.435E+00 -.175E+01 -.566E+01   -.146E-02 0.104E-01 -.428E-02
   -.156E+02 -.357E+02 -.105E+03   0.152E+02 0.380E+02 0.112E+03   0.322E+00 -.206E+01 -.559E+01   0.137E-01 -.730E-03 0.316E-02
   0.862E+01 0.219E+02 0.135E+03   -.935E+01 -.237E+02 -.149E+03   0.649E+00 0.156E+01 0.128E+02   0.518E-02 0.972E-03 -.865E-03
   0.182E+02 -.292E+01 0.667E+02   -.201E+02 0.328E+01 -.718E+02   0.162E+01 -.321E+00 0.442E+01   0.141E-01 0.754E-02 -.170E-02
   0.593E+01 -.190E+02 0.932E+02   -.608E+01 0.197E+02 -.101E+03   0.125E+00 -.608E+00 0.714E+01   0.958E-02 -.348E-02 -.705E-02
   -.414E+01 -.105E+02 0.895E+02   0.519E+01 0.104E+02 -.957E+02   -.912E+00 0.108E+00 0.545E+01   -.174E-02 -.797E-03 -.623E-02
   0.194E+02 0.815E+01 0.117E+03   -.213E+02 -.809E+01 -.126E+03   0.168E+01 -.435E-01 0.783E+01   -.878E-02 -.150E-02 -.701E-02
   0.199E+01 0.611E+01 0.995E+02   -.179E+01 -.653E+01 -.107E+03   -.162E+00 0.367E+00 0.653E+01   -.657E-02 0.459E-02 0.239E-02
   -.333E+01 -.625E+01 0.731E+02   0.245E+01 0.612E+01 -.780E+02   0.760E+00 0.107E+00 0.421E+01   -.141E-02 0.470E-02 -.648E-02
   -.742E+01 0.718E+01 0.102E+03   0.755E+01 -.737E+01 -.109E+03   -.111E+00 0.169E+00 0.647E+01   0.289E-03 -.335E-03 0.491E-03
   -.768E+01 0.622E+01 0.905E+02   0.759E+01 -.678E+01 -.970E+02   0.884E-01 0.491E+00 0.571E+01   -.114E-01 -.304E-03 0.742E-02
 -----------------------------------------------------------------------------------------------
   0.271E+02 -.268E+02 -.875E+00   0.411E-12 -.187E-12 -.782E-12   -.107E+02 0.108E+02 0.322E+00   -.457E-02 0.319E-01 0.812E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02402      5.49272      2.37444        -0.008202     -0.002613      0.001798
      0.01329      9.19884      2.42795         0.004607     -0.008929     -0.012946
      4.03090      1.89969      2.34719         0.002130     -0.007604     -0.019794
      3.79070      5.65601      2.39202         0.010760      0.001594     -0.003058
      3.80047      9.43631      2.38943        -0.005736     -0.001624     -0.002002
      7.73154      1.89269      2.40134         0.038244      0.010173     -0.024544
      7.58754      5.65325      2.39186        -0.012987     -0.024684     -0.003681
      7.57949      9.44931      2.38769        -0.001552      0.006040      0.020441
     11.27564      0.04128      9.31514         0.006611      0.008959     -0.011396
     11.29217      3.60285      0.06224         0.021221     -0.037224      0.016066
     -0.00464      7.46828     -0.01454        -0.018222      0.016592      0.007077
      3.77500      0.00005     -0.00997         0.004366      0.011504      0.028625
      3.76425      3.77825      9.55762         0.008871     -0.010952      0.016427
      3.79959      7.55340      0.00512        -0.011787     -0.011758      0.006550
      7.52942      0.01041      0.00234        -0.008679      0.006604      0.001919
      7.55527      3.77389     -0.00586        -0.005982     -0.014868      0.023460
      7.56541      7.55600      0.01344        -0.050573     -0.005159     -0.011489
      1.95274     11.26421      7.17797         0.004610     -0.022188     -0.021845
      1.83138      3.87816      7.25337         0.031163      0.001372     -0.013707
      1.90458      7.56292      7.21397        -0.014736     -0.002901     -0.011024
      5.65485      0.00950      7.14156         0.034281      0.001948     -0.015591
      5.64834      3.80175      7.18973        -0.016242     -0.005439      0.000734
      5.68295      7.55511      7.17969        -0.006443     -0.009085      0.018680
      9.33962      0.06243      7.10627         0.020384     -0.017914     -0.019637
      9.43189      3.78235      7.18034         0.014895     -0.008450     -0.022215
      9.43266      7.56990      7.16464         0.004413      0.004924      0.019782
      1.86502      1.94215      5.04272         0.023056     -0.011580     -0.021571
      1.90887      5.68849      4.77469         0.001655      0.007526      0.025030
      1.91334      9.44133      4.78396        -0.009314      0.009658     -0.011329
      5.77190      1.91721      4.79132         0.002354     -0.021472     -0.006446
      5.68490      5.67025      4.76649         0.008735      0.001113      0.005024
      5.68292      9.43270      4.77214        -0.008247      0.043546     -0.002877
      9.63345      1.92295      4.71270         0.014648     -0.014704     -0.033271
      9.47174      5.65746      4.78617        -0.012219     -0.002173      0.005008
      9.45961      9.45437      4.79974        -0.014326      0.049320     -0.006866
     11.28400      1.80229      0.08804         0.009512     -0.009428      0.021714
     -0.00664      5.71139      0.35584         0.006636     -0.018119      0.015764
     -0.01018      9.65341      0.64360         0.009036     -0.003965     -0.002012
      3.78908      1.88977      0.36440         0.008707      0.012227      0.002943
      3.79266      5.67491      0.41482        -0.007294     -0.010442      0.010145
      3.82537      9.44371      0.41771        -0.011107      0.011146      0.001352
      7.59965      1.89165      0.40520        -0.001357      0.003500      0.001415
      7.56806      5.67700      0.41584         0.000335      0.005835     -0.024632
      7.53744      9.44665      0.41493        -0.008619     -0.024098     -0.015218
      0.51963      0.53129      2.28766        -0.006012      0.019855      0.018469
      0.06160      3.78509      1.89831         0.004207      0.017462      0.009428
      0.01144      7.49694      2.00237         0.005013      0.010306     -0.004023
      3.74270      0.02452      1.96317         0.008590     -0.010732      0.015129
      3.72127      3.76117      1.97544         0.025751     -0.010215     -0.011756
      3.76974      7.55910      1.98847        -0.003880      0.015929      0.002965
      7.55491      0.00725      1.96579         0.020316      0.004083     -0.009575
      7.58066      3.78045      1.97941         0.013604      0.000991      0.006229
      7.58591      7.56436      1.99337        -0.001116     -0.016021     -0.013899
      0.11264      1.92847      4.66428        -0.015704      0.005400     -0.014522
      0.02373      5.61899      4.37250        -0.027440      0.007306      0.016690
      0.02234      9.43137      4.41110        -0.010944     -0.007248      0.001028
      3.55704      1.91352      4.12032         0.011361     -0.009098      0.020948
      3.79147      5.69381      4.36489        -0.008755      0.003651      0.000375
      3.78933      9.40385      4.36037         0.002631     -0.005509     -0.005891
      7.52401      1.91498      4.42747         0.006668      0.003022     -0.000187
      7.56047      5.65847      4.36841         0.007673      0.008836     -0.000507
      7.55923      9.43263      4.36232         0.008748      0.006374      0.000624
      1.35392      1.38474      2.43982        -0.002746     -0.010009      0.016719
      1.90751      5.66574      2.81416         0.008448     -0.009735     -0.021842
      1.88842      9.48234      2.81068        -0.012668      0.003639     -0.000907
      5.73263      1.90097      2.78305        -0.006830     -0.011563      0.000058
      5.67360      5.64819      2.78892        -0.004227      0.014729      0.008219
      5.67272      9.46972      2.78971         0.007236     -0.012212      0.002029
      9.44021      1.84056      2.87635        -0.027742     -0.001523      0.008493
      9.45517      5.64347      2.79825        -0.000635      0.000814      0.021888
      9.47347      9.51771      2.80334        -0.002768     -0.024973     -0.010980
      1.95054     -0.01040      5.23071        -0.000979      0.024914     -0.006175
      1.95493      3.82814      5.26587        -0.012199      0.007424      0.014178
      1.89734      7.55434      5.21126        -0.003837      0.013283      0.001278
      5.60273      0.01668      5.16683         0.005523      0.001109      0.027868
      5.59782      3.78415      5.18227         0.008370     -0.006070      0.014494
      5.67183      7.55403      5.19181         0.006820     -0.004930      0.014392
      9.43449      0.02062      5.17079         0.007549      0.018624     -0.017510
      9.43420      3.78597      5.19571         0.004362      0.021597     -0.002010
      9.45788      7.55449      5.18219        -0.004521     -0.021095      0.004475
      1.95066      1.89754      6.87180        -0.014467      0.032613     -0.005281
      1.88686      5.70617      6.81164        -0.002984      0.020245      0.006621
      1.92449      9.42261      6.77932         0.007914     -0.007095      0.022854
      5.64428      1.90270      6.74475        -0.004813      0.026708      0.005466
      5.69070      5.67149      6.75830        -0.007029     -0.006466      0.004772
      5.68926      9.43993      6.74819        -0.007402     -0.007841      0.009204
      9.43458      1.90096      6.80116        -0.013098      0.017905      0.005538
      9.44235      5.68155      6.76340        -0.001454     -0.009953     -0.031119
      9.40361      9.44074      6.74204        -0.003381     -0.010636     -0.007114
      1.90624     -0.04405      9.12957         0.013200      0.004643     -0.008046
      1.87894      3.79689      9.18947        -0.012217     -0.008678     -0.007320
      1.89525      7.62715      9.18400        -0.023865     -0.005520      0.010905
      5.66492      0.01865      9.14220         0.014162     -0.003853      0.001540
      5.66842      3.78332      9.17620         0.000687     -0.005049     -0.016516
      5.67956      7.56641      9.17040        -0.013879     -0.015593     -0.052480
      9.39085     11.27622      9.09298        -0.011635      0.003818     -0.001410
      9.43094      3.80157      9.15915         0.016296     -0.004713      0.007299
      9.44788      7.62873      9.17411        -0.001850      0.005386      0.002022
     -0.00127     11.26225      7.48797         0.008477      0.024391      0.026855
     -0.00088      3.80070      7.55389        -0.022090     -0.009028      0.003696
      0.00534      7.57543      7.61130        -0.002465      0.007737     -0.001367
      3.79602     11.29676      7.57513         0.002745     -0.003119     -0.012425
      3.78231      3.82126      7.61668         0.007677     -0.001586     -0.002378
      3.79423      7.54284      7.60779         0.007621     -0.000099     -0.007958
      7.51398      0.02405      7.54281        -0.002884     -0.000983      0.017723
      7.53859      3.78114      7.59463         0.004287      0.000359     -0.005408
      7.56109      7.54019      7.60130        -0.005030      0.001785     -0.004671
 -----------------------------------------------------------------------------------
    total drift:                               -0.026707     -0.034742     -0.106038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27870163 eV

  energy  without entropy=    -1176.27870163  energy(sigma->0) =    -1176.27870163
 
 d Force = 0.1082422E-02[ 0.865E-03, 0.130E-02]  d Energy = 0.1068678E-02 0.137E-04
 d Force =-0.4123648E+00[-0.415E+00,-0.409E+00]  d Ewald  =-0.4123682E+00 0.346E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7902: real time    2.7909


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.001069  1 .order   -0.001082   -0.001300   -0.000865
  (g-gl).g = 0.178E-02      g.g   = 0.213E-02  gl.gl    = 0.447E-02
 g(Force)  = 0.213E-02   g(Stress)= 0.000E+00 ortho     = 0.133E-03
 gamma     =   0.39951
 trial     =   0.59580
 opt step  =   1.77950  (harmonic =   1.77950) maximal distance =0.00314766
 next E    = -1176.279574   (d E  =  -0.00194)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0378: real time    0.0497
    FEWALD:  cpu time    0.0025: real time    0.0031

 real space projection operators:
  total allocation   :      26266.56 KBytes
  max/ min on nodes  :       2201.72       2180.41

    ORTHCH:  cpu time    0.3340: real time    0.3392
     LOOP+:  cpu time  368.9644: real time  373.2617


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3148: real time    0.3284
    SETDIJ:  cpu time    2.4022: real time    2.4464
     EDDAV:  cpu time   57.3882: real time   57.9969
       DOS:  cpu time    0.0011: real time    0.0012
    CHARGE:  cpu time    0.1190: real time    0.1246
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.2267: real time   60.8988

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1175980E-01  (-0.5872586E-01)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9837918 magnetization       0.0003809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.82259718
  -Hartree energ DENC   =    -26081.72393257
  -exchange      EXHF   =      2658.00262674
  -V(xc)+E(xc)   XCENC  =      3214.40824804
  PAW double counting   =    104460.66402976  -103500.30189747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.31055056
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.26695037 eV

  energy without entropy =    -1176.26695037  energy(sigma->0) =    -1176.26695037
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3261
    SETDIJ:  cpu time    2.4486: real time    2.4789
     EDDAV:  cpu time   57.4773: real time   58.0155
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1182
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.3659: real time   60.9410

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1174786E-01  (-0.6056707E-02)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9845449 magnetization       0.0003535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.82259718
  -Hartree energ DENC   =    -26081.78665330
  -exchange      EXHF   =      2658.02328778
  -V(xc)+E(xc)   XCENC  =      3214.41133419
  PAW double counting   =    104460.84841922  -103500.49459865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.27501317
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27869823 eV

  energy without entropy =    -1176.27869823  energy(sigma->0) =    -1176.27869823
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3197
    SETDIJ:  cpu time    2.4382: real time    2.4391
     EDDAV:  cpu time   58.0776: real time   58.8151
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1206
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9580: real time   61.6968

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.8392055E-03  (-0.5950106E-03)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9838403 magnetization       0.0003348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.82259718
  -Hartree energ DENC   =    -26081.88485798
  -exchange      EXHF   =      2658.02274813
  -V(xc)+E(xc)   XCENC  =      3214.41377148
  PAW double counting   =    104460.63788778  -103500.29021917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.17339338
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27953743 eV

  energy without entropy =    -1176.27953743  energy(sigma->0) =    -1176.27953743
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3224
    SETDIJ:  cpu time    2.5316: real time    2.5327
     EDDAV:  cpu time   57.6453: real time   58.3631
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1791: real time    0.1791
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.6763: real time   61.3996

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.3784843E-04  (-0.3701197E-04)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9836650 magnetization       0.0003283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.82259718
  -Hartree energ DENC   =    -26081.93382278
  -exchange      EXHF   =      2658.01856983
  -V(xc)+E(xc)   XCENC  =      3214.41441334
  PAW double counting   =    104460.63825550  -103500.28972549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.12171568
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27949958 eV

  energy without entropy =    -1176.27949958  energy(sigma->0) =    -1176.27949958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3590: real time    0.3598
    SETDIJ:  cpu time    2.4310: real time    2.4320
     EDDAV:  cpu time   57.7332: real time   58.3222
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1206: real time    0.1206
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6460: real time   61.2369

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1218954E-04  (-0.7303324E-05)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9837263 magnetization       0.0003278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.82259718
  -Hartree energ DENC   =    -26081.95448544
  -exchange      EXHF   =      2658.01783370
  -V(xc)+E(xc)   XCENC  =      3214.41451639
  PAW double counting   =    104460.71806906  -103500.36922024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.10072656
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27948740 eV

  energy without entropy =    -1176.27948740  energy(sigma->0) =    -1176.27948740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3185: real time    0.3191
    SETDIJ:  cpu time    2.4264: real time    2.4715
     EDDAV:  cpu time   57.2694: real time   57.5872
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.0151: real time   60.3786

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1246837E-05  (-0.2161780E-05)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9837263 magnetization       0.0003278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.82259718
  -Hartree energ DENC   =    -26081.96349415
  -exchange      EXHF   =      2658.01792297
  -V(xc)+E(xc)   XCENC  =      3214.41456035
  PAW double counting   =    104460.76672532  -103500.41870556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.09102077
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27948615 eV

  energy without entropy =    -1176.27948615  energy(sigma->0) =    -1176.27948615
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0872       2 -72.0773       3 -72.0781       4 -72.4814       5 -72.5172
       6 -72.0950       7 -72.4322       8 -72.4806       9 -72.0312      10 -72.0463
      11 -72.4243      12 -72.4888      13 -72.4276      14 -72.4944      15 -72.4533
      16 -72.4073      17 -72.4543      18 -72.4674      19 -72.3617      20 -72.4732
      21 -72.4753      22 -72.4696      23 -72.5209      24 -72.3522      25 -72.3748
      26 -72.4640      27 -72.0217      28 -72.4547      29 -72.4916      30 -72.4173
      31 -72.4526      32 -72.4972      33 -72.0489      34 -72.4034      35 -72.4297
      36 -63.8466      37 -64.1033      38 -64.1329      39 -64.1308      40 -64.1632
      41 -64.1768      42 -64.0787      43 -64.1068      44 -64.1097      45 -68.9293
      46 -63.9013      47 -64.6483      48 -64.1973      49 -64.1442      50 -64.1709
      51 -64.1320      52 -64.0927      53 -64.1192      54 -63.8687      55 -64.0800
      56 -64.1384      57 -64.1460      58 -64.1214      59 -64.1831      60 -64.1241
      61 -64.0975      62 -64.1708      63 -68.9310      64 -64.1317      65 -64.1949
      66 -64.6652      67 -64.1237      68 -64.1736      69 -63.8920      70 -64.0890
      71 -64.1564      72 -64.2007      73 -64.1477      74 -64.1342      75 -64.1750
      76 -64.1566      77 -64.1535      78 -64.1136      79 -64.0280      80 -64.0740
      81 -64.4305      82 -64.2556      83 -64.3131      84 -64.2057      85 -64.1645
      86 -64.1958      87 -63.9701      88 -64.0576      89 -64.0917      90 -64.1928
      91 -64.1163      92 -64.1785      93 -64.1284      94 -64.0894      95 -64.1463
      96 -64.1482      97 -64.0277      98 -64.1473      99 -64.4250     100 -63.9842
     101 -64.1999     102 -64.3246     103 -64.1006     104 -64.1871     105 -64.2476
     106 -64.0645     107 -64.1699
 
 
 
 E-fermi :   2.3982     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3981753257

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4897      1.00000
      2     -58.4812      1.00000
      3     -58.4657      1.00000
      4     -58.4646      1.00000
      5     -58.4577      1.00000
      6     -58.4563      1.00000
      7     -58.4458      1.00000
      8     -58.4442      1.00000
      9     -58.4428      1.00000
     10     -58.4396      1.00000
     11     -58.4364      1.00000
     12     -58.4332      1.00000
     13     -58.4294      1.00000
     14     -58.4146      1.00000
     15     -58.4139      1.00000
     16     -58.4118      1.00000
     17     -58.4099      1.00000
     18     -58.4022      1.00000
     19     -58.3996      1.00000
     20     -58.3925      1.00000
     21     -58.3916      1.00000
     22     -58.3908      1.00000
     23     -58.3663      1.00000
     24     -58.3626      1.00000
     25     -58.3383      1.00000
     26     -58.3301      1.00000
     27     -58.3279      1.00000
     28     -58.1267      1.00000
     29     -58.1267      1.00000
     30     -58.0937      1.00000
     31     -58.0880      1.00000
     32     -58.0680      1.00000
     33     -58.0615      1.00000
     34     -58.0327      1.00000
     35     -58.0278      1.00000
     36     -33.3125      1.00000
     37     -33.2899      1.00000
     38     -33.2788      1.00000
     39     -33.2602      1.00000
     40     -33.2586      1.00000
     41     -33.2566      1.00000
     42     -33.2345      1.00000
     43     -33.2301      1.00000
     44     -33.2107      1.00000
     45     -33.2094      1.00000
     46     -33.2054      1.00000
     47     -33.2047      1.00000
     48     -33.2002      1.00000
     49     -33.1927      1.00000
     50     -33.1843      1.00000
     51     -33.1716      1.00000
     52     -33.1638      1.00000
     53     -33.1601      1.00000
     54     -33.1497      1.00000
     55     -33.1405      1.00000
     56     -33.1331      1.00000
     57     -33.1226      1.00000
     58     -33.1182      1.00000
     59     -33.1146      1.00000
     60     -33.1133      1.00000
     61     -33.1089      1.00000
     62     -33.0993      1.00000
     63     -33.0920      1.00000
     64     -33.0904      1.00000
     65     -33.0872      1.00000
     66     -33.0826      1.00000
     67     -33.0737      1.00000
     68     -33.0700      1.00000
     69     -33.0684      1.00000
     70     -33.0648      1.00000
     71     -33.0635      1.00000
     72     -33.0538      1.00000
     73     -33.0516      1.00000
     74     -33.0488      1.00000
     75     -33.0444      1.00000
     76     -33.0406      1.00000
     77     -33.0381      1.00000
     78     -33.0331      1.00000
     79     -33.0294      1.00000
     80     -33.0270      1.00000
     81     -33.0232      1.00000
     82     -33.0223      1.00000
     83     -33.0145      1.00000
     84     -33.0108      1.00000
     85     -33.0068      1.00000
     86     -32.9987      1.00000
     87     -32.9975      1.00000
     88     -32.9919      1.00000
     89     -32.9914      1.00000
     90     -32.9863      1.00000
     91     -32.9773      1.00000
     92     -32.9697      1.00000
     93     -32.9659      1.00000
     94     -32.9593      1.00000
     95     -32.9569      1.00000
     96     -32.9491      1.00000
     97     -32.9474      1.00000
     98     -32.9431      1.00000
     99     -32.9410      1.00000
    100     -32.9361      1.00000
    101     -32.9310      1.00000
    102     -32.9224      1.00000
    103     -32.9190      1.00000
    104     -32.9161      1.00000
    105     -32.9123      1.00000
    106     -32.9056      1.00000
    107     -32.9034      1.00000
    108     -32.8999      1.00000
    109     -32.8885      1.00000
    110     -32.8872      1.00000
    111     -32.8846      1.00000
    112     -32.8811      1.00000
    113     -32.8777      1.00000
    114     -32.8681      1.00000
    115     -32.8635      1.00000
    116     -32.8579      1.00000
    117     -32.8553      1.00000
    118     -32.8488      1.00000
    119     -32.8437      1.00000
    120     -32.8179      1.00000
    121     -32.7907      1.00000
    122     -32.7731      1.00000
    123     -32.7694      1.00000
    124     -32.7640      1.00000
    125     -32.7161      1.00000
    126     -32.7123      1.00000
    127     -32.6970      1.00000
    128     -32.6927      1.00000
    129     -32.6905      1.00000
    130     -32.6836      1.00000
    131     -32.6787      1.00000
    132     -32.6740      1.00000
    133     -32.6708      1.00000
    134     -32.6631      1.00000
    135     -32.6379      1.00000
    136     -32.6296      1.00000
    137     -32.6147      1.00000
    138     -32.6010      1.00000
    139     -32.5695      1.00000
    140     -32.5626      1.00000
    141     -26.6263      1.00000
    142     -17.1681      1.00000
    143     -16.8093      1.00000
    144     -16.7995      1.00000
    145     -16.7684      1.00000
    146     -16.7019      1.00000
    147     -16.5827      1.00000
    148     -16.5734      1.00000
    149     -16.5217      1.00000
    150     -16.4996      1.00000
    151     -16.4635      1.00000
    152     -16.4249      1.00000
    153     -16.2802      1.00000
    154     -16.2371      1.00000
    155     -16.2213      1.00000
    156     -16.1223      1.00000
    157     -16.0989      1.00000
    158     -16.0483      1.00000
    159     -15.9806      1.00000
    160     -15.9691      1.00000
    161     -15.9625      1.00000
    162     -15.9552      1.00000
    163     -15.9526      1.00000
    164     -15.9431      1.00000
    165     -15.9107      1.00000
    166     -15.9082      1.00000
    167     -15.8979      1.00000
    168     -15.8827      1.00000
    169     -15.8731      1.00000
    170     -15.8639      1.00000
    171     -15.8595      1.00000
    172     -15.8457      1.00000
    173     -15.8401      1.00000
    174     -15.8303      1.00000
    175     -15.8115      1.00000
    176     -15.8059      1.00000
    177     -15.7798      1.00000
    178     -15.7529      1.00000
    179     -15.6984      1.00000
    180     -15.6685      1.00000
    181     -15.6608      1.00000
    182     -15.6472      1.00000
    183     -15.6401      1.00000
    184     -15.6324      1.00000
    185     -15.6302      1.00000
    186     -15.6055      1.00000
    187     -15.5781      1.00000
    188     -15.5623      1.00000
    189     -15.5554      1.00000
    190     -15.5420      1.00000
    191     -15.5301      1.00000
    192     -15.5292      1.00000
    193     -15.5170      1.00000
    194     -15.4997      1.00000
    195     -15.4827      1.00000
    196     -15.4778      1.00000
    197     -15.4629      1.00000
    198     -15.4585      1.00000
    199     -15.4468      1.00000
    200     -15.4387      1.00000
    201     -15.4296      1.00000
    202     -15.4095      1.00000
    203     -15.4020      1.00000
    204     -15.3716      1.00000
    205     -15.3479      1.00000
    206     -15.3330      1.00000
    207     -15.3040      1.00000
    208     -15.1675      1.00000
    209     -15.0996      1.00000
    210     -15.0709      1.00000
    211     -15.0436      1.00000
    212     -13.2817      1.00000
    213      -6.4895      1.00000
    214      -6.1177      1.00000
    215      -4.3297      1.00000
    216      -3.0494      1.00000
    217      -3.0177      1.00000
    218      -3.0134      1.00000
    219      -2.9843      1.00000
    220      -2.9767      1.00000
    221      -2.9684      1.00000
    222      -2.9654      1.00000
    223      -2.9582      1.00000
    224      -2.9242      1.00000
    225      -2.9030      1.00000
    226      -2.8994      1.00000
    227      -2.8872      1.00000
    228      -2.8485      1.00000
    229      -2.8465      1.00000
    230      -2.8413      1.00000
    231      -2.8011      1.00000
    232      -2.7707      1.00000
    233      -2.7465      1.00000
    234      -2.7313      1.00000
    235      -2.6387      1.00000
    236      -2.5081      1.00000
    237      -2.4987      1.00000
    238      -2.4268      1.00000
    239      -2.3726      1.00000
    240      -2.3695      1.00000
    241      -2.3243      1.00000
    242      -2.3195      1.00000
    243      -2.2631      1.00000
    244      -2.1716      1.00000
    245      -2.1491      1.00000
    246      -2.1358      1.00000
    247      -2.0920      1.00000
    248      -1.9850      1.00000
    249      -1.9810      1.00000
    250      -1.9792      1.00000
    251      -1.9331      1.00000
    252      -1.9287      1.00000
    253      -1.9214      1.00000
    254      -1.9122      1.00000
    255      -1.9076      1.00000
    256      -1.9038      1.00000
    257      -1.8874      1.00000
    258      -1.8821      1.00000
    259      -1.8674      1.00000
    260      -1.8580      1.00000
    261      -1.8315      1.00000
    262      -1.8119      1.00000
    263      -1.7821      1.00000
    264      -1.7803      1.00000
    265      -1.7616      1.00000
    266      -1.7429      1.00000
    267      -1.7202      1.00000
    268      -1.7132      1.00000
    269      -1.7012      1.00000
    270      -1.6630      1.00000
    271      -1.6518      1.00000
    272      -1.6425      1.00000
    273      -1.6390      1.00000
    274      -1.6076      1.00000
    275      -1.5948      1.00000
    276      -1.5753      1.00000
    277      -1.5633      1.00000
    278      -1.4586      1.00000
    279      -1.4382      1.00000
    280      -1.4227      1.00000
    281      -1.4097      1.00000
    282      -1.3629      1.00000
    283      -1.3541      1.00000
    284      -1.3216      1.00000
    285      -1.2978      1.00000
    286      -1.2917      1.00000
    287      -1.2640      1.00000
    288      -1.2573      1.00000
    289      -1.2348      1.00000
    290      -1.2259      1.00000
    291      -1.2165      1.00000
    292      -1.2083      1.00000
    293      -1.1862      1.00000
    294      -1.1730      1.00000
    295      -1.1579      1.00000
    296      -1.1485      1.00000
    297      -1.1282      1.00000
    298      -1.1240      1.00000
    299      -1.1099      1.00000
    300      -1.0993      1.00000
    301      -1.0857      1.00000
    302      -1.0758      1.00000
    303      -1.0612      1.00000
    304      -1.0508      1.00000
    305      -1.0374      1.00000
    306      -1.0218      1.00000
    307      -1.0162      1.00000
    308      -0.9930      1.00000
    309      -0.9738      1.00000
    310      -0.9575      1.00000
    311      -0.9526      1.00000
    312      -0.9487      1.00000
    313      -0.9453      1.00000
    314      -0.9130      1.00000
    315      -0.9019      1.00000
    316      -0.8966      1.00000
    317      -0.8406      1.00000
    318      -0.8176      1.00000
    319      -0.7987      1.00000
    320      -0.7555      1.00000
    321      -0.7138      1.00000
    322      -0.7094      1.00000
    323      -0.6293      1.00000
    324      -0.5953      1.00000
    325      -0.5504      1.00000
    326      -0.5245      1.00000
    327      -0.4880      1.00000
    328      -0.3423      1.00000
    329      -0.2864      1.00000
    330      -0.2360      1.00000
    331      -0.2189      1.00000
    332      -0.2049      1.00000
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    566      10.1989      0.00000
    567      10.2154      0.00000
    568      10.2288      0.00000
 Fermi energy:         2.3981753257

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4898      1.00000
      2     -58.4812      1.00000
      3     -58.4658      1.00000
      4     -58.4646      1.00000
      5     -58.4576      1.00000
      6     -58.4563      1.00000
      7     -58.4458      1.00000
      8     -58.4442      1.00000
      9     -58.4428      1.00000
     10     -58.4396      1.00000
     11     -58.4364      1.00000
     12     -58.4332      1.00000
     13     -58.4294      1.00000
     14     -58.4146      1.00000
     15     -58.4139      1.00000
     16     -58.4118      1.00000
     17     -58.4099      1.00000
     18     -58.4027      1.00000
     19     -58.3991      1.00000
     20     -58.3925      1.00000
     21     -58.3916      1.00000
     22     -58.3908      1.00000
     23     -58.3663      1.00000
     24     -58.3626      1.00000
     25     -58.3384      1.00000
     26     -58.3300      1.00000
     27     -58.3278      1.00000
     28     -58.1276      1.00000
     29     -58.1259      1.00000
     30     -58.0950      1.00000
     31     -58.0865      1.00000
     32     -58.0693      1.00000
     33     -58.0602      1.00000
     34     -58.0306      1.00000
     35     -58.0301      1.00000
     36     -33.3125      1.00000
     37     -33.2899      1.00000
     38     -33.2788      1.00000
     39     -33.2602      1.00000
     40     -33.2587      1.00000
     41     -33.2566      1.00000
     42     -33.2345      1.00000
     43     -33.2301      1.00000
     44     -33.2107      1.00000
     45     -33.2094      1.00000
     46     -33.2054      1.00000
     47     -33.2047      1.00000
     48     -33.2002      1.00000
     49     -33.1927      1.00000
     50     -33.1843      1.00000
     51     -33.1716      1.00000
     52     -33.1638      1.00000
     53     -33.1601      1.00000
     54     -33.1497      1.00000
     55     -33.1405      1.00000
     56     -33.1331      1.00000
     57     -33.1226      1.00000
     58     -33.1182      1.00000
     59     -33.1146      1.00000
     60     -33.1134      1.00000
     61     -33.1089      1.00000
     62     -33.0992      1.00000
     63     -33.0920      1.00000
     64     -33.0904      1.00000
     65     -33.0872      1.00000
     66     -33.0826      1.00000
     67     -33.0737      1.00000
     68     -33.0700      1.00000
     69     -33.0684      1.00000
     70     -33.0647      1.00000
     71     -33.0636      1.00000
     72     -33.0539      1.00000
     73     -33.0516      1.00000
     74     -33.0488      1.00000
     75     -33.0444      1.00000
     76     -33.0406      1.00000
     77     -33.0381      1.00000
     78     -33.0331      1.00000
     79     -33.0294      1.00000
     80     -33.0270      1.00000
     81     -33.0231      1.00000
     82     -33.0223      1.00000
     83     -33.0145      1.00000
     84     -33.0109      1.00000
     85     -33.0068      1.00000
     86     -32.9987      1.00000
     87     -32.9975      1.00000
     88     -32.9920      1.00000
     89     -32.9913      1.00000
     90     -32.9863      1.00000
     91     -32.9773      1.00000
     92     -32.9697      1.00000
     93     -32.9659      1.00000
     94     -32.9593      1.00000
     95     -32.9569      1.00000
     96     -32.9491      1.00000
     97     -32.9474      1.00000
     98     -32.9432      1.00000
     99     -32.9410      1.00000
    100     -32.9361      1.00000
    101     -32.9310      1.00000
    102     -32.9224      1.00000
    103     -32.9190      1.00000
    104     -32.9161      1.00000
    105     -32.9123      1.00000
    106     -32.9056      1.00000
    107     -32.9034      1.00000
    108     -32.8999      1.00000
    109     -32.8885      1.00000
    110     -32.8871      1.00000
    111     -32.8847      1.00000
    112     -32.8811      1.00000
    113     -32.8777      1.00000
    114     -32.8682      1.00000
    115     -32.8634      1.00000
    116     -32.8579      1.00000
    117     -32.8553      1.00000
    118     -32.8488      1.00000
    119     -32.8437      1.00000
    120     -32.8179      1.00000
    121     -32.7908      1.00000
    122     -32.7731      1.00000
    123     -32.7692      1.00000
    124     -32.7641      1.00000
    125     -32.7157      1.00000
    126     -32.7128      1.00000
    127     -32.6976      1.00000
    128     -32.6930      1.00000
    129     -32.6898      1.00000
    130     -32.6838      1.00000
    131     -32.6788      1.00000
    132     -32.6742      1.00000
    133     -32.6705      1.00000
    134     -32.6630      1.00000
    135     -32.6372      1.00000
    136     -32.6304      1.00000
    137     -32.6146      1.00000
    138     -32.6012      1.00000
    139     -32.5690      1.00000
    140     -32.5632      1.00000
    141     -26.6260      1.00000
    142     -17.1680      1.00000
    143     -16.8092      1.00000
    144     -16.7994      1.00000
    145     -16.7684      1.00000
    146     -16.7018      1.00000
    147     -16.5824      1.00000
    148     -16.5734      1.00000
    149     -16.5217      1.00000
    150     -16.4996      1.00000
    151     -16.4636      1.00000
    152     -16.4246      1.00000
    153     -16.2800      1.00000
    154     -16.2370      1.00000
    155     -16.2213      1.00000
    156     -16.1223      1.00000
    157     -16.0990      1.00000
    158     -16.0484      1.00000
    159     -15.9803      1.00000
    160     -15.9692      1.00000
    161     -15.9626      1.00000
    162     -15.9539      1.00000
    163     -15.9534      1.00000
    164     -15.9432      1.00000
    165     -15.9106      1.00000
    166     -15.9081      1.00000
    167     -15.8979      1.00000
    168     -15.8821      1.00000
    169     -15.8734      1.00000
    170     -15.8640      1.00000
    171     -15.8594      1.00000
    172     -15.8462      1.00000
    173     -15.8398      1.00000
    174     -15.8304      1.00000
    175     -15.8117      1.00000
    176     -15.8057      1.00000
    177     -15.7796      1.00000
    178     -15.7529      1.00000
    179     -15.6986      1.00000
    180     -15.6685      1.00000
    181     -15.6605      1.00000
    182     -15.6471      1.00000
    183     -15.6400      1.00000
    184     -15.6322      1.00000
    185     -15.6304      1.00000
    186     -15.6056      1.00000
    187     -15.5782      1.00000
    188     -15.5618      1.00000
    189     -15.5551      1.00000
    190     -15.5422      1.00000
    191     -15.5302      1.00000
    192     -15.5292      1.00000
    193     -15.5170      1.00000
    194     -15.4996      1.00000
    195     -15.4828      1.00000
    196     -15.4776      1.00000
    197     -15.4629      1.00000
    198     -15.4583      1.00000
    199     -15.4470      1.00000
    200     -15.4387      1.00000
    201     -15.4295      1.00000
    202     -15.4104      1.00000
    203     -15.4019      1.00000
    204     -15.3715      1.00000
    205     -15.3476      1.00000
    206     -15.3332      1.00000
    207     -15.3040      1.00000
    208     -15.1675      1.00000
    209     -15.1060      1.00000
    210     -15.0657      1.00000
    211     -15.0426      1.00000
    212     -13.2815      1.00000
    213      -6.4980      1.00000
    214      -6.1190      1.00000
    215      -4.3184      1.00000
    216      -3.0496      1.00000
    217      -3.0176      1.00000
    218      -3.0135      1.00000
    219      -2.9847      1.00000
    220      -2.9767      1.00000
    221      -2.9679      1.00000
    222      -2.9658      1.00000
    223      -2.9582      1.00000
    224      -2.9244      1.00000
    225      -2.9030      1.00000
    226      -2.8995      1.00000
    227      -2.8871      1.00000
    228      -2.8480      1.00000
    229      -2.8468      1.00000
    230      -2.8414      1.00000
    231      -2.8012      1.00000
    232      -2.7707      1.00000
    233      -2.7467      1.00000
    234      -2.7313      1.00000
    235      -2.6387      1.00000
    236      -2.5088      1.00000
    237      -2.4982      1.00000
    238      -2.4267      1.00000
    239      -2.3730      1.00000
    240      -2.3689      1.00000
    241      -2.3241      1.00000
    242      -2.3194      1.00000
    243      -2.2625      1.00000
    244      -2.1717      1.00000
    245      -2.1492      1.00000
    246      -2.1353      1.00000
    247      -2.0924      1.00000
    248      -1.9843      1.00000
    249      -1.9809      1.00000
    250      -1.9789      1.00000
    251      -1.9329      1.00000
    252      -1.9284      1.00000
    253      -1.9214      1.00000
    254      -1.9123      1.00000
    255      -1.9059      1.00000
    256      -1.9045      1.00000
    257      -1.8876      1.00000
    258      -1.8822      1.00000
    259      -1.8674      1.00000
    260      -1.8579      1.00000
    261      -1.8315      1.00000
    262      -1.8117      1.00000
    263      -1.7819      1.00000
    264      -1.7803      1.00000
    265      -1.7617      1.00000
    266      -1.7427      1.00000
    267      -1.7202      1.00000
    268      -1.7130      1.00000
    269      -1.7015      1.00000
    270      -1.6635      1.00000
    271      -1.6517      1.00000
    272      -1.6421      1.00000
    273      -1.6387      1.00000
    274      -1.6076      1.00000
    275      -1.5948      1.00000
    276      -1.5746      1.00000
    277      -1.5646      1.00000
    278      -1.4589      1.00000
    279      -1.4378      1.00000
    280      -1.4232      1.00000
    281      -1.4093      1.00000
    282      -1.3626      1.00000
    283      -1.3545      1.00000
    284      -1.3219      1.00000
    285      -1.2976      1.00000
    286      -1.2914      1.00000
    287      -1.2639      1.00000
    288      -1.2573      1.00000
    289      -1.2344      1.00000
    290      -1.2268      1.00000
    291      -1.2158      1.00000
    292      -1.2089      1.00000
    293      -1.1862      1.00000
    294      -1.1730      1.00000
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    296      -1.1489      1.00000
    297      -1.1273      1.00000
    298      -1.1250      1.00000
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    300      -1.0996      1.00000
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    302      -1.0757      1.00000
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    315      -0.9032      1.00000
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    360       0.5349      1.00000
    361       0.5522      1.00000
    362       0.5612      1.00000
    363       0.5932      1.00000
    364       0.6284      1.00000
    365       0.6475      1.00000
    366       0.6665      1.00000
    367       0.6883      1.00000
    368       0.7182      1.00000
    369       0.7251      1.00000
    370       0.7480      1.00000
    371       0.7826      1.00000
    372       0.8007      1.00000
    373       0.8281      1.00000
    374       0.8454      1.00000
    375       0.9287      1.00000
    376       0.9378      1.00000
    377       0.9873      1.00000
    378       1.0337      1.00000
    379       1.0672      1.00000
    380       1.0774      1.00000
    381       1.0869      1.00000
    382       1.1306      1.00000
    383       1.1623      1.00000
    384       1.1826      1.00000
    385       1.1923      1.00000
    386       1.2184      1.00000
    387       1.2455      1.00000
    388       1.2618      1.00000
    389       1.2960      1.00000
    390       1.2983      1.00000
    391       1.3134      1.00000
    392       1.3231      1.00000
    393       1.3662      1.00000
    394       1.3717      1.00000
    395       1.3719      1.00000
    396       1.3917      1.00000
    397       1.3951      1.00000
    398       1.3998      1.00000
    399       1.4163      1.00000
    400       1.4218      1.00000
    401       1.4391      1.00000
    402       1.4455      1.00000
    403       1.4510      1.00000
    404       1.4862      1.00000
    405       1.5087      1.00000
    406       1.5456      1.00000
    407       1.5646      1.00000
    408       1.5912      1.00000
    409       1.6225      1.00000
    410       1.6478      1.00000
    411       1.6639      1.00000
    412       1.6781      1.00000
    413       1.7783      1.00000
    414       1.8630      1.00000
    415       1.9034      1.00000
    416       1.9434      1.00000
    417       1.9585      1.00000
    418       1.9747      1.00000
    419       1.9835      1.00000
    420       1.9884      1.00000
    421       2.0067      1.00000
    422       2.0267      1.00000
    423       2.0838      1.00000
    424       2.1315      1.00000
    425       2.1395      1.00000
    426       2.1594      1.00000
    427       5.0426      0.00000
    428       6.0210      0.00000
    429       6.3602      0.00000
    430       6.4587      0.00000
    431       6.7492      0.00000
    432       6.8922      0.00000
    433       6.9067      0.00000
    434       6.9256      0.00000
    435       6.9490      0.00000
    436       6.9571      0.00000
    437       6.9668      0.00000
    438       6.9770      0.00000
    439       6.9938      0.00000
    440       7.0571      0.00000
    441       7.0896      0.00000
    442       7.0941      0.00000
    443       7.0983      0.00000
    444       7.1112      0.00000
    445       7.1159      0.00000
    446       7.1313      0.00000
    447       7.1382      0.00000
    448       7.1519      0.00000
    449       7.1557      0.00000
    450       7.1750      0.00000
    451       7.1897      0.00000
    452       7.2011      0.00000
    453       7.2084      0.00000
    454       7.2266      0.00000
    455       7.2602      0.00000
    456       7.2669      0.00000
    457       7.2718      0.00000
    458       7.2756      0.00000
    459       7.2906      0.00000
    460       7.3063      0.00000
    461       7.3242      0.00000
    462       7.3513      0.00000
    463       7.3595      0.00000
    464       7.3888      0.00000
    465       7.3994      0.00000
    466       7.4228      0.00000
    467       7.4350      0.00000
    468       7.4410      0.00000
    469       7.4647      0.00000
    470       7.4696      0.00000
    471       7.4891      0.00000
    472       7.5078      0.00000
    473       7.5118      0.00000
    474       7.5403      0.00000
    475       7.5556      0.00000
    476       7.5613      0.00000
    477       7.5755      0.00000
    478       7.5956      0.00000
    479       7.6049      0.00000
    480       7.6097      0.00000
    481       7.6248      0.00000
    482       7.6291      0.00000
    483       7.6650      0.00000
    484       7.6744      0.00000
    485       7.6906      0.00000
    486       7.7198      0.00000
    487       7.7371      0.00000
    488       7.7633      0.00000
    489       7.7799      0.00000
    490       7.8680      0.00000
    491       7.8749      0.00000
    492       7.8790      0.00000
    493       7.8842      0.00000
    494       7.9100      0.00000
    495       7.9191      0.00000
    496       7.9507      0.00000
    497       7.9619      0.00000
    498       7.9693      0.00000
    499       7.9801      0.00000
    500       7.9931      0.00000
    501       8.0201      0.00000
    502       8.0411      0.00000
    503       8.0557      0.00000
    504       8.1054      0.00000
    505       8.1685      0.00000
    506       8.2434      0.00000
    507       8.2827      0.00000
    508       8.2854      0.00000
    509       8.3010      0.00000
    510       8.3429      0.00000
    511       8.3452      0.00000
    512       8.3781      0.00000
    513       8.3827      0.00000
    514       8.3875      0.00000
    515       8.4066      0.00000
    516       8.4268      0.00000
    517       8.4594      0.00000
    518       8.4729      0.00000
    519       8.4812      0.00000
    520       8.5043      0.00000
    521       8.5739      0.00000
    522       8.5957      0.00000
    523       8.5969      0.00000
    524       8.6537      0.00000
    525       8.6588      0.00000
    526       8.7332      0.00000
    527       8.8294      0.00000
    528       8.8466      0.00000
    529       8.8817      0.00000
    530       8.8996      0.00000
    531       8.9489      0.00000
    532       8.9806      0.00000
    533       9.0102      0.00000
    534       9.0260      0.00000
    535       9.0547      0.00000
    536       9.1113      0.00000
    537       9.1530      0.00000
    538       9.1906      0.00000
    539       9.1963      0.00000
    540       9.2230      0.00000
    541       9.2308      0.00000
    542       9.2643      0.00000
    543       9.2729      0.00000
    544       9.3529      0.00000
    545       9.3648      0.00000
    546       9.4969      0.00000
    547       9.5304      0.00000
    548       9.6928      0.00000
    549       9.7119      0.00000
    550       9.7823      0.00000
    551       9.8227      0.00000
    552       9.8264      0.00000
    553       9.8489      0.00000
    554       9.8906      0.00000
    555       9.9030      0.00000
    556       9.9197      0.00000
    557       9.9363      0.00000
    558       9.9661      0.00000
    559       9.9848      0.00000
    560      10.0115      0.00000
    561      10.0620      0.00000
    562      10.0675      0.00000
    563      10.0952      0.00000
    564      10.1463      0.00000
    565      10.1624      0.00000
    566      10.1988      0.00000
    567      10.2153      0.00000
    568      10.2298      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.004  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.000
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.000   6.391
 -0.002  -0.002  -0.002  -0.000   0.014   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014  -0.000   0.024   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.001  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.001   0.000  -0.001  -0.001  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.051  -0.017  -0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.841 -19.131   0.022   0.010  -0.001  -0.029  -0.010   0.001
-19.131   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.010   0.003   0.042 -23.153  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.545
 -0.029   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.000
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.000   6.392
 -0.002  -0.002  -0.002  -0.000   0.014   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.051  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.002  -0.034   0.014
 -0.134   1.566  -0.005  -0.002   0.000  -0.118  -0.013   0.003  -0.040   0.521  -0.294   0.012  -0.316   0.026  -0.325   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.094  -0.004   0.072  -0.036
  0.000  -0.002   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.017  -0.001   0.063  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.027  -0.456   0.213   0.010   0.455  -0.017   0.291  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.037   0.055  -0.005   0.303  -0.006   0.021  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.011  -0.036  -0.007   0.007
 -0.003  -0.040   0.005   0.002   0.020   0.027   0.010   0.046   3.169  -0.059   0.069   0.592   0.181  -1.892   0.034  -0.047
  0.038   0.521  -0.082   0.000   0.002  -0.456  -0.037   0.012  -0.059   4.312  -0.624  -0.045  -1.349   0.035  -2.684   0.390
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.055  -0.010   0.069  -0.624   8.541   0.048   0.527  -0.048   0.386  -5.563
 -0.000   0.012   0.002  -0.001   0.048   0.010  -0.005   0.313   0.592  -0.045   0.048   3.263   0.061  -0.377   0.026  -0.033
 -0.032  -0.316   0.094   0.063  -0.002   0.455   0.303  -0.011   0.181  -1.349   0.527   0.061  10.455  -0.124   0.878  -0.364
  0.002   0.026  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.892   0.035  -0.048  -0.377  -0.124   1.135  -0.022   0.033
 -0.034  -0.325   0.072  -0.002  -0.002   0.291   0.021  -0.007   0.034  -2.684   0.386   0.026   0.878  -0.022   1.697  -0.254
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.047   0.390  -5.563  -0.033  -0.364   0.033  -0.254   3.666
  0.000  -0.009  -0.002   0.001  -0.045  -0.006   0.003  -0.209  -0.379   0.027  -0.033  -2.073  -0.040   0.245  -0.016   0.023
  0.028   0.200  -0.079  -0.055   0.002  -0.289  -0.209   0.007  -0.125   0.876  -0.366  -0.041  -6.931   0.087  -0.589   0.258
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.697  10.246
    2        2.255   6.326   1.790  10.371
    3        2.255   6.327   1.790  10.372
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.251   6.326   1.769  10.347
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.672  10.204
   12        2.230   6.321   1.627  10.178
   13        2.232   6.324   1.623  10.179
   14        2.229   6.319   1.618  10.167
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.658  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.326   1.631  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.315   1.618  10.161
   23        2.228   6.315   1.615  10.158
   24        2.233   6.328   1.649  10.211
   25        2.229   6.318   1.612  10.159
   26        2.228   6.315   1.618  10.160
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.625  10.170
   29        2.230   6.321   1.627  10.178
   30        2.231   6.302   1.678  10.211
   31        2.230   6.320   1.619  10.169
   32        2.230   6.319   1.619  10.167
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.617  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.618   3.349   0.000   4.968
   46        1.596   3.498   0.000   5.094
   47        1.583   3.562   0.000   5.146
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.105
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.620   3.343   0.000   4.963
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.564   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.576   3.550   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.550   0.000   5.127
   96        1.578   3.558   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.576   3.550   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.550   0.000   5.126
  102        1.579   3.567   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.300  57.817 725.948



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.007   0.000   0.007
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1210: real time    0.1224
    FORLOC:  cpu time    0.0345: real time    0.0353
    FORHF :  cpu time  113.5105: real time  115.4435
    FORNL :  cpu time    0.7890: real time    0.8115
    STRESS:  cpu time    2.3524: real time    2.3842
    FORCOR:  cpu time    0.3459: real time    0.3460
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.21664-21474.80216-14967.32459   212.67849   302.89991   284.23707
  Hartree  7280.27257  7282.92460 11518.79482    89.14061   188.25288   179.09316
  E(xc)   -3311.06688 -3311.05137 -3309.94158     0.38004     0.22183     0.19547
  Local     -84.63702   -90.56297-10780.87652  -278.34367  -482.82549  -455.61142
  n-local -1039.36859 -1039.38161 -1036.42216    -2.61338    -2.27676    -2.12213
  augment  2306.34849  2306.29121  2302.22800    -1.27807     0.17200     0.12130
  Kinetic 15836.67153 15835.74014 15789.82782   -19.21992    -4.63651    -4.13271
  Fock    -2681.54601 -2681.41391 -2681.41089    -0.70457    -0.96198    -0.86701
  -------------------------------------------------------------------------------------
  Total      -2.29931    -3.01285     4.11812     0.03954     0.84588     0.91375
  in kB      -3.00035    -3.93143     5.37369     0.05159     1.10378     1.19234
  external pressure =       -0.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.121E+02 0.887E+02 -.541E+01   0.120E+02 -.895E+02 0.572E+01   0.898E-01 -.268E+01 -.555E+00   0.116E-01 -.913E-03 -.172E-02
   0.141E+02 -.192E+03 0.159E+02   -.143E+02 0.189E+03 -.174E+02   -.697E-01 -.204E+01 -.156E+01   0.113E-01 0.641E-02 0.172E-04
   0.190E+03 -.150E+02 -.174E+02   -.188E+03 0.152E+02 0.189E+02   0.197E+01 0.523E-01 0.160E+01   -.865E-02 0.325E-02 0.796E-02
   0.312E+02 0.527E+02 0.241E+01   -.313E+02 -.527E+02 -.239E+01   0.431E-01 -.144E-01 0.116E+00   -.312E-02 -.204E-02 -.112E-03
   0.447E+02 -.454E+02 -.534E+00   -.445E+02 0.452E+02 0.495E+00   0.308E+00 -.269E+00 0.277E-01   -.498E-02 0.441E-02 0.311E-02
   -.904E+02 0.926E+01 0.338E+01   0.912E+02 -.928E+01 -.378E+01   0.261E+01 -.588E-01 0.505E+00   -.628E-02 -.230E-02 0.441E-02
   -.174E+02 0.151E+02 -.257E+00   0.177E+02 -.154E+02 0.258E+00   0.304E+00 -.276E+00 0.184E-01   -.604E-02 -.203E-02 -.168E-02
   -.532E+02 -.313E+02 -.118E+01   0.532E+02 0.314E+02 0.112E+01   0.386E-01 0.165E-03 -.603E-01   -.367E-02 0.450E-02 0.251E-02
   0.152E+02 0.830E+01 -.295E+03   -.156E+02 -.756E+01 0.293E+03   -.356E+00 0.152E+01 -.156E+01   0.931E-02 0.120E-02 0.304E-02
   -.166E+01 0.801E+02 -.150E+03   0.150E+01 -.821E+02 0.151E+03   -.108E+00 -.168E+01 0.118E+01   0.100E-01 0.419E-04 -.337E-02
   -.186E+01 -.105E+03 -.431E+02   0.157E+01 0.102E+03 0.422E+02   -.198E+00 -.232E+01 -.157E+00   0.128E-01 0.153E-03 -.829E-03
   0.458E+02 -.311E+02 -.456E+02   -.457E+02 0.311E+02 0.459E+02   -.128E+00 0.108E-01 0.129E+00   -.591E-02 -.114E-02 -.905E-03
   0.421E+02 0.302E+02 -.633E+02   -.423E+02 -.303E+02 0.631E+02   -.486E-01 -.124E+00 -.395E+00   -.944E-02 -.322E-03 0.107E-02
   0.247E+02 0.494E+01 -.181E+02   -.246E+02 -.494E+01 0.181E+02   0.113E+00 -.848E-01 -.124E-01   -.238E-02 0.915E-03 0.224E-02
   -.463E+02 -.217E+02 -.303E+02   0.463E+02 0.217E+02 0.308E+02   -.257E-01 0.168E-01 0.344E+00   -.361E-02 0.177E-02 0.141E-02
   -.207E+02 0.221E+02 -.315E+02   0.208E+02 -.222E+02 0.314E+02   0.555E-01 -.142E+00 -.692E-01   -.476E-02 0.420E-03 0.329E-02
   -.234E+02 0.167E+00 -.112E+02   0.234E+02 -.141E+00 0.112E+02   -.311E-02 -.896E-01 0.106E+00   -.362E-02 0.162E-02 0.351E-02
   0.290E+02 -.296E+02 -.245E+00   -.283E+02 0.288E+02 0.232E+00   0.557E+00 -.554E+00 -.718E-01   0.413E-02 0.296E-02 -.275E-02
   -.153E+01 0.213E+02 0.712E+01   0.933E+00 -.203E+02 -.670E+01   -.954E+00 0.625E+00 0.290E+00   0.461E-02 0.453E-03 -.145E-02
   0.219E+02 -.387E+01 -.389E+01   -.219E+02 0.387E+01 0.388E+01   0.616E-01 -.110E+00 0.122E+00   0.624E-02 -.719E-03 0.126E-02
   0.696E+01 -.228E+02 0.467E+01   -.687E+01 0.228E+02 -.460E+01   0.121E+00 -.502E-01 -.149E+00   -.120E-01 0.335E-02 -.395E-02
   0.325E+01 0.234E+02 0.171E+02   -.333E+01 -.231E+02 -.170E+02   -.131E+00 0.208E+00 0.151E+00   -.142E-01 -.265E-02 -.127E-02
   0.540E+00 0.495E+00 -.508E+00   -.429E+00 -.626E+00 0.507E+00   0.813E-01 -.125E-01 0.502E-02   -.112E-01 0.260E-02 -.108E-02
   -.178E+02 -.629E+00 -.537E+01   0.169E+02 0.120E+01 0.494E+01   -.657E+00 0.816E+00 -.270E+00   0.566E-03 0.163E-02 -.135E-02
   -.261E+01 0.473E+01 0.152E+01   0.282E+01 -.496E+01 -.151E+01   0.987E-01 -.169E+00 0.106E-01   0.570E-02 -.625E-03 0.281E-02
   -.227E+02 -.764E+00 -.161E+02   0.225E+02 0.855E+00 0.159E+02   -.178E+00 0.859E-01 -.154E+00   0.917E-02 0.277E-02 0.368E-03
   -.984E+01 -.145E+02 0.295E+03   0.906E+01 0.150E+02 -.293E+03   -.147E+01 0.323E+00 0.148E+01   0.696E-02 -.215E-02 -.187E-02
   0.215E+02 0.495E+02 0.317E+02   -.215E+02 -.495E+02 -.322E+02   0.421E-01 0.377E-01 -.323E+00   0.891E-02 -.338E-02 -.181E-02
   0.296E+02 -.462E+02 0.473E+02   -.296E+02 0.462E+02 -.475E+02   0.229E-01 0.931E-01 -.128E+00   0.842E-02 0.222E-02 -.318E-02
   0.110E+03 0.805E+00 0.419E+02   -.107E+03 -.589E+00 -.410E+02   0.242E+01 0.201E+00 0.107E+00   -.981E-02 -.278E-02 -.536E-02
   -.671E+00 0.243E+02 0.983E+01   0.704E+00 -.243E+02 -.984E+01   0.122E+00 0.195E-01 -.152E+00   -.132E-01 -.563E-02 -.194E-02
   -.384E+01 -.248E+02 0.178E+02   0.386E+01 0.247E+02 -.178E+02   0.115E+00 -.118E+00 -.369E-02   -.960E-02 0.405E-02 -.138E-02
   -.840E+02 0.138E+01 0.149E+03   0.859E+02 -.123E+01 -.150E+03   0.165E+01 0.656E-01 -.121E+01   0.576E-02 -.411E-02 0.474E-03
   -.223E+02 0.203E+02 0.325E+02   0.224E+02 -.205E+02 -.324E+02   0.268E+00 -.224E+00 0.761E-01   0.589E-02 -.190E-02 -.121E-02
   -.295E+02 -.400E+02 0.626E+02   0.296E+02 0.401E+02 -.623E+02   0.169E+00 0.748E-01 0.365E+00   0.393E-02 0.533E-02 -.157E-02
   0.948E+01 0.835E+01 -.133E+03   -.982E+01 -.743E+01 0.137E+03   0.297E+00 -.802E+00 -.333E+01   0.116E-02 0.131E-02 -.345E-02
   0.106E+01 0.916E+02 0.763E+02   -.122E+01 -.101E+03 -.834E+02   0.143E+00 0.783E+01 0.619E+01   0.727E-02 0.229E-02 -.526E-02
   0.924E+01 -.376E+02 0.670E+02   -.929E+01 0.353E+02 -.752E+02   0.503E-01 0.202E+01 0.720E+01   0.664E-02 0.579E-02 0.382E-02
   0.500E+02 -.454E+01 0.624E+02   -.511E+02 0.456E+01 -.698E+02   0.101E+01 0.184E-02 0.653E+01   -.478E-02 -.907E-03 -.134E-02
   0.108E+02 0.181E+02 0.856E+02   -.105E+02 -.187E+02 -.928E+02   -.290E+00 0.506E+00 0.626E+01   -.538E-02 -.750E-04 -.294E-03
   0.796E+01 -.103E+02 0.881E+02   -.704E+01 0.101E+02 -.955E+02   -.801E+00 0.139E+00 0.643E+01   -.350E-02 0.142E-02 -.152E-02
   -.329E+02 0.401E+01 0.716E+02   0.331E+02 -.400E+01 -.785E+02   -.133E+00 -.113E-02 0.598E+01   -.394E-03 -.771E-03 0.170E-02
   -.107E+02 0.140E+02 0.949E+02   0.108E+02 -.147E+02 -.102E+03   -.560E-01 0.571E+00 0.650E+01   -.376E-02 0.141E-02 0.564E-02
   -.156E+02 -.124E+02 0.925E+02   0.152E+02 0.123E+02 -.100E+03   0.303E+00 0.681E-01 0.663E+01   -.115E-02 0.294E-02 0.388E-02
   0.181E+03 0.794E+02 -.983E+01   -.221E+03 -.117E+03 0.496E+01   0.348E+02 0.323E+02 0.423E+01   0.597E-02 -.554E-02 -.521E-02
   -.258E+02 0.277E+03 -.179E+03   0.265E+02 -.296E+03 0.191E+03   -.649E+00 0.165E+02 -.110E+02   0.532E-02 -.394E-02 -.898E-03
   -.531E-02 0.541E+02 -.749E+02   -.685E-02 -.638E+02 0.799E+02   0.140E-01 0.850E+01 -.442E+01   0.493E-02 0.829E-03 -.754E-03
   0.632E+02 -.308E+02 -.122E+03   -.657E+02 0.302E+02 0.130E+03   0.217E+01 0.589E+00 -.679E+01   -.642E-02 0.815E-03 0.359E-02
   0.860E+02 0.389E+02 -.121E+03   -.893E+02 -.384E+02 0.128E+03   0.292E+01 -.469E+00 -.615E+01   -.819E-02 -.116E-02 0.389E-02
   0.185E+02 0.753E+01 -.101E+03   -.192E+02 -.825E+01 0.108E+03   0.597E+00 0.649E+00 -.647E+01   -.815E-04 0.550E-03 0.250E-02
   -.314E+02 -.234E+02 -.107E+03   0.300E+02 0.239E+02 0.115E+03   0.122E+01 -.450E+00 -.665E+01   -.749E-02 0.149E-02 0.414E-02
   -.190E+02 0.282E+02 -.103E+03   0.179E+02 -.289E+02 0.110E+03   0.950E+00 0.566E+00 -.606E+01   -.235E-02 -.240E-02 0.287E-02
   -.152E+02 0.396E+01 -.106E+03   0.154E+02 -.466E+01 0.114E+03   -.104E+00 0.600E+00 -.677E+01   -.228E-02 0.386E-03 0.371E-02
   -.100E+02 -.897E+01 0.139E+03   0.908E+01 0.924E+01 -.143E+03   0.830E+00 -.222E+00 0.387E+01   0.256E-02 -.440E-02 0.122E-02
   -.699E+01 0.331E+02 -.703E+02   0.731E+01 -.332E+02 0.770E+02   -.275E+00 0.943E-01 -.584E+01   0.785E-02 -.762E-02 -.272E-02
   0.267E+01 -.498E+02 -.623E+02   -.254E+01 0.509E+02 0.697E+02   -.117E+00 -.975E+00 -.651E+01   0.578E-02 0.121E-02 -.229E-02
   0.357E+02 -.841E+01 -.672E+02   -.331E+02 0.839E+01 0.754E+02   -.231E+01 0.933E-02 -.715E+01   -.919E-02 -.181E-02 -.375E-02
   0.119E+02 0.161E+02 -.928E+02   -.116E+02 -.157E+02 0.100E+03   -.221E+00 -.339E+00 -.666E+01   -.593E-03 -.301E-03 -.403E-03
   0.974E+01 -.877E+01 -.884E+02   -.946E+01 0.791E+01 0.958E+02   -.247E+00 0.744E+00 -.647E+01   -.333E-02 0.279E-02 -.565E-03
   -.930E+02 -.107E+01 -.755E+02   0.102E+03 0.117E+01 0.825E+02   -.810E+01 -.803E-01 -.611E+01   -.759E-02 -.176E-02 0.886E-04
   -.164E+02 0.116E+02 -.956E+02   0.173E+02 -.117E+02 0.103E+03   -.798E+00 0.108E+00 -.663E+01   -.390E-02 0.721E-04 -.146E-02
   -.197E+02 -.947E+01 -.866E+02   0.205E+02 0.905E+01 0.939E+02   -.636E+00 0.374E+00 -.635E+01   0.204E-02 0.161E-02 -.199E-03
   -.812E+02 -.186E+03 -.203E+01   0.118E+03 0.227E+03 0.715E+01   -.318E+02 -.356E+02 -.441E+01   0.214E-02 0.217E-02 0.315E-03
   0.229E+02 0.328E+02 0.108E+03   -.233E+02 -.316E+02 -.115E+03   0.384E+00 -.111E+01 0.664E+01   0.252E-02 0.621E-03 -.742E-03
   0.303E+02 -.633E+02 0.120E+03   -.296E+02 0.658E+02 -.128E+03   -.611E+00 -.213E+01 0.683E+01   0.392E-02 -.405E-03 0.813E-03
   -.498E+02 0.130E+00 0.739E+02   0.593E+02 -.193E+00 -.789E+02   -.825E+01 0.458E-01 0.441E+01   -.751E-02 0.475E-02 0.367E-02
   -.391E+01 0.151E+02 0.106E+03   0.470E+01 -.152E+02 -.114E+03   -.688E+00 0.159E+00 0.684E+01   -.433E-02 -.755E-02 -.172E-02
   -.850E+01 -.191E+02 0.101E+03   0.939E+01 0.198E+02 -.109E+03   -.767E+00 -.669E+00 0.653E+01   -.371E-02 0.417E-02 0.494E-03
   -.276E+03 0.259E+02 0.178E+03   0.295E+03 -.267E+02 -.191E+03   -.164E+02 0.736E+00 0.110E+02   0.272E-02 -.282E-02 0.137E-02
   -.296E+02 0.193E+02 0.102E+03   0.305E+02 -.184E+02 -.109E+03   -.730E+00 -.872E+00 0.605E+01   0.454E-02 -.271E-02 0.434E-03
   -.387E+02 -.880E+02 0.121E+03   0.383E+02 0.915E+02 -.128E+03   0.411E+00 -.307E+01 0.613E+01   0.302E-02 0.997E-02 -.446E-03
   0.233E+01 -.483E+02 0.173E+03   -.154E+01 0.499E+02 -.183E+03   -.687E+00 -.135E+01 0.844E+01   0.895E-02 -.254E-03 -.484E-02
   -.137E+02 0.344E+02 0.163E+03   0.156E+02 -.341E+02 -.170E+03   -.163E+01 -.292E+00 0.671E+01   0.885E-02 -.510E-02 0.455E-03
   0.123E+02 -.407E-01 0.104E+03   -.125E+02 0.471E+00 -.110E+03   0.179E+00 -.366E+00 0.531E+01   0.474E-02 -.355E-02 -.320E-02
   0.345E+02 -.213E+02 0.125E+03   -.368E+02 0.213E+02 -.133E+03   0.203E+01 0.487E-01 0.710E+01   -.614E-02 0.112E-02 -.701E-02
   0.384E+02 0.159E+02 0.106E+03   -.409E+02 -.154E+02 -.113E+03   0.223E+01 -.440E+00 0.571E+01   -.729E-02 -.105E-02 -.221E-02
   0.249E+00 0.322E+01 0.102E+03   -.561E+00 -.338E+01 -.109E+03   0.287E+00 0.155E+00 0.603E+01   -.992E-02 0.339E-02 0.588E-03
   -.168E+02 -.309E+02 0.158E+03   0.158E+02 0.319E+02 -.167E+03   0.826E+00 -.892E+00 0.759E+01   -.166E-02 -.198E-02 -.715E-03
   -.540E+00 0.316E+02 0.129E+03   -.139E+01 -.323E+02 -.135E+03   0.169E+01 0.655E+00 0.553E+01   0.235E-03 -.224E-02 -.398E-03
   -.899E+01 0.259E+01 0.114E+03   0.892E+01 -.275E+01 -.122E+03   0.557E-01 0.131E+00 0.677E+01   0.344E-02 -.207E-03 0.360E-02
   -.203E+02 -.984E+01 -.133E+03   0.218E+02 0.105E+02 0.148E+03   -.134E+01 -.555E+00 -.128E+02   0.250E-02 -.454E-02 0.145E-02
   0.520E+01 0.586E+01 -.736E+02   -.503E+01 -.520E+01 0.784E+02   -.159E+00 -.569E+00 -.420E+01   0.469E-02 -.415E-02 0.124E-02
   0.117E+02 0.408E+01 -.884E+02   -.118E+02 -.519E+01 0.946E+02   0.910E-01 0.963E+00 -.541E+01   0.524E-02 0.376E-03 -.164E-02
   0.220E+02 -.806E+01 -.923E+02   -.229E+02 0.842E+01 0.101E+03   0.723E+00 -.302E+00 -.716E+01   -.540E-02 -.234E-02 -.988E-03
   -.551E+01 0.663E+01 -.912E+02   0.609E+01 -.632E+01 0.978E+02   -.510E+00 -.275E+00 -.576E+01   -.934E-02 -.193E-02 0.390E-03
   -.550E+01 -.331E+01 -.993E+02   0.593E+01 0.323E+01 0.107E+03   -.380E+00 0.650E-01 -.653E+01   -.718E-03 0.168E-02 -.282E-02
   -.645E-01 -.157E+02 -.648E+02   0.178E-02 0.172E+02 0.697E+02   0.388E-01 -.129E+01 -.428E+01   0.621E-02 -.686E-03 0.713E-03
   -.475E+01 0.928E+01 -.102E+03   0.474E+01 -.962E+01 0.109E+03   0.569E-03 0.295E+00 -.659E+01   0.724E-02 -.891E-03 0.139E-02
   -.620E+01 -.168E+02 -.115E+03   0.605E+01 0.184E+02 0.124E+03   0.119E+00 -.140E+01 -.780E+01   0.444E-03 0.749E-03 0.260E-02
   0.464E+02 -.278E+01 -.170E+03   -.481E+02 0.194E+01 0.180E+03   0.145E+01 0.736E+00 -.836E+01   0.538E-03 -.422E-03 -.155E-04
   0.311E+02 0.164E+02 -.158E+03   -.322E+02 -.155E+02 0.167E+03   0.998E+00 -.807E+00 -.773E+01   0.136E-02 0.306E-02 0.118E-02
   0.203E+02 -.330E+02 -.125E+03   -.203E+02 0.353E+02 0.133E+03   -.476E-01 -.202E+01 -.705E+01   0.534E-02 -.749E-03 0.639E-03
   0.644E+00 -.128E+02 -.103E+03   -.116E+01 0.130E+02 0.109E+03   0.464E+00 -.200E+00 -.530E+01   -.551E-02 -.201E-02 -.201E-03
   0.392E+00 0.871E+01 -.112E+03   -.541E+00 -.864E+01 0.120E+03   0.137E+00 -.706E-01 -.663E+01   -.508E-02 0.460E-02 0.392E-02
   -.339E+01 -.467E+00 -.102E+03   0.360E+01 0.821E+00 0.109E+03   -.183E+00 -.322E+00 -.610E+01   -.193E-02 0.228E-02 0.893E-02
   -.320E+02 0.127E+02 -.163E+03   0.316E+02 -.145E+02 0.171E+03   0.368E+00 0.159E+01 -.670E+01   0.776E-03 -.163E-02 0.384E-02
   -.299E+02 -.105E+01 -.130E+03   0.304E+02 0.302E+01 0.136E+03   -.435E+00 -.173E+01 -.564E+01   0.310E-03 0.316E-02 -.171E-02
   -.159E+02 -.358E+02 -.106E+03   0.156E+02 0.382E+02 0.112E+03   0.336E+00 -.208E+01 -.561E+01   0.700E-02 -.100E-03 -.689E-04
   0.832E+01 0.218E+02 0.134E+03   -.902E+01 -.235E+02 -.149E+03   0.620E+00 0.157E+01 0.128E+02   0.291E-02 0.119E-02 -.560E-03
   0.176E+02 -.277E+01 0.664E+02   -.194E+02 0.311E+01 -.715E+02   0.161E+01 -.296E+00 0.440E+01   0.518E-02 0.196E-02 -.626E-03
   0.612E+01 -.191E+02 0.931E+02   -.628E+01 0.198E+02 -.101E+03   0.145E+00 -.632E+00 0.714E+01   0.627E-02 -.143E-02 -.283E-02
   -.433E+01 -.105E+02 0.891E+02   0.543E+01 0.103E+02 -.953E+02   -.947E+00 0.113E+00 0.540E+01   -.304E-02 0.637E-03 -.416E-02
   0.198E+02 0.807E+01 0.117E+03   -.217E+02 -.802E+01 -.126E+03   0.165E+01 -.378E-01 0.780E+01   -.430E-02 -.135E-02 -.405E-02
   0.239E+01 0.595E+01 0.995E+02   -.220E+01 -.637E+01 -.107E+03   -.172E+00 0.366E+00 0.654E+01   -.202E-02 0.139E-02 0.873E-03
   -.388E+01 -.615E+01 0.731E+02   0.305E+01 0.603E+01 -.779E+02   0.708E+00 0.110E+00 0.418E+01   -.318E-02 0.197E-02 -.305E-02
   -.798E+01 0.715E+01 0.102E+03   0.814E+01 -.733E+01 -.109E+03   -.136E+00 0.163E+00 0.647E+01   -.188E-02 -.152E-02 0.601E-03
   -.733E+01 0.591E+01 0.906E+02   0.719E+01 -.646E+01 -.972E+02   0.112E+00 0.482E+00 0.573E+01   -.509E-02 0.590E-03 0.405E-02
 -----------------------------------------------------------------------------------------------
   0.271E+02 -.271E+02 -.825E+00   0.189E-12 -.577E-12 -.455E-12   -.107E+02 0.109E+02 0.330E+00   -.150E-01 0.982E-02 0.518E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02400      5.49204      2.37484        -0.015023      0.045851      0.022759
      0.01292      9.19898      2.42805         0.011725     -0.030667     -0.023532
      4.03108      1.89875      2.34710         0.035390      0.007565     -0.020612
      3.79041      5.65609      2.39233         0.000762     -0.004460     -0.003007
      3.79981      9.43544      2.38933         0.009169     -0.004361     -0.004493
      7.73211      1.89357      2.40103         0.011167     -0.002061     -0.029532
      7.58664      5.65274      2.39169         0.009868     -0.011645      0.007457
      7.57937      9.44900      2.38826        -0.014159      0.002636     -0.017997
     11.27578      0.04111      9.31547         0.004215      0.007088     -0.026048
     11.29278      3.60260      0.06344         0.010774     -0.051589     -0.013429
     -0.00518      7.46788     -0.01431        -0.036276      0.009809      0.016373
      3.77528      0.00050     -0.00895         0.003898      0.000665      0.020293
      3.76533      3.77871      9.55727         0.003831     -0.013706      0.031589
      3.79792      7.55274      0.00456         0.000522      0.005992      0.010590
      7.52926      0.01035      0.00225         0.001661     -0.006628      0.002749
      7.55527      3.77347     -0.00603         0.003460     -0.012970      0.004164
      7.56396      7.55491      0.01244        -0.038009      0.008405      0.000854
      1.95393     11.26480      7.17774        -0.013538     -0.043513      0.002643
      1.83229      3.87836      7.25337         0.003613     -0.013216      0.003982
      1.90393      7.56236      7.21362        -0.013874      0.035526     -0.004782
      5.65552      0.00903      7.14113         0.038521     -0.001372      0.015503
      5.64842      3.80162      7.18882         0.013342      0.010683      0.012600
      5.68230      7.55499      7.17959        -0.003480     -0.016305      0.009067
      9.34073      0.06213      7.10550         0.009795     -0.008851      0.001007
      9.43262      3.78191      7.18008         0.010589     -0.008845     -0.027343
      9.43223      7.56972      7.16531        -0.003400      0.005319     -0.009038
      1.86624      1.94258      5.04254        -0.017227     -0.002785     -0.023269
      1.90894      5.68939      4.77669        -0.018723      0.011685     -0.023074
      1.91278      9.44212      4.78417        -0.006692      0.003035     -0.008726
      5.77144      1.91704      4.79240         0.039317     -0.007371     -0.043086
      5.68441      5.67057      4.76645         0.025563      0.017434      0.015688
      5.68282      9.43392      4.77274        -0.015358      0.008924     -0.021702
      9.63367      1.92287      4.71096         0.008516     -0.000869      0.007209
      9.47132      5.65718      4.78625        -0.013025      0.015197      0.000091
      9.45892      9.45524      4.79890        -0.006928      0.012986      0.020569
     11.28521      1.80157      0.08959         0.007949      0.004920      0.023624
     -0.00699      5.71045      0.35719         0.008538     -0.000766     -0.001147
     -0.01066      9.65263      0.64292         0.010222     -0.003183      0.010826
      3.78948      1.88992      0.36472         0.006510      0.011767      0.006116
      3.79324      5.67475      0.41487        -0.009954     -0.004865      0.005713
      3.82542      9.44358      0.41823        -0.011468      0.002766     -0.005763
      7.59927      1.89172      0.40524         0.000856      0.005735      0.001030
      7.56801      5.67641      0.41467        -0.004706      0.006940     -0.016204
      7.53695      9.44617      0.41414        -0.011084     -0.017674     -0.005342
      0.51916      0.53293      2.28975        -0.105294     -0.086564     -0.002044
      0.06175      3.78602      1.89870         0.006720     -0.028591      0.018970
      0.01170      7.49675      2.00247         0.006903      0.026729     -0.002579
      3.74356      0.02428      1.96290         0.003624     -0.003905      0.027811
      3.72284      3.76143      1.97491         0.024891     -0.019934     -0.001617
      3.76885      7.55901      1.98805        -0.004355      0.012298      0.005488
      7.55659      0.00721      1.96518         0.019320     -0.004241     -0.000712
      7.58026      3.78065      1.97893         0.012179      0.000235      0.013054
      7.58549      7.56428      1.99232        -0.003554     -0.020076     -0.009044
      0.11266      1.92925      4.66335         0.026236      0.004072     -0.006570
      0.02277      5.62070      4.37309         0.008627      0.002392      0.016477
      0.02201      9.43186      4.41134        -0.001354     -0.005912     -0.005006
      3.55899      1.91368      4.12137         0.004989     -0.010807      0.025768
      3.79125      5.69357      4.36524        -0.016034      0.005914      0.004037
      3.78962      9.40383      4.36044        -0.012920     -0.002149     -0.001614
      7.52547      1.91500      4.42699        -0.043820      0.003537      0.008579
      7.56073      5.65785      4.36842        -0.013458      0.005870     -0.008412
      7.55812      9.43337      4.36236         0.023244      0.011530      0.002332
      1.35415      1.38361      2.44049         0.100727      0.093624      0.035256
      1.90755      5.66522      2.81426         0.013197     -0.008705     -0.010232
      1.88812      9.48317      2.81045        -0.012002      0.003552      0.005392
      5.73362      1.89946      2.78261        -0.036294     -0.008755      0.005223
      5.67339      5.64980      2.78937        -0.008119      0.010192      0.001859
      5.67239      9.46919      2.78994         0.007972     -0.008393      0.002085
      9.44000      1.84105      2.87623        -0.001498     -0.001458     -0.016705
      9.45469      5.64359      2.79829        -0.001828     -0.003340      0.012763
      9.47330      9.51594      2.80355        -0.005575     -0.016925     -0.013513
      1.94943     -0.01010      5.23141         0.008165      0.034594     -0.019133
      1.95403      3.82925      5.26549        -0.005338     -0.008234      0.025905
      1.89707      7.55532      5.21203        -0.002106      0.007997     -0.005206
      5.60298      0.01646      5.16825         0.005178      0.010672      0.012340
      5.59789      3.78426      5.18252         0.006573     -0.020403      0.006175
      5.67275      7.55328      5.19172         0.002692      0.019067      0.009689
      9.43539      0.02143      5.17033         0.005057      0.002289     -0.027457
      9.43492      3.78624      5.19556         0.005492      0.009796     -0.001089
      9.45743      7.55456      5.18145        -0.006415     -0.005731      0.012957
      1.95112      1.89845      6.87143        -0.009307      0.036972     -0.007062
      1.88649      5.70720      6.81158        -0.000944     -0.007614      0.010701
      1.92396      9.42278      6.77960         0.012098     -0.001722      0.021757
      5.64409      1.90317      6.74472        -0.004906      0.014238     -0.000277
      5.69120      5.67178      6.75793        -0.012157     -0.016509      0.009152
      5.68795      9.43978      6.74867        -0.004801     -0.002404      0.004506
      9.43388      1.90095      6.80052        -0.010366      0.015548      0.008752
      9.44152      5.68159      6.76298         0.002278     -0.007975     -0.019548
      9.40403      9.44087      6.74127        -0.005371     -0.006370     -0.006260
      1.90665     -0.04381      9.12989         0.015484      0.004172     -0.009982
      1.87929      3.79625      9.18958        -0.010948     -0.003471     -0.017451
      1.89457      7.62702      9.18391        -0.013754     -0.009155      0.013951
      5.66513      0.01928      9.14228         0.008529     -0.005449      0.001367
      5.66845      3.78204      9.17521        -0.000744     -0.000749     -0.005664
      5.67872      7.56564      9.16812        -0.013570     -0.015229     -0.033833
      9.39127     11.27684      9.09221        -0.011612      0.003741      0.003512
      9.43147      3.80043      9.15960         0.011214     -0.004818      0.007787
      9.44663      7.62867      9.17405         0.022347      0.000051      0.004729
     -0.00086     11.26247      7.48818         0.011590      0.027693      0.023395
     -0.00133      3.80002      7.55426         0.014522     -0.002382     -0.000343
      0.00500      7.57554      7.61202         0.005052      0.003591     -0.002414
      3.79625     11.29697      7.57576         0.004908     -0.001034     -0.022292
      3.78305      3.82158      7.61723        -0.017601      0.002628     -0.020996
      3.79422      7.54226      7.60735        -0.016873     -0.000191     -0.007789
      7.51418      0.02358      7.54315        -0.009081     -0.000987      0.005183
      7.53838      3.78109      7.59451         0.008007      0.000737     -0.004281
      7.56160      7.54040      7.60041        -0.022661      0.003222     -0.002198
 -----------------------------------------------------------------------------------
    total drift:                               -0.041058     -0.031206     -0.103211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.27948615 eV

  energy  without entropy=    -1176.27948615  energy(sigma->0) =    -1176.27948615
 
 d Force = 0.8164545E-03[-0.852E-04, 0.172E-02]  d Energy = 0.7845177E-03 0.319E-04
 d Force =-0.8376882E+00[-0.850E+00,-0.825E+00]  d Ewald  =-0.8376920E+00 0.381E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8010: real time    2.8020


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0380: real time    0.0492
    FEWALD:  cpu time    0.0056: real time    0.0056

 real space projection operators:
  total allocation   :      26265.03 KBytes
  max/ min on nodes  :       2201.09       2179.89

    ORTHCH:  cpu time    0.3432: real time    0.3437
     LOOP+:  cpu time  485.7177: real time  491.3969


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3181
    SETDIJ:  cpu time    2.4273: real time    2.4396
     EDDAV:  cpu time   57.7887: real time   58.3502
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1169: real time    0.1186
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   60.6533: real time   61.2293

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3880616E-02  (-0.2244522E-01)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9824241 magnetization       0.0003360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.19178200
  -Hartree energ DENC   =    -26081.79225959
  -exchange      EXHF   =      2658.01345384
  -V(xc)+E(xc)   XCENC  =      3214.40899651
  PAW double counting   =    104460.78565091  -103500.43843676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87835257
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27560678 eV

  energy without entropy =    -1176.27560678  energy(sigma->0) =    -1176.27560678
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3193
    SETDIJ:  cpu time    2.4419: real time    2.4436
     EDDAV:  cpu time   58.6591: real time   59.4154
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5450: real time   62.3035

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.4372872E-02  (-0.2217948E-02)
 number of electron     851.9999983 magnetization       0.0000000
 augmentation part      163.9821178 magnetization       0.0003295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.19178200
  -Hartree energ DENC   =    -26081.75700655
  -exchange      EXHF   =      2658.00153296
  -V(xc)+E(xc)   XCENC  =      3214.40630435
  PAW double counting   =    104460.61982662  -103500.27275297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90322495
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27997965 eV

  energy without entropy =    -1176.27997965  energy(sigma->0) =    -1176.27997965
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    0.3207
    SETDIJ:  cpu time    2.4333: real time    2.4374
     EDDAV:  cpu time   57.8712: real time   58.2808
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1232
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7493: real time   61.1644

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.3020203E-03  (-0.2029277E-03)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9818092 magnetization       0.0003254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.19178200
  -Hartree energ DENC   =    -26081.75302420
  -exchange      EXHF   =      2658.00303471
  -V(xc)+E(xc)   XCENC  =      3214.40521866
  PAW double counting   =    104460.61006475  -103500.25967783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.91123864
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28028167 eV

  energy without entropy =    -1176.28028167  energy(sigma->0) =    -1176.28028167
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3239: real time    0.3243
    SETDIJ:  cpu time    2.4568: real time    2.4758
     EDDAV:  cpu time   57.8008: real time   58.4076
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1202
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.7041: real time   61.3301

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.1238778E-04  (-0.1179462E-04)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9818034 magnetization       0.0003214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.19178200
  -Hartree energ DENC   =    -26081.76266413
  -exchange      EXHF   =      2658.00508112
  -V(xc)+E(xc)   XCENC  =      3214.40528793
  PAW double counting   =    104460.63608128  -103500.28045965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90893671
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28026928 eV

  energy without entropy =    -1176.28026928  energy(sigma->0) =    -1176.28026928
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3223
    SETDIJ:  cpu time    2.4162: real time    2.4405
     EDDAV:  cpu time   56.1740: real time   56.9159
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.9118: real time   59.6796

 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.3668320E-05  (-0.2230966E-05)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9818034 magnetization       0.0003214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.19178200
  -Hartree energ DENC   =    -26081.77050940
  -exchange      EXHF   =      2658.00572726
  -V(xc)+E(xc)   XCENC  =      3214.40553695
  PAW double counting   =    104460.64694980  -103500.28823159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90507950
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28026562 eV

  energy without entropy =    -1176.28026562  energy(sigma->0) =    -1176.28026562
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0858       2 -72.0765       3 -72.0800       4 -72.4822       5 -72.5188
       6 -72.0967       7 -72.4328       8 -72.4821       9 -72.0321      10 -72.0432
      11 -72.4240      12 -72.4897      13 -72.4273      14 -72.4969      15 -72.4536
      16 -72.4064      17 -72.4533      18 -72.4680      19 -72.3606      20 -72.4725
      21 -72.4741      22 -72.4653      23 -72.5180      24 -72.3565      25 -72.3719
      26 -72.4632      27 -72.0217      28 -72.4549      29 -72.4945      30 -72.4172
      31 -72.4518      32 -72.4988      33 -72.0495      34 -72.3985      35 -72.4303
      36 -63.8484      37 -64.0995      38 -64.1338      39 -64.1334      40 -64.1653
      41 -64.1779      42 -64.0808      43 -64.1054      44 -64.1078      45 -68.9248
      46 -63.8986      47 -64.6511      48 -64.2012      49 -64.1454      50 -64.1742
      51 -64.1329      52 -64.0973      53 -64.1175      54 -63.8675      55 -64.0775
      56 -64.1383      57 -64.1445      58 -64.1203      59 -64.1845      60 -64.1238
      61 -64.0973      62 -64.1733      63 -68.9260      64 -64.1297      65 -64.1972
      66 -64.6674      67 -64.1245      68 -64.1755      69 -63.8974      70 -64.0872
      71 -64.1570      72 -64.2036      73 -64.1458      74 -64.1371      75 -64.1800
      76 -64.1542      77 -64.1509      78 -64.1180      79 -64.0262      80 -64.0684
      81 -64.4284      82 -64.2561      83 -64.3155      84 -64.2025      85 -64.1633
      86 -64.1947      87 -63.9696      88 -64.0547      89 -64.0942      90 -64.1922
      91 -64.1142      92 -64.1782      93 -64.1282      94 -64.0886      95 -64.1494
      96 -64.1488      97 -64.0223      98 -64.1459      99 -64.4291     100 -63.9806
     101 -64.1995     102 -64.3207     103 -64.0983     104 -64.1856     105 -64.2488
     106 -64.0602     107 -64.1687
 
 
 
 E-fermi :   2.3980     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3980073143

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4905      1.00000
      2     -58.4801      1.00000
      3     -58.4670      1.00000
      4     -58.4657      1.00000
      5     -58.4592      1.00000
      6     -58.4569      1.00000
      7     -58.4460      1.00000
      8     -58.4446      1.00000
      9     -58.4436      1.00000
     10     -58.4398      1.00000
     11     -58.4368      1.00000
     12     -58.4305      1.00000
     13     -58.4287      1.00000
     14     -58.4141      1.00000
     15     -58.4136      1.00000
     16     -58.4119      1.00000
     17     -58.4093      1.00000
     18     -58.4018      1.00000
     19     -58.3993      1.00000
     20     -58.3929      1.00000
     21     -58.3915      1.00000
     22     -58.3903      1.00000
     23     -58.3653      1.00000
     24     -58.3585      1.00000
     25     -58.3372      1.00000
     26     -58.3336      1.00000
     27     -58.3253      1.00000
     28     -58.1286      1.00000
     29     -58.1261      1.00000
     30     -58.0955      1.00000
     31     -58.0865      1.00000
     32     -58.0689      1.00000
     33     -58.0613      1.00000
     34     -58.0334      1.00000
     35     -58.0249      1.00000
     36     -33.3137      1.00000
     37     -33.2905      1.00000
     38     -33.2795      1.00000
     39     -33.2602      1.00000
     40     -33.2587      1.00000
     41     -33.2568      1.00000
     42     -33.2344      1.00000
     43     -33.2301      1.00000
     44     -33.2108      1.00000
     45     -33.2096      1.00000
     46     -33.2052      1.00000
     47     -33.2045      1.00000
     48     -33.1998      1.00000
     49     -33.1925      1.00000
     50     -33.1844      1.00000
     51     -33.1712      1.00000
     52     -33.1637      1.00000
     53     -33.1604      1.00000
     54     -33.1498      1.00000
     55     -33.1401      1.00000
     56     -33.1325      1.00000
     57     -33.1228      1.00000
     58     -33.1185      1.00000
     59     -33.1155      1.00000
     60     -33.1128      1.00000
     61     -33.1085      1.00000
     62     -33.0991      1.00000
     63     -33.0922      1.00000
     64     -33.0904      1.00000
     65     -33.0872      1.00000
     66     -33.0831      1.00000
     67     -33.0736      1.00000
     68     -33.0690      1.00000
     69     -33.0688      1.00000
     70     -33.0651      1.00000
     71     -33.0635      1.00000
     72     -33.0537      1.00000
     73     -33.0513      1.00000
     74     -33.0490      1.00000
     75     -33.0444      1.00000
     76     -33.0402      1.00000
     77     -33.0374      1.00000
     78     -33.0330      1.00000
     79     -33.0293      1.00000
     80     -33.0270      1.00000
     81     -33.0232      1.00000
     82     -33.0221      1.00000
     83     -33.0143      1.00000
     84     -33.0100      1.00000
     85     -33.0073      1.00000
     86     -32.9988      1.00000
     87     -32.9975      1.00000
     88     -32.9920      1.00000
     89     -32.9913      1.00000
     90     -32.9860      1.00000
     91     -32.9774      1.00000
     92     -32.9699      1.00000
     93     -32.9655      1.00000
     94     -32.9591      1.00000
     95     -32.9572      1.00000
     96     -32.9481      1.00000
     97     -32.9464      1.00000
     98     -32.9435      1.00000
     99     -32.9418      1.00000
    100     -32.9353      1.00000
    101     -32.9303      1.00000
    102     -32.9222      1.00000
    103     -32.9186      1.00000
    104     -32.9159      1.00000
    105     -32.9128      1.00000
    106     -32.9055      1.00000
    107     -32.9031      1.00000
    108     -32.8986      1.00000
    109     -32.8883      1.00000
    110     -32.8871      1.00000
    111     -32.8845      1.00000
    112     -32.8808      1.00000
    113     -32.8776      1.00000
    114     -32.8686      1.00000
    115     -32.8629      1.00000
    116     -32.8570      1.00000
    117     -32.8553      1.00000
    118     -32.8487      1.00000
    119     -32.8430      1.00000
    120     -32.8161      1.00000
    121     -32.7913      1.00000
    122     -32.7736      1.00000
    123     -32.7694      1.00000
    124     -32.7643      1.00000
    125     -32.7168      1.00000
    126     -32.7116      1.00000
    127     -32.6985      1.00000
    128     -32.6932      1.00000
    129     -32.6891      1.00000
    130     -32.6846      1.00000
    131     -32.6790      1.00000
    132     -32.6743      1.00000
    133     -32.6706      1.00000
    134     -32.6633      1.00000
    135     -32.6378      1.00000
    136     -32.6285      1.00000
    137     -32.6143      1.00000
    138     -32.5995      1.00000
    139     -32.5704      1.00000
    140     -32.5608      1.00000
    141     -26.5671      1.00000
    142     -17.1684      1.00000
    143     -16.8099      1.00000
    144     -16.7992      1.00000
    145     -16.7687      1.00000
    146     -16.7022      1.00000
    147     -16.5835      1.00000
    148     -16.5741      1.00000
    149     -16.5215      1.00000
    150     -16.4990      1.00000
    151     -16.4640      1.00000
    152     -16.4249      1.00000
    153     -16.2802      1.00000
    154     -16.2373      1.00000
    155     -16.2213      1.00000
    156     -16.1224      1.00000
    157     -16.0994      1.00000
    158     -16.0490      1.00000
    159     -15.9814      1.00000
    160     -15.9694      1.00000
    161     -15.9631      1.00000
    162     -15.9553      1.00000
    163     -15.9534      1.00000
    164     -15.9438      1.00000
    165     -15.9103      1.00000
    166     -15.9079      1.00000
    167     -15.8979      1.00000
    168     -15.8834      1.00000
    169     -15.8740      1.00000
    170     -15.8639      1.00000
    171     -15.8592      1.00000
    172     -15.8459      1.00000
    173     -15.8394      1.00000
    174     -15.8301      1.00000
    175     -15.8113      1.00000
    176     -15.8053      1.00000
    177     -15.7795      1.00000
    178     -15.7519      1.00000
    179     -15.6975      1.00000
    180     -15.6689      1.00000
    181     -15.6608      1.00000
    182     -15.6477      1.00000
    183     -15.6403      1.00000
    184     -15.6323      1.00000
    185     -15.6296      1.00000
    186     -15.6052      1.00000
    187     -15.5789      1.00000
    188     -15.5629      1.00000
    189     -15.5551      1.00000
    190     -15.5427      1.00000
    191     -15.5302      1.00000
    192     -15.5287      1.00000
    193     -15.5170      1.00000
    194     -15.4994      1.00000
    195     -15.4834      1.00000
    196     -15.4773      1.00000
    197     -15.4632      1.00000
    198     -15.4578      1.00000
    199     -15.4460      1.00000
    200     -15.4385      1.00000
    201     -15.4294      1.00000
    202     -15.4095      1.00000
    203     -15.4008      1.00000
    204     -15.3709      1.00000
    205     -15.3474      1.00000
    206     -15.3320      1.00000
    207     -15.3023      1.00000
    208     -15.1672      1.00000
    209     -15.0999      1.00000
    210     -15.0709      1.00000
    211     -15.0453      1.00000
    212     -13.3014      1.00000
    213      -6.4668      1.00000
    214      -6.1066      1.00000
    215      -4.3065      1.00000
    216      -3.0500      1.00000
    217      -3.0188      1.00000
    218      -3.0137      1.00000
    219      -2.9847      1.00000
    220      -2.9778      1.00000
    221      -2.9686      1.00000
    222      -2.9666      1.00000
    223      -2.9582      1.00000
    224      -2.9241      1.00000
    225      -2.9029      1.00000
    226      -2.8992      1.00000
    227      -2.8867      1.00000
    228      -2.8476      1.00000
    229      -2.8470      1.00000
    230      -2.8412      1.00000
    231      -2.7998      1.00000
    232      -2.7707      1.00000
    233      -2.7465      1.00000
    234      -2.7314      1.00000
    235      -2.6381      1.00000
    236      -2.5089      1.00000
    237      -2.4990      1.00000
    238      -2.4274      1.00000
    239      -2.3734      1.00000
    240      -2.3700      1.00000
    241      -2.3245      1.00000
    242      -2.3195      1.00000
    243      -2.2632      1.00000
    244      -2.1716      1.00000
    245      -2.1494      1.00000
    246      -2.1352      1.00000
    247      -2.0922      1.00000
    248      -1.9858      1.00000
    249      -1.9816      1.00000
    250      -1.9793      1.00000
    251      -1.9340      1.00000
    252      -1.9292      1.00000
    253      -1.9218      1.00000
    254      -1.9130      1.00000
    255      -1.9088      1.00000
    256      -1.9044      1.00000
    257      -1.8882      1.00000
    258      -1.8827      1.00000
    259      -1.8671      1.00000
    260      -1.8578      1.00000
    261      -1.8312      1.00000
    262      -1.8117      1.00000
    263      -1.7811      1.00000
    264      -1.7796      1.00000
    265      -1.7613      1.00000
    266      -1.7421      1.00000
    267      -1.7199      1.00000
    268      -1.7121      1.00000
    269      -1.7012      1.00000
    270      -1.6626      1.00000
    271      -1.6516      1.00000
    272      -1.6423      1.00000
    273      -1.6394      1.00000
    274      -1.6081      1.00000
    275      -1.5946      1.00000
    276      -1.5755      1.00000
    277      -1.5627      1.00000
    278      -1.4588      1.00000
    279      -1.4380      1.00000
    280      -1.4227      1.00000
    281      -1.4100      1.00000
    282      -1.3628      1.00000
    283      -1.3539      1.00000
    284      -1.3214      1.00000
    285      -1.2977      1.00000
    286      -1.2916      1.00000
    287      -1.2639      1.00000
    288      -1.2574      1.00000
    289      -1.2346      1.00000
    290      -1.2255      1.00000
    291      -1.2161      1.00000
    292      -1.2092      1.00000
    293      -1.1853      1.00000
    294      -1.1727      1.00000
    295      -1.1571      1.00000
    296      -1.1478      1.00000
    297      -1.1282      1.00000
    298      -1.1234      1.00000
    299      -1.1096      1.00000
    300      -1.0990      1.00000
    301      -1.0846      1.00000
    302      -1.0759      1.00000
    303      -1.0610      1.00000
    304      -1.0508      1.00000
    305      -1.0374      1.00000
    306      -1.0219      1.00000
    307      -1.0165      1.00000
    308      -0.9926      1.00000
    309      -0.9730      1.00000
    310      -0.9574      1.00000
    311      -0.9529      1.00000
    312      -0.9480      1.00000
    313      -0.9459      1.00000
    314      -0.9124      1.00000
    315      -0.9027      1.00000
    316      -0.8969      1.00000
    317      -0.8405      1.00000
    318      -0.8177      1.00000
    319      -0.7988      1.00000
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    565      10.1626      0.00000
    566      10.1988      0.00000
    567      10.2157      0.00000
    568      10.2288      0.00000
 Fermi energy:         2.3980073143

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4906      1.00000
      2     -58.4801      1.00000
      3     -58.4671      1.00000
      4     -58.4657      1.00000
      5     -58.4591      1.00000
      6     -58.4569      1.00000
      7     -58.4460      1.00000
      8     -58.4446      1.00000
      9     -58.4436      1.00000
     10     -58.4398      1.00000
     11     -58.4368      1.00000
     12     -58.4305      1.00000
     13     -58.4287      1.00000
     14     -58.4141      1.00000
     15     -58.4136      1.00000
     16     -58.4119      1.00000
     17     -58.4093      1.00000
     18     -58.4023      1.00000
     19     -58.3988      1.00000
     20     -58.3929      1.00000
     21     -58.3915      1.00000
     22     -58.3903      1.00000
     23     -58.3653      1.00000
     24     -58.3585      1.00000
     25     -58.3373      1.00000
     26     -58.3335      1.00000
     27     -58.3253      1.00000
     28     -58.1294      1.00000
     29     -58.1254      1.00000
     30     -58.0968      1.00000
     31     -58.0850      1.00000
     32     -58.0702      1.00000
     33     -58.0600      1.00000
     34     -58.0313      1.00000
     35     -58.0272      1.00000
     36     -33.3137      1.00000
     37     -33.2905      1.00000
     38     -33.2795      1.00000
     39     -33.2602      1.00000
     40     -33.2587      1.00000
     41     -33.2568      1.00000
     42     -33.2344      1.00000
     43     -33.2301      1.00000
     44     -33.2108      1.00000
     45     -33.2096      1.00000
     46     -33.2052      1.00000
     47     -33.2045      1.00000
     48     -33.1998      1.00000
     49     -33.1925      1.00000
     50     -33.1844      1.00000
     51     -33.1712      1.00000
     52     -33.1637      1.00000
     53     -33.1604      1.00000
     54     -33.1498      1.00000
     55     -33.1401      1.00000
     56     -33.1326      1.00000
     57     -33.1228      1.00000
     58     -33.1185      1.00000
     59     -33.1155      1.00000
     60     -33.1128      1.00000
     61     -33.1085      1.00000
     62     -33.0991      1.00000
     63     -33.0922      1.00000
     64     -33.0904      1.00000
     65     -33.0872      1.00000
     66     -33.0831      1.00000
     67     -33.0736      1.00000
     68     -33.0690      1.00000
     69     -33.0688      1.00000
     70     -33.0651      1.00000
     71     -33.0635      1.00000
     72     -33.0538      1.00000
     73     -33.0513      1.00000
     74     -33.0490      1.00000
     75     -33.0444      1.00000
     76     -33.0402      1.00000
     77     -33.0374      1.00000
     78     -33.0330      1.00000
     79     -33.0293      1.00000
     80     -33.0270      1.00000
     81     -33.0232      1.00000
     82     -33.0221      1.00000
     83     -33.0143      1.00000
     84     -33.0100      1.00000
     85     -33.0073      1.00000
     86     -32.9988      1.00000
     87     -32.9975      1.00000
     88     -32.9920      1.00000
     89     -32.9913      1.00000
     90     -32.9860      1.00000
     91     -32.9774      1.00000
     92     -32.9699      1.00000
     93     -32.9656      1.00000
     94     -32.9591      1.00000
     95     -32.9572      1.00000
     96     -32.9481      1.00000
     97     -32.9464      1.00000
     98     -32.9436      1.00000
     99     -32.9418      1.00000
    100     -32.9353      1.00000
    101     -32.9303      1.00000
    102     -32.9222      1.00000
    103     -32.9186      1.00000
    104     -32.9158      1.00000
    105     -32.9128      1.00000
    106     -32.9055      1.00000
    107     -32.9031      1.00000
    108     -32.8986      1.00000
    109     -32.8885      1.00000
    110     -32.8870      1.00000
    111     -32.8845      1.00000
    112     -32.8807      1.00000
    113     -32.8776      1.00000
    114     -32.8690      1.00000
    115     -32.8624      1.00000
    116     -32.8570      1.00000
    117     -32.8553      1.00000
    118     -32.8487      1.00000
    119     -32.8429      1.00000
    120     -32.8161      1.00000
    121     -32.7916      1.00000
    122     -32.7736      1.00000
    123     -32.7692      1.00000
    124     -32.7644      1.00000
    125     -32.7164      1.00000
    126     -32.7121      1.00000
    127     -32.6991      1.00000
    128     -32.6935      1.00000
    129     -32.6885      1.00000
    130     -32.6848      1.00000
    131     -32.6789      1.00000
    132     -32.6745      1.00000
    133     -32.6702      1.00000
    134     -32.6632      1.00000
    135     -32.6367      1.00000
    136     -32.6297      1.00000
    137     -32.6140      1.00000
    138     -32.6000      1.00000
    139     -32.5696      1.00000
    140     -32.5616      1.00000
    141     -26.5669      1.00000
    142     -17.1683      1.00000
    143     -16.8098      1.00000
    144     -16.7991      1.00000
    145     -16.7687      1.00000
    146     -16.7021      1.00000
    147     -16.5833      1.00000
    148     -16.5740      1.00000
    149     -16.5215      1.00000
    150     -16.4990      1.00000
    151     -16.4640      1.00000
    152     -16.4247      1.00000
    153     -16.2800      1.00000
    154     -16.2372      1.00000
    155     -16.2214      1.00000
    156     -16.1225      1.00000
    157     -16.0994      1.00000
    158     -16.0490      1.00000
    159     -15.9811      1.00000
    160     -15.9696      1.00000
    161     -15.9633      1.00000
    162     -15.9543      1.00000
    163     -15.9538      1.00000
    164     -15.9438      1.00000
    165     -15.9103      1.00000
    166     -15.9078      1.00000
    167     -15.8980      1.00000
    168     -15.8829      1.00000
    169     -15.8743      1.00000
    170     -15.8639      1.00000
    171     -15.8593      1.00000
    172     -15.8463      1.00000
    173     -15.8392      1.00000
    174     -15.8302      1.00000
    175     -15.8114      1.00000
    176     -15.8051      1.00000
    177     -15.7793      1.00000
    178     -15.7519      1.00000
    179     -15.6977      1.00000
    180     -15.6688      1.00000
    181     -15.6606      1.00000
    182     -15.6475      1.00000
    183     -15.6402      1.00000
    184     -15.6321      1.00000
    185     -15.6297      1.00000
    186     -15.6052      1.00000
    187     -15.5789      1.00000
    188     -15.5624      1.00000
    189     -15.5549      1.00000
    190     -15.5430      1.00000
    191     -15.5301      1.00000
    192     -15.5289      1.00000
    193     -15.5170      1.00000
    194     -15.4993      1.00000
    195     -15.4834      1.00000
    196     -15.4770      1.00000
    197     -15.4632      1.00000
    198     -15.4577      1.00000
    199     -15.4462      1.00000
    200     -15.4385      1.00000
    201     -15.4292      1.00000
    202     -15.4102      1.00000
    203     -15.4008      1.00000
    204     -15.3708      1.00000
    205     -15.3471      1.00000
    206     -15.3322      1.00000
    207     -15.3023      1.00000
    208     -15.1678      1.00000
    209     -15.1052      1.00000
    210     -15.0675      1.00000
    211     -15.0429      1.00000
    212     -13.3011      1.00000
    213      -6.4752      1.00000
    214      -6.1081      1.00000
    215      -4.2951      1.00000
    216      -3.0501      1.00000
    217      -3.0186      1.00000
    218      -3.0138      1.00000
    219      -2.9851      1.00000
    220      -2.9778      1.00000
    221      -2.9683      1.00000
    222      -2.9670      1.00000
    223      -2.9582      1.00000
    224      -2.9243      1.00000
    225      -2.9029      1.00000
    226      -2.8992      1.00000
    227      -2.8867      1.00000
    228      -2.8475      1.00000
    229      -2.8468      1.00000
    230      -2.8413      1.00000
    231      -2.7998      1.00000
    232      -2.7707      1.00000
    233      -2.7467      1.00000
    234      -2.7313      1.00000
    235      -2.6381      1.00000
    236      -2.5096      1.00000
    237      -2.4985      1.00000
    238      -2.4273      1.00000
    239      -2.3738      1.00000
    240      -2.3694      1.00000
    241      -2.3243      1.00000
    242      -2.3195      1.00000
    243      -2.2627      1.00000
    244      -2.1720      1.00000
    245      -2.1494      1.00000
    246      -2.1345      1.00000
    247      -2.0925      1.00000
    248      -1.9853      1.00000
    249      -1.9816      1.00000
    250      -1.9789      1.00000
    251      -1.9338      1.00000
    252      -1.9290      1.00000
    253      -1.9218      1.00000
    254      -1.9133      1.00000
    255      -1.9069      1.00000
    256      -1.9050      1.00000
    257      -1.8883      1.00000
    258      -1.8827      1.00000
    259      -1.8671      1.00000
    260      -1.8577      1.00000
    261      -1.8312      1.00000
    262      -1.8115      1.00000
    263      -1.7813      1.00000
    264      -1.7793      1.00000
    265      -1.7613      1.00000
    266      -1.7419      1.00000
    267      -1.7199      1.00000
    268      -1.7120      1.00000
    269      -1.7014      1.00000
    270      -1.6632      1.00000
    271      -1.6515      1.00000
    272      -1.6419      1.00000
    273      -1.6389      1.00000
    274      -1.6081      1.00000
    275      -1.5945      1.00000
    276      -1.5748      1.00000
    277      -1.5640      1.00000
    278      -1.4591      1.00000
    279      -1.4376      1.00000
    280      -1.4231      1.00000
    281      -1.4098      1.00000
    282      -1.3625      1.00000
    283      -1.3544      1.00000
    284      -1.3216      1.00000
    285      -1.2976      1.00000
    286      -1.2913      1.00000
    287      -1.2639      1.00000
    288      -1.2574      1.00000
    289      -1.2343      1.00000
    290      -1.2265      1.00000
    291      -1.2156      1.00000
    292      -1.2097      1.00000
    293      -1.1854      1.00000
    294      -1.1726      1.00000
    295      -1.1570      1.00000
    296      -1.1482      1.00000
    297      -1.1273      1.00000
    298      -1.1245      1.00000
    299      -1.1092      1.00000
    300      -1.0993      1.00000
    301      -1.0846      1.00000
    302      -1.0756      1.00000
    303      -1.0605      1.00000
    304      -1.0513      1.00000
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    308      -0.9926      1.00000
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    310      -0.9574      1.00000
    311      -0.9540      1.00000
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    345       0.0607      1.00000
    346       0.0711      1.00000
    347       0.1146      1.00000
    348       0.1418      1.00000
    349       0.1696      1.00000
    350       0.2868      1.00000
    351       0.3372      1.00000
    352       0.3547      1.00000
    353       0.3818      1.00000
    354       0.4018      1.00000
    355       0.4131      1.00000
    356       0.4464      1.00000
    357       0.4656      1.00000
    358       0.4898      1.00000
    359       0.4925      1.00000
    360       0.5354      1.00000
    361       0.5519      1.00000
    362       0.5611      1.00000
    363       0.5932      1.00000
    364       0.6284      1.00000
    365       0.6468      1.00000
    366       0.6660      1.00000
    367       0.6877      1.00000
    368       0.7182      1.00000
    369       0.7235      1.00000
    370       0.7473      1.00000
    371       0.7826      1.00000
    372       0.8009      1.00000
    373       0.8274      1.00000
    374       0.8448      1.00000
    375       0.9288      1.00000
    376       0.9374      1.00000
    377       0.9824      1.00000
    378       1.0336      1.00000
    379       1.0668      1.00000
    380       1.0760      1.00000
    381       1.0872      1.00000
    382       1.1301      1.00000
    383       1.1621      1.00000
    384       1.1830      1.00000
    385       1.1926      1.00000
    386       1.2187      1.00000
    387       1.2457      1.00000
    388       1.2628      1.00000
    389       1.2961      1.00000
    390       1.2980      1.00000
    391       1.3135      1.00000
    392       1.3226      1.00000
    393       1.3656      1.00000
    394       1.3715      1.00000
    395       1.3720      1.00000
    396       1.3919      1.00000
    397       1.3952      1.00000
    398       1.4005      1.00000
    399       1.4162      1.00000
    400       1.4219      1.00000
    401       1.4399      1.00000
    402       1.4460      1.00000
    403       1.4512      1.00000
    404       1.4864      1.00000
    405       1.5086      1.00000
    406       1.5457      1.00000
    407       1.5640      1.00000
    408       1.5912      1.00000
    409       1.6220      1.00000
    410       1.6469      1.00000
    411       1.6638      1.00000
    412       1.6777      1.00000
    413       1.7778      1.00000
    414       1.8629      1.00000
    415       1.9035      1.00000
    416       1.9430      1.00000
    417       1.9585      1.00000
    418       1.9744      1.00000
    419       1.9833      1.00000
    420       1.9886      1.00000
    421       2.0070      1.00000
    422       2.0267      1.00000
    423       2.0844      1.00000
    424       2.1321      1.00000
    425       2.1403      1.00000
    426       2.1601      1.00000
    427       5.0220      0.00000
    428       6.0211      0.00000
    429       6.3601      0.00000
    430       6.4584      0.00000
    431       6.7493      0.00000
    432       6.8921      0.00000
    433       6.9069      0.00000
    434       6.9253      0.00000
    435       6.9492      0.00000
    436       6.9577      0.00000
    437       6.9670      0.00000
    438       6.9775      0.00000
    439       6.9932      0.00000
    440       7.0575      0.00000
    441       7.0892      0.00000
    442       7.0944      0.00000
    443       7.0985      0.00000
    444       7.1114      0.00000
    445       7.1160      0.00000
    446       7.1314      0.00000
    447       7.1382      0.00000
    448       7.1522      0.00000
    449       7.1561      0.00000
    450       7.1751      0.00000
    451       7.1894      0.00000
    452       7.2008      0.00000
    453       7.2085      0.00000
    454       7.2265      0.00000
    455       7.2606      0.00000
    456       7.2669      0.00000
    457       7.2717      0.00000
    458       7.2757      0.00000
    459       7.2902      0.00000
    460       7.3064      0.00000
    461       7.3242      0.00000
    462       7.3518      0.00000
    463       7.3602      0.00000
    464       7.3889      0.00000
    465       7.3993      0.00000
    466       7.4234      0.00000
    467       7.4342      0.00000
    468       7.4409      0.00000
    469       7.4649      0.00000
    470       7.4699      0.00000
    471       7.4887      0.00000
    472       7.5083      0.00000
    473       7.5117      0.00000
    474       7.5407      0.00000
    475       7.5558      0.00000
    476       7.5618      0.00000
    477       7.5759      0.00000
    478       7.5958      0.00000
    479       7.6049      0.00000
    480       7.6101      0.00000
    481       7.6244      0.00000
    482       7.6288      0.00000
    483       7.6654      0.00000
    484       7.6743      0.00000
    485       7.6908      0.00000
    486       7.7196      0.00000
    487       7.7377      0.00000
    488       7.7636      0.00000
    489       7.7805      0.00000
    490       7.8679      0.00000
    491       7.8754      0.00000
    492       7.8791      0.00000
    493       7.8848      0.00000
    494       7.9096      0.00000
    495       7.9188      0.00000
    496       7.9507      0.00000
    497       7.9627      0.00000
    498       7.9688      0.00000
    499       7.9802      0.00000
    500       7.9931      0.00000
    501       8.0200      0.00000
    502       8.0419      0.00000
    503       8.0557      0.00000
    504       8.1054      0.00000
    505       8.1692      0.00000
    506       8.2440      0.00000
    507       8.2826      0.00000
    508       8.2856      0.00000
    509       8.3011      0.00000
    510       8.3435      0.00000
    511       8.3448      0.00000
    512       8.3782      0.00000
    513       8.3827      0.00000
    514       8.3879      0.00000
    515       8.4074      0.00000
    516       8.4267      0.00000
    517       8.4600      0.00000
    518       8.4735      0.00000
    519       8.4819      0.00000
    520       8.5050      0.00000
    521       8.5744      0.00000
    522       8.5959      0.00000
    523       8.5972      0.00000
    524       8.6541      0.00000
    525       8.6589      0.00000
    526       8.7333      0.00000
    527       8.8298      0.00000
    528       8.8465      0.00000
    529       8.8817      0.00000
    530       8.8991      0.00000
    531       8.9489      0.00000
    532       8.9805      0.00000
    533       9.0097      0.00000
    534       9.0263      0.00000
    535       9.0548      0.00000
    536       9.1111      0.00000
    537       9.1535      0.00000
    538       9.1906      0.00000
    539       9.1959      0.00000
    540       9.2226      0.00000
    541       9.2312      0.00000
    542       9.2644      0.00000
    543       9.2735      0.00000
    544       9.3535      0.00000
    545       9.3652      0.00000
    546       9.4968      0.00000
    547       9.5311      0.00000
    548       9.6923      0.00000
    549       9.7122      0.00000
    550       9.7830      0.00000
    551       9.8222      0.00000
    552       9.8259      0.00000
    553       9.8496      0.00000
    554       9.8903      0.00000
    555       9.9033      0.00000
    556       9.9195      0.00000
    557       9.9380      0.00000
    558       9.9667      0.00000
    559       9.9853      0.00000
    560      10.0120      0.00000
    561      10.0629      0.00000
    562      10.0679      0.00000
    563      10.0961      0.00000
    564      10.1463      0.00000
    565      10.1615      0.00000
    566      10.1986      0.00000
    567      10.2156      0.00000
    568      10.2297      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.841 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.001  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.001   0.000  -0.001  -0.001  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.841 -19.130   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.130   7.103   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.506  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.506  -0.030   0.003   6.414   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.397  -0.000
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.000   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.026   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.051  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.040   0.521  -0.293   0.011  -0.316   0.026  -0.325   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.094  -0.004   0.072  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.017  -0.001   0.063  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.027  -0.456   0.213   0.010   0.455  -0.017   0.291  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.036   0.054  -0.005   0.302  -0.006   0.021  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.011  -0.036  -0.007   0.007
 -0.003  -0.040   0.005   0.002   0.020   0.027   0.010   0.046   3.167  -0.061   0.070   0.591   0.181  -1.891   0.035  -0.048
  0.038   0.521  -0.082   0.000   0.002  -0.456  -0.036   0.012  -0.061   4.311  -0.622  -0.045  -1.348   0.035  -2.683   0.389
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.054  -0.010   0.070  -0.622   8.542   0.048   0.526  -0.049   0.385  -5.563
 -0.000   0.011   0.002  -0.001   0.048   0.010  -0.005   0.313   0.591  -0.045   0.048   3.261   0.060  -0.377   0.027  -0.033
 -0.032  -0.316   0.094   0.063  -0.002   0.455   0.302  -0.011   0.181  -1.348   0.526   0.060  10.452  -0.124   0.878  -0.363
  0.003   0.026  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.891   0.035  -0.049  -0.377  -0.124   1.134  -0.022   0.034
 -0.034  -0.325   0.072  -0.002  -0.002   0.291   0.021  -0.007   0.035  -2.683   0.385   0.027   0.878  -0.022   1.697  -0.253
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.048   0.389  -5.563  -0.033  -0.363   0.034  -0.253   3.666
  0.000  -0.008  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.378   0.027  -0.033  -2.072  -0.040   0.244  -0.017   0.023
  0.027   0.200  -0.079  -0.055   0.002  -0.288  -0.208   0.007  -0.124   0.875  -0.365  -0.040  -6.929   0.087  -0.589   0.258
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.697  10.246
    2        2.255   6.326   1.791  10.372
    3        2.255   6.327   1.790  10.372
    4        2.229   6.319   1.615  10.163
    5        2.229   6.319   1.616  10.164
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.251   6.326   1.769  10.347
   10        2.235   6.315   1.674  10.224
   11        2.230   6.302   1.672  10.204
   12        2.230   6.321   1.627  10.178
   13        2.232   6.324   1.623  10.179
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.337   1.658  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.619  10.161
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.649  10.210
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.618  10.160
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.678  10.211
   31        2.230   6.320   1.619  10.169
   32        2.230   6.319   1.619  10.167
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.618   3.345   0.000   4.964
   46        1.596   3.498   0.000   5.094
   47        1.583   3.563   0.000   5.146
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.620   3.339   0.000   4.959
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.564   0.000   5.148
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.121
   76        1.576   3.550   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.577   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.578   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.294  57.817 725.942



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1186: real time    0.1186
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORHF :  cpu time  114.0972: real time  116.1038
    FORNL :  cpu time    0.8976: real time    0.9369
    STRESS:  cpu time    2.4028: real time    2.4416
    FORCOR:  cpu time    0.3420: real time    0.3452
    FORHAR:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21480.52655-21474.68064-14965.50532   212.02953   305.44671   286.78091
  Hartree  7278.98970  7283.16053 11519.63732    89.07966   189.79573   180.53505
  E(xc)   -3311.05802 -3311.04364 -3309.92961     0.37922     0.22460     0.19850
  Local     -81.12758   -90.96184-10783.48509  -277.76079  -486.95677  -459.61678
  n-local -1039.35626 -1039.37157 -1036.43792    -2.57271    -2.31895    -2.20495
  augment  2306.32687  2306.25688  2302.22341    -1.28084     0.19535     0.14500
  Kinetic 15836.55234 15835.71221 15789.88297   -19.26641    -4.56140    -4.06379
  Fock    -2681.52276 -2681.37822 -2681.42110    -0.69060    -0.98043    -0.88220
  -------------------------------------------------------------------------------------
  Total      -2.47902    -3.06306     4.20788    -0.08294     0.84484     0.89173
  in kB      -3.23485    -3.99696     5.49081    -0.10823     1.10242     1.16361
  external pressure =       -0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.121E+02 0.887E+02 -.542E+01   0.121E+02 -.894E+02 0.572E+01   0.891E-01 -.268E+01 -.554E+00   0.389E-02 0.147E-02 -.306E-02
   0.141E+02 -.192E+03 0.158E+02   -.143E+02 0.189E+03 -.173E+02   -.644E-01 -.205E+01 -.157E+01   0.279E-02 0.477E-02 0.119E-02
   0.191E+03 -.153E+02 -.179E+02   -.188E+03 0.154E+02 0.194E+02   0.199E+01 0.472E-01 0.158E+01   -.558E-02 0.223E-03 0.461E-02
   0.313E+02 0.527E+02 0.228E+01   -.314E+02 -.528E+02 -.225E+01   0.410E-01 -.156E-01 0.113E+00   0.215E-02 0.211E-02 -.212E-02
   0.447E+02 -.454E+02 -.687E+00   -.445E+02 0.451E+02 0.649E+00   0.309E+00 -.270E+00 0.250E-01   0.201E-02 0.651E-02 0.167E-02
   -.901E+02 0.942E+01 0.317E+01   0.909E+02 -.944E+01 -.357E+01   0.262E+01 -.569E-01 0.504E+00   -.598E-02 -.820E-02 0.582E-02
   -.174E+02 0.150E+02 0.782E-01   0.177E+02 -.152E+02 -.726E-01   0.305E+00 -.285E+00 0.230E-01   -.646E-03 0.325E-02 -.212E-02
   -.531E+02 -.312E+02 -.902E+00   0.531E+02 0.313E+02 0.831E+00   0.372E-01 0.622E-02 -.588E-01   -.805E-03 0.542E-02 -.626E-04
   0.151E+02 0.849E+01 -.296E+03   -.156E+02 -.774E+01 0.293E+03   -.359E+00 0.152E+01 -.156E+01   -.326E-03 -.451E-02 0.118E-02
   -.164E+01 0.799E+02 -.150E+03   0.149E+01 -.818E+02 0.151E+03   -.100E+00 -.169E+01 0.118E+01   -.667E-03 0.407E-02 -.304E-02
   -.173E+01 -.104E+03 -.430E+02   0.145E+01 0.101E+03 0.420E+02   -.198E+00 -.231E+01 -.159E+00   0.898E-02 0.539E-02 -.106E-02
   0.459E+02 -.309E+02 -.452E+02   -.458E+02 0.309E+02 0.454E+02   -.130E+00 0.117E-01 0.150E+00   -.109E-02 -.512E-02 -.299E-02
   0.425E+02 0.301E+02 -.632E+02   -.427E+02 -.302E+02 0.630E+02   -.380E-01 -.129E+00 -.388E+00   -.597E-02 -.176E-02 0.159E-02
   0.247E+02 0.476E+01 -.182E+02   -.246E+02 -.477E+01 0.182E+02   0.116E+00 -.809E-01 -.744E-02   0.880E-02 0.714E-02 0.436E-02
   -.466E+02 -.215E+02 -.304E+02   0.465E+02 0.215E+02 0.309E+02   -.301E-01 0.183E-01 0.345E+00   0.105E-03 -.386E-03 0.249E-02
   -.209E+02 0.218E+02 -.313E+02   0.211E+02 -.219E+02 0.312E+02   0.538E-01 -.141E+00 -.652E-01   -.368E-02 0.255E-03 0.499E-02
   -.234E+02 0.955E-01 -.115E+02   0.235E+02 -.743E-01 0.115E+02   -.347E-01 -.102E+00 0.102E+00   0.550E-02 0.836E-02 0.600E-02
   0.290E+02 -.299E+02 -.345E+00   -.282E+02 0.291E+02 0.338E+00   0.572E+00 -.567E+00 -.715E-01   -.494E-02 0.762E-04 0.388E-03
   -.126E+01 0.209E+02 0.697E+01   0.674E+00 -.200E+02 -.655E+01   -.951E+00 0.614E+00 0.289E+00   -.320E-02 0.165E-02 0.502E-03
   0.220E+02 -.404E+01 -.425E+01   -.220E+02 0.403E+01 0.424E+01   0.618E-01 -.114E+00 0.115E+00   0.518E-02 0.431E-02 0.253E-02
   0.715E+01 -.230E+02 0.435E+01   -.708E+01 0.230E+02 -.427E+01   0.125E+00 -.541E-01 -.155E+00   -.748E-02 -.321E-03 0.631E-03
   0.325E+01 0.233E+02 0.171E+02   -.334E+01 -.231E+02 -.169E+02   -.127E+00 0.208E+00 0.150E+00   -.494E-02 -.994E-03 0.334E-02
   0.553E+00 0.263E+00 -.454E-01   -.454E+00 -.398E+00 0.412E-01   0.837E-01 -.133E-01 0.147E-01   -.279E-03 0.750E-02 -.528E-03
   -.178E+02 -.717E+00 -.541E+01   0.169E+02 0.130E+01 0.499E+01   -.657E+00 0.816E+00 -.274E+00   -.541E-02 -.526E-03 0.163E-02
   -.266E+01 0.455E+01 0.103E+01   0.288E+01 -.478E+01 -.101E+01   0.108E+00 -.177E+00 0.471E-03   -.337E-02 0.441E-03 0.436E-02
   -.230E+02 -.781E+00 -.161E+02   0.227E+02 0.858E+00 0.159E+02   -.190E+00 0.833E-01 -.150E+00   0.480E-02 0.717E-02 -.720E-03
   -.993E+01 -.146E+02 0.295E+03   0.916E+01 0.151E+02 -.293E+03   -.148E+01 0.317E+00 0.147E+01   -.180E-02 -.642E-02 0.695E-03
   0.215E+02 0.495E+02 0.322E+02   -.215E+02 -.494E+02 -.327E+02   0.472E-01 0.343E-01 -.326E+00   0.463E-02 0.306E-06 -.762E-02
   0.294E+02 -.464E+02 0.473E+02   -.295E+02 0.464E+02 -.475E+02   0.197E-01 0.866E-01 -.128E+00   0.613E-02 -.207E-02 -.176E-02
   0.110E+03 0.809E+00 0.422E+02   -.107E+03 -.573E+00 -.412E+02   0.242E+01 0.199E+00 0.106E+00   -.888E-03 -.516E-02 -.637E-02
   -.443E+00 0.246E+02 0.101E+02   0.468E+00 -.245E+02 -.101E+02   0.127E+00 0.236E-01 -.151E+00   -.420E-02 -.313E-02 -.427E-02
   -.375E+01 -.246E+02 0.179E+02   0.376E+01 0.244E+02 -.178E+02   0.115E+00 -.104E+00 -.113E-01   -.321E-03 -.208E-02 -.332E-02
   -.841E+02 0.124E+01 0.148E+03   0.860E+02 -.108E+01 -.150E+03   0.165E+01 0.685E-01 -.121E+01   -.314E-02 -.583E-02 0.431E-02
   -.223E+02 0.202E+02 0.326E+02   0.224E+02 -.204E+02 -.325E+02   0.269E+00 -.219E+00 0.778E-01   0.283E-02 0.352E-04 -.293E-02
   -.295E+02 -.398E+02 0.626E+02   0.296E+02 0.400E+02 -.623E+02   0.171E+00 0.787E-01 0.373E+00   0.340E-02 0.229E-03 -.609E-03
   0.939E+01 0.850E+01 -.133E+03   -.971E+01 -.760E+01 0.137E+03   0.284E+00 -.799E+00 -.335E+01   -.567E-02 0.686E-03 -.970E-02
   0.105E+01 0.916E+02 0.765E+02   -.120E+01 -.101E+03 -.836E+02   0.138E+00 0.784E+01 0.620E+01   0.169E-02 0.551E-02 -.595E-02
   0.925E+01 -.378E+02 0.671E+02   -.931E+01 0.356E+02 -.753E+02   0.511E-01 0.202E+01 0.721E+01   0.177E-02 0.509E-02 0.279E-02
   0.502E+02 -.450E+01 0.625E+02   -.513E+02 0.452E+01 -.700E+02   0.101E+01 -.953E-02 0.654E+01   -.249E-02 -.358E-02 -.878E-03
   0.108E+02 0.180E+02 0.855E+02   -.105E+02 -.186E+02 -.927E+02   -.296E+00 0.509E+00 0.625E+01   -.144E-02 0.203E-02 0.301E-03
   0.790E+01 -.102E+02 0.883E+02   -.699E+01 0.101E+02 -.957E+02   -.802E+00 0.137E+00 0.644E+01   0.122E-02 0.115E-02 -.702E-03
   -.329E+02 0.425E+01 0.717E+02   0.330E+02 -.426E+01 -.786E+02   -.125E+00 0.130E-01 0.599E+01   0.115E-02 -.408E-02 0.105E-02
   -.109E+02 0.140E+02 0.947E+02   0.110E+02 -.147E+02 -.102E+03   -.740E-01 0.573E+00 0.649E+01   -.204E-02 0.227E-02 0.887E-02
   -.156E+02 -.125E+02 0.924E+02   0.153E+02 0.124E+02 -.100E+03   0.294E+00 0.746E-01 0.663E+01   0.131E-02 0.554E-02 0.542E-02
   0.180E+03 0.786E+02 -.980E+01   -.220E+03 -.115E+03 0.502E+01   0.347E+02 0.321E+02 0.418E+01   0.124E-01 -.178E-02 -.853E-02
   -.259E+02 0.277E+03 -.178E+03   0.266E+02 -.296E+03 0.191E+03   -.650E+00 0.165E+02 -.110E+02   -.191E-03 -.204E-02 -.396E-02
   -.121E+00 0.544E+02 -.748E+02   0.125E+00 -.642E+02 0.799E+02   0.535E-02 0.852E+01 -.442E+01   -.163E-03 0.652E-03 0.151E-03
   0.633E+02 -.306E+02 -.122E+03   -.657E+02 0.299E+02 0.130E+03   0.217E+01 0.606E+00 -.681E+01   -.344E-02 -.726E-03 -.904E-04
   0.858E+02 0.388E+02 -.121E+03   -.891E+02 -.383E+02 0.128E+03   0.290E+01 -.466E+00 -.615E+01   -.867E-02 -.146E-03 0.359E-02
   0.185E+02 0.771E+01 -.101E+03   -.192E+02 -.846E+01 0.108E+03   0.601E+00 0.663E+00 -.646E+01   0.407E-02 0.895E-03 0.195E-02
   -.317E+02 -.233E+02 -.107E+03   0.303E+02 0.238E+02 0.115E+03   0.119E+01 -.458E+00 -.666E+01   -.996E-02 -.107E-03 0.387E-02
   -.189E+02 0.281E+02 -.103E+03   0.178E+02 -.288E+02 0.110E+03   0.947E+00 0.564E+00 -.605E+01   -.181E-02 -.280E-02 0.143E-02
   -.153E+02 0.389E+01 -.106E+03   0.154E+02 -.459E+01 0.113E+03   -.116E+00 0.599E+00 -.676E+01   -.483E-03 0.485E-02 0.514E-02
   -.100E+02 -.909E+01 0.138E+03   0.910E+01 0.937E+01 -.143E+03   0.824E+00 -.232E+00 0.387E+01   -.140E-02 -.679E-02 0.455E-02
   -.720E+01 0.329E+02 -.702E+02   0.753E+01 -.329E+02 0.769E+02   -.269E+00 0.801E-01 -.584E+01   0.386E-02 -.592E-02 -.554E-02
   0.275E+01 -.498E+02 -.622E+02   -.262E+01 0.509E+02 0.697E+02   -.102E+00 -.969E+00 -.650E+01   0.194E-02 0.655E-04 -.192E-02
   0.357E+02 -.848E+01 -.669E+02   -.331E+02 0.847E+01 0.751E+02   -.232E+01 0.717E-02 -.715E+01   -.913E-02 -.239E-02 -.105E-01
   0.118E+02 0.162E+02 -.927E+02   -.116E+02 -.158E+02 0.100E+03   -.226E+00 -.327E+00 -.666E+01   0.286E-02 0.229E-02 -.294E-02
   0.990E+01 -.870E+01 -.884E+02   -.964E+01 0.783E+01 0.958E+02   -.240E+00 0.755E+00 -.646E+01   -.585E-03 0.219E-02 -.174E-02
   -.929E+02 -.107E+01 -.755E+02   0.102E+03 0.118E+01 0.825E+02   -.809E+01 -.836E-01 -.611E+01   -.248E-02 -.382E-02 -.110E-02
   -.163E+02 0.116E+02 -.955E+02   0.172E+02 -.117E+02 0.103E+03   -.803E+00 0.109E+00 -.663E+01   -.595E-03 0.188E-02 -.598E-03
   -.197E+02 -.949E+01 -.865E+02   0.204E+02 0.907E+01 0.938E+02   -.631E+00 0.380E+00 -.635E+01   0.158E-02 -.512E-03 -.124E-02
   -.806E+02 -.185E+03 -.153E+01   0.117E+03 0.225E+03 0.656E+01   -.317E+02 -.354E+02 -.435E+01   -.398E-02 -.217E-02 -.429E-02
   0.230E+02 0.330E+02 0.107E+03   -.234E+02 -.318E+02 -.115E+03   0.391E+00 -.109E+01 0.663E+01   -.642E-03 0.506E-02 0.110E-02
   0.302E+02 -.635E+02 0.120E+03   -.295E+02 0.660E+02 -.128E+03   -.608E+00 -.215E+01 0.683E+01   0.384E-02 -.398E-02 -.133E-03
   -.501E+02 0.311E+00 0.737E+02   0.596E+02 -.395E+00 -.787E+02   -.826E+01 0.648E-01 0.440E+01   -.292E-03 0.493E-02 0.132E-02
   -.387E+01 0.148E+02 0.106E+03   0.465E+01 -.150E+02 -.114E+03   -.684E+00 0.130E+00 0.683E+01   0.170E-03 -.811E-02 -.339E-02
   -.847E+01 -.189E+02 0.101E+03   0.935E+01 0.197E+02 -.109E+03   -.761E+00 -.655E+00 0.653E+01   -.122E-02 0.556E-02 -.202E-02
   -.276E+03 0.259E+02 0.178E+03   0.295E+03 -.267E+02 -.191E+03   -.164E+02 0.737E+00 0.110E+02   0.241E-03 -.459E-02 0.108E-02
   -.296E+02 0.193E+02 0.102E+03   0.305E+02 -.183E+02 -.109E+03   -.729E+00 -.876E+00 0.605E+01   0.237E-02 0.137E-03 -.132E-02
   -.386E+02 -.877E+02 0.121E+03   0.382E+02 0.911E+02 -.128E+03   0.408E+00 -.304E+01 0.613E+01   0.199E-02 0.121E-01 -.171E-03
   0.244E+01 -.481E+02 0.173E+03   -.166E+01 0.497E+02 -.183E+03   -.669E+00 -.135E+01 0.844E+01   0.544E-02 -.603E-02 -.193E-02
   -.136E+02 0.345E+02 0.163E+03   0.154E+02 -.342E+02 -.171E+03   -.160E+01 -.285E+00 0.671E+01   0.638E-02 -.523E-02 -.209E-02
   0.123E+02 -.845E-01 0.104E+03   -.125E+02 0.514E+00 -.110E+03   0.176E+00 -.365E+00 0.532E+01   0.271E-02 -.203E-02 -.412E-02
   0.345E+02 -.214E+02 0.125E+03   -.368E+02 0.214E+02 -.133E+03   0.203E+01 0.290E-01 0.709E+01   -.130E-02 -.106E-02 -.104E-01
   0.384E+02 0.158E+02 0.107E+03   -.409E+02 -.153E+02 -.113E+03   0.223E+01 -.449E+00 0.572E+01   -.159E-02 0.105E-02 -.422E-02
   0.110E+00 0.276E+01 0.102E+03   -.404E+00 -.289E+01 -.109E+03   0.267E+00 0.129E+00 0.602E+01   -.642E-02 0.517E-02 -.111E-02
   -.168E+02 -.309E+02 0.158E+03   0.159E+02 0.319E+02 -.166E+03   0.818E+00 -.897E+00 0.759E+01   -.488E-02 -.513E-02 0.278E-02
   -.670E+00 0.318E+02 0.129E+03   -.124E+01 -.326E+02 -.135E+03   0.168E+01 0.655E+00 0.553E+01   -.396E-02 -.348E-02 -.695E-03
   -.899E+01 0.233E+01 0.114E+03   0.892E+01 -.247E+01 -.121E+03   0.529E-01 0.126E+00 0.677E+01   0.220E-02 0.327E-02 0.198E-02
   -.202E+02 -.927E+01 -.133E+03   0.217E+02 0.991E+01 0.148E+03   -.133E+01 -.530E+00 -.128E+02   -.102E-02 -.115E-01 0.198E-02
   0.534E+01 0.619E+01 -.739E+02   -.517E+01 -.556E+01 0.787E+02   -.153E+00 -.547E+00 -.422E+01   0.242E-02 -.272E-02 0.305E-03
   0.117E+02 0.405E+01 -.883E+02   -.118E+02 -.518E+01 0.946E+02   0.902E-01 0.981E+00 -.541E+01   0.114E-02 0.283E-03 -.369E-02
   0.222E+02 -.772E+01 -.924E+02   -.230E+02 0.806E+01 0.101E+03   0.741E+00 -.293E+00 -.717E+01   0.178E-02 -.684E-02 -.253E-04
   -.554E+01 0.667E+01 -.911E+02   0.612E+01 -.638E+01 0.978E+02   -.516E+00 -.268E+00 -.577E+01   -.294E-02 0.135E-02 0.102E-02
   -.529E+01 -.317E+01 -.993E+02   0.569E+01 0.308E+01 0.107E+03   -.357E+00 0.825E-01 -.653E+01   0.555E-02 0.154E-02 -.279E-02
   0.972E-01 -.154E+02 -.647E+02   -.187E+00 0.169E+02 0.696E+02   0.643E-01 -.128E+01 -.428E+01   0.578E-02 -.432E-02 0.694E-03
   -.475E+01 0.929E+01 -.102E+03   0.474E+01 -.964E+01 0.110E+03   0.124E-01 0.304E+00 -.658E+01   0.458E-02 0.126E-02 0.401E-02
   -.628E+01 -.166E+02 -.115E+03   0.613E+01 0.182E+02 0.124E+03   0.116E+00 -.137E+01 -.779E+01   -.708E-03 0.108E-02 0.436E-02
   0.465E+02 -.282E+01 -.170E+03   -.482E+02 0.199E+01 0.180E+03   0.145E+01 0.731E+00 -.835E+01   -.309E-02 -.350E-02 0.204E-03
   0.310E+02 0.164E+02 -.158E+03   -.321E+02 -.155E+02 0.167E+03   0.990E+00 -.803E+00 -.772E+01   0.133E-02 0.269E-02 0.304E-02
   0.204E+02 -.329E+02 -.125E+03   -.204E+02 0.352E+02 0.133E+03   -.200E-01 -.202E+01 -.704E+01   0.434E-02 0.362E-02 -.897E-03
   0.868E+00 -.128E+02 -.103E+03   -.140E+01 0.130E+02 0.109E+03   0.477E+00 -.206E+00 -.528E+01   -.295E-02 -.383E-02 0.786E-03
   0.240E+00 0.880E+01 -.112E+03   -.377E+00 -.874E+01 0.120E+03   0.123E+00 -.541E-01 -.661E+01   -.106E-02 0.527E-02 0.660E-02
   -.318E+01 -.488E+00 -.103E+03   0.335E+01 0.830E+00 0.110E+03   -.159E+00 -.316E+00 -.610E+01   0.288E-02 0.701E-02 0.164E-01
   -.320E+02 0.126E+02 -.163E+03   0.315E+02 -.144E+02 0.171E+03   0.381E+00 0.158E+01 -.670E+01   -.469E-03 -.447E-02 0.453E-02
   -.299E+02 -.107E+01 -.129E+03   0.304E+02 0.304E+01 0.136E+03   -.438E+00 -.173E+01 -.563E+01   -.331E-02 0.321E-02 -.282E-02
   -.157E+02 -.358E+02 -.106E+03   0.154E+02 0.381E+02 0.112E+03   0.360E+00 -.209E+01 -.562E+01   0.237E-02 0.287E-02 0.948E-03
   0.825E+01 0.216E+02 0.134E+03   -.892E+01 -.233E+02 -.149E+03   0.600E+00 0.155E+01 0.128E+02   -.153E-02 -.459E-02 -.375E-02
   0.174E+02 -.281E+01 0.662E+02   -.192E+02 0.315E+01 -.713E+02   0.159E+01 -.293E+00 0.438E+01   0.249E-02 0.187E-02 -.230E-03
   0.627E+01 -.191E+02 0.930E+02   -.644E+01 0.198E+02 -.101E+03   0.150E+00 -.634E+00 0.713E+01   0.236E-02 0.183E-02 -.243E-02
   -.446E+01 -.105E+02 0.889E+02   0.558E+01 0.104E+02 -.951E+02   -.972E+00 0.109E+00 0.539E+01   -.548E-03 -.234E-02 0.522E-03
   0.198E+02 0.802E+01 0.117E+03   -.217E+02 -.797E+01 -.126E+03   0.163E+01 -.346E-01 0.780E+01   -.559E-03 -.150E-02 0.508E-03
   0.260E+01 0.592E+01 0.995E+02   -.242E+01 -.635E+01 -.107E+03   -.175E+00 0.371E+00 0.654E+01   0.108E-02 0.492E-02 0.284E-02
   -.441E+01 -.613E+01 0.731E+02   0.362E+01 0.601E+01 -.779E+02   0.680E+00 0.108E+00 0.417E+01   0.360E-03 0.542E-03 -.281E-02
   -.834E+01 0.711E+01 0.102E+03   0.852E+01 -.728E+01 -.109E+03   -.149E+00 0.160E+00 0.647E+01   -.474E-03 -.159E-02 0.150E-02
   -.737E+01 0.575E+01 0.906E+02   0.722E+01 -.629E+01 -.972E+02   0.120E+00 0.476E+00 0.575E+01   -.229E-02 0.214E-02 0.509E-02
 -----------------------------------------------------------------------------------------------
   0.271E+02 -.273E+02 -.806E+00   0.395E-12 -.817E-13 -.178E-11   -.107E+02 0.110E+02 0.298E+00   -.160E-02 0.140E-01 0.164E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02381      5.49224      2.37533        -0.012801      0.036440      0.019717
      0.01286      9.19868      2.42781         0.010378     -0.015154     -0.018546
      4.03161      1.89836      2.34681         0.033238      0.012059     -0.012729
      3.79026      5.65607      2.39245        -0.004816     -0.008817      0.000791
      3.79957      9.43493      2.38922         0.009859     -0.002255     -0.000929
      7.73255      1.89401      2.40051        -0.004384     -0.009942     -0.024878
      7.58629      5.65232      2.39169         0.015152     -0.002608      0.004089
      7.57914      9.44887      2.38834        -0.011991     -0.000661     -0.029342
     11.27591      0.04111      9.31533         0.004818      0.003569     -0.013147
     11.29324      3.60184      0.06390         0.010413     -0.034723     -0.009495
     -0.00591      7.46779     -0.01399        -0.033354     -0.000408      0.009843
      3.77547      0.00074     -0.00817         0.003354     -0.002978      0.011617
      3.76594      3.77879      9.55748         0.003400     -0.015776      0.023539
      3.79705      7.55247      0.00440         0.001661      0.012675      0.006268
      7.52919      0.01023      0.00224         0.004135     -0.012571      0.002878
      7.55531      3.77309     -0.00607         0.011699     -0.002701     -0.013243
      7.56274      7.55444      0.01192        -0.044993      0.000808      0.000071
      1.95439     11.26457      7.17765         0.009394     -0.031982      0.010107
      1.83282      3.87831      7.25342        -0.005774     -0.017239      0.004134
      1.90342      7.56251      7.21338        -0.010724      0.029780      0.003445
      5.65634      0.00876      7.14110         0.019589      0.004513      0.022987
      5.64863      3.80168      7.18849         0.018025      0.007472      0.011068
      5.68192      7.55473      7.17965         0.000173     -0.012866     -0.001032
      9.34144      0.06186      7.10511        -0.002677      0.004383      0.005004
      9.43313      3.78157      7.17962         0.011159     -0.005544     -0.017911
      9.43196      7.56969      7.16555        -0.009553     -0.004165     -0.017357
      1.86667      1.94277      5.04216        -0.019183      0.005142     -0.022430
      1.90875      5.69001      4.77746        -0.017532      0.000231     -0.038024
      1.91241      9.44257      4.78418        -0.008666      0.002323     -0.008163
      5.77168      1.91687      4.79244         0.034655      0.002455     -0.036278
      5.68447      5.67094      4.76662         0.023126      0.013363      0.015802
      5.68257      9.43466      4.77278        -0.016752     -0.001558     -0.017986
      9.63389      1.92281      4.71013         0.012597      0.015697      0.023857
      9.47093      5.65721      4.78629        -0.010392      0.025720      0.002406
      9.45848      9.45585      4.79871         0.000271     -0.006859      0.020980
     11.28595      1.80125      0.09070         0.005369     -0.004076      0.021942
     -0.00707      5.70995      0.35789         0.007336      0.012740     -0.003596
     -0.01079      9.65218      0.64269         0.010013      0.001940      0.008770
      3.78977      1.89013      0.36497         0.006217      0.004818      0.006730
      3.79342      5.67462      0.41497        -0.010264     -0.000353      0.005229
      3.82531      9.44354      0.41843        -0.010504     -0.000814     -0.007810
      7.59907      1.89183      0.40528         0.000997      0.002779      0.002031
      7.56792      5.67618      0.41386        -0.007700      0.004487     -0.009747
      7.53657      9.44570      0.41366        -0.013192     -0.010252     -0.001030
      0.51764      0.53274      2.29082         0.046603      0.066102      0.024565
      0.06191      3.78617      1.89914         0.006839     -0.029421      0.022898
      0.01193      7.49698      2.00249         0.007340      0.013572     -0.001598
      3.74406      0.02411      1.96310         0.001578     -0.002310      0.028646
      3.72397      3.76132      1.97462         0.024114     -0.018679      0.004616
      3.76833      7.55912      1.98789        -0.004477      0.009069      0.005940
      7.55772      0.00714      1.96485         0.016966     -0.007045      0.002172
      7.58019      3.78076      1.97883         0.009931     -0.001343      0.015717
      7.58523      7.56399      1.99165        -0.005545     -0.019172     -0.005696
      0.11298      1.92971      4.66279         0.021195      0.004138     -0.005941
      0.02238      5.62163      4.37360         0.019991      0.001370      0.012069
      0.02182      9.43204      4.41140         0.002393     -0.004967     -0.005778
      3.56006      1.91364      4.12224         0.005328     -0.009917      0.014396
      3.79094      5.69352      4.36547        -0.014345      0.007408      0.004893
      3.78962      9.40379      4.36046        -0.017791     -0.000152     -0.000929
      7.52570      1.91506      4.42684        -0.043825      0.003073      0.005617
      7.56070      5.65760      4.36833        -0.020335      0.004442     -0.010611
      7.55781      9.43390      4.36241         0.024954      0.013836      0.001695
      1.35549      1.38415      2.44127        -0.051049     -0.059977      0.007224
      1.90773      5.66483      2.81419         0.009739     -0.006249     -0.005161
      1.88782      9.48365      2.81039        -0.006881      0.003185      0.007999
      5.73370      1.89855      2.78245        -0.026748     -0.007688      0.004155
      5.67319      5.65077      2.78963        -0.007496      0.006934      0.000191
      5.67231      9.46881      2.79009         0.006799     -0.005764      0.000480
      9.43988      1.84129      2.87597         0.010114     -0.001434     -0.023664
      9.45441      5.64361      2.79847        -0.001964     -0.003792      0.007486
      9.47314      9.51481      2.80350        -0.008024     -0.014080     -0.013691
      1.94895     -0.00952      5.23155         0.010843      0.024346     -0.019465
      1.95349      3.82973      5.26561        -0.002974     -0.008413      0.023228
      1.89691      7.55592      5.21237        -0.001984      0.009234     -0.008969
      5.60317      0.01647      5.16915         0.006245      0.008392      0.001643
      5.59801      3.78408      5.18273         0.007058     -0.017928     -0.000777
      5.67326      7.55312      5.19179         0.000185      0.026982      0.005054
      9.43592      0.02187      5.16975         0.004737     -0.001966     -0.025265
      9.43537      3.78650      5.19546         0.005043     -0.001415     -0.004278
      9.45712      7.55453      5.18122        -0.007145      0.003034      0.016290
      1.95124      1.89938      6.87116        -0.007902      0.024894     -0.007519
      1.88628      5.70765      6.81168        -0.000681     -0.010785      0.009428
      1.92383      9.42286      6.78001         0.012035      0.006248      0.016680
      5.64393      1.90359      6.74471        -0.002914      0.003219     -0.002146
      5.69131      5.67174      6.75785        -0.013421     -0.014365      0.008889
      5.68721      9.43966      6.74898        -0.002593     -0.000006      0.000055
      9.43339      1.90114      6.80028        -0.008669      0.002131      0.006604
      9.44111      5.68152      6.76252         0.003506     -0.003184     -0.011993
      9.40419      9.44086      6.74079        -0.005863      0.003475     -0.002740
      1.90706     -0.04363      9.12994         0.013109      0.003508     -0.008353
      1.87933      3.79588      9.18942        -0.003919     -0.002826     -0.013995
      1.89405      7.62684      9.18403        -0.004590     -0.009358      0.015252
      5.66535      0.01954      9.14234         0.005703     -0.005703      0.005929
      5.66846      3.78135      9.17463        -0.000964      0.000606      0.003353
      5.67811      7.56506      9.16652        -0.013284     -0.014549     -0.016840
      9.39134     11.27721      9.09185        -0.008207      0.003145      0.003569
      9.43189      3.79977      9.15993         0.004228     -0.006037      0.006006
      9.44625      7.62865      9.17408         0.023029     -0.001621      0.004316
     -0.00050     11.26292      7.48857         0.006584      0.026770      0.012131
     -0.00139      3.79963      7.55445         0.019780     -0.001079     -0.001495
      0.00488      7.57565      7.61237         0.002258      0.003450     -0.004033
      3.79643     11.29707      7.57582         0.003481      0.000058     -0.020183
      3.78322      3.82179      7.61726        -0.022398      0.005182     -0.020512
      3.79400      7.54196      7.60702        -0.027317      0.000748     -0.004836
      7.51418      0.02332      7.54339         0.001291     -0.001450     -0.001102
      7.53837      3.78107      7.59440         0.012516      0.001201     -0.000802
      7.56159      7.54054      7.59992        -0.023982      0.003829     -0.000450
 -----------------------------------------------------------------------------------
    total drift:                               -0.030467     -0.028980     -0.110912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28026562 eV

  energy  without entropy=    -1176.28026562  energy(sigma->0) =    -1176.28026562
 
 d Force = 0.7977144E-03[ 0.361E-03, 0.123E-02]  d Energy = 0.7794675E-03 0.182E-04
 d Force = 0.3691862E+00[ 0.365E+00, 0.373E+00]  d Ewald  = 0.3691848E+00 0.133E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7794: real time    2.7895


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000779  1 .order   -0.000798   -0.001235   -0.000361
  (g-gl).g = 0.210E-02      g.g   = 0.203E-02  gl.gl    = 0.213E-02
 g(Force)  = 0.203E-02   g(Stress)= 0.000E+00 ortho     =-0.720E-04
 gamma     =   0.98435
 trial     =   0.63089
 opt step  =   0.89148  (harmonic =   0.89148) maximal distance =0.00189958
 next E    = -1176.280358   (d E  =  -0.00087)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0611
    FEWALD:  cpu time    0.0030: real time    0.0030

 real space projection operators:
  total allocation   :      26265.62 KBytes
  max/ min on nodes  :       2202.06       2179.83

    ORTHCH:  cpu time    0.3141: real time    0.3170
     LOOP+:  cpu time  426.1359: real time  431.4073


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3165: real time    0.3184
    SETDIJ:  cpu time    2.4265: real time    2.4347
     EDDAV:  cpu time   57.9375: real time   58.6444
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1229
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   60.8060: real time   61.5231

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.7270677E-03  (-0.3815686E-02)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9812373 magnetization       0.0003212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34182746
  -Hartree energ DENC   =    -26081.70470416
  -exchange      EXHF   =      2658.00435725
  -V(xc)+E(xc)   XCENC  =      3214.40347392
  PAW double counting   =    104460.64157064  -103500.28105142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81848387
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27954222 eV

  energy without entropy =    -1176.27954222  energy(sigma->0) =    -1176.27954222
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3266: real time    0.3279
    SETDIJ:  cpu time    2.4343: real time    2.4655
     EDDAV:  cpu time   57.7545: real time   58.0769
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1220
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6396: real time   60.9945

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.7355027E-03  (-0.3700630E-03)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9811309 magnetization       0.0003170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34182746
  -Hartree energ DENC   =    -26081.69341512
  -exchange      EXHF   =      2657.99948218
  -V(xc)+E(xc)   XCENC  =      3214.40255796
  PAW double counting   =    104460.56422775  -103500.20255614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82586977
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28027772 eV

  energy without entropy =    -1176.28027772  energy(sigma->0) =    -1176.28027772
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3202
    SETDIJ:  cpu time    2.4378: real time    2.4381
     EDDAV:  cpu time   60.7127: real time   61.8475
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1251
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   63.5971: real time   64.7334

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4952012E-04  (-0.3424211E-04)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9810485 magnetization       0.0003143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34182746
  -Hartree energ DENC   =    -26081.69206622
  -exchange      EXHF   =      2657.99969022
  -V(xc)+E(xc)   XCENC  =      3214.40211855
  PAW double counting   =    104460.55929789  -103500.19566132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82900178
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28032724 eV

  energy without entropy =    -1176.28032724  energy(sigma->0) =    -1176.28032724
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3286: real time    0.3296
    SETDIJ:  cpu time    2.4624: real time    2.4758
     EDDAV:  cpu time   57.0187: real time   57.3582
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.8106: real time   60.1645

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1979948E-05  (-0.1708592E-05)
 number of electron     851.9999984 magnetization       0.0000000
 augmentation part      163.9810485 magnetization       0.0003143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.34182746
  -Hartree energ DENC   =    -26081.69551850
  -exchange      EXHF   =      2658.00046621
  -V(xc)+E(xc)   XCENC  =      3214.40212295
  PAW double counting   =    104460.57424330  -103500.20836953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82856513
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28032526 eV

  energy without entropy =    -1176.28032526  energy(sigma->0) =    -1176.28032526
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0852       2 -72.0763       3 -72.0807       4 -72.4823       5 -72.5194
       6 -72.0974       7 -72.4331       8 -72.4828       9 -72.0325      10 -72.0419
      11 -72.4238      12 -72.4900      13 -72.4271      14 -72.4978      15 -72.4537
      16 -72.4060      17 -72.4529      18 -72.4682      19 -72.3601      20 -72.4722
      21 -72.4737      22 -72.4637      23 -72.5169      24 -72.3583      25 -72.3707
      26 -72.4630      27 -72.0216      28 -72.4548      29 -72.4957      30 -72.4172
      31 -72.4514      32 -72.4995      33 -72.0498      34 -72.3965      35 -72.4306
      36 -63.8490      37 -64.0978      38 -64.1342      39 -64.1343      40 -64.1661
      41 -64.1784      42 -64.0817      43 -64.1049      44 -64.1071      45 -68.9225
      46 -63.8973      47 -64.6523      48 -64.2027      49 -64.1457      50 -64.1754
      51 -64.1335      52 -64.0992      53 -64.1168      54 -63.8670      55 -64.0765
      56 -64.1384      57 -64.1437      58 -64.1199      59 -64.1852      60 -64.1240
      61 -64.0971      62 -64.1744      63 -68.9236      64 -64.1290      65 -64.1980
      66 -64.6683      67 -64.1249      68 -64.1763      69 -63.8997      70 -64.0865
      71 -64.1572      72 -64.2047      73 -64.1449      74 -64.1382      75 -64.1820
      76 -64.1532      77 -64.1500      78 -64.1198      79 -64.0254      80 -64.0662
      81 -64.4274      82 -64.2561      83 -64.3164      84 -64.2012      85 -64.1629
      86 -64.1944      87 -63.9695      88 -64.0534      89 -64.0954      90 -64.1918
      91 -64.1131      92 -64.1782      93 -64.1282      94 -64.0884      95 -64.1507
      96 -64.1491      97 -64.0202      98 -64.1454      99 -64.4308     100 -63.9790
     101 -64.1994     102 -64.3191     103 -64.0974     104 -64.1851     105 -64.2493
     106 -64.0585     107 -64.1683
 
 
 
 E-fermi :   2.3979     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3978877732

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4910      1.00000
      2     -58.4796      1.00000
      3     -58.4675      1.00000
      4     -58.4662      1.00000
      5     -58.4598      1.00000
      6     -58.4572      1.00000
      7     -58.4462      1.00000
      8     -58.4449      1.00000
      9     -58.4440      1.00000
     10     -58.4399      1.00000
     11     -58.4370      1.00000
     12     -58.4294      1.00000
     13     -58.4285      1.00000
     14     -58.4139      1.00000
     15     -58.4135      1.00000
     16     -58.4120      1.00000
     17     -58.4091      1.00000
     18     -58.4016      1.00000
     19     -58.3992      1.00000
     20     -58.3931      1.00000
     21     -58.3915      1.00000
     22     -58.3901      1.00000
     23     -58.3649      1.00000
     24     -58.3568      1.00000
     25     -58.3366      1.00000
     26     -58.3351      1.00000
     27     -58.3241      1.00000
     28     -58.1293      1.00000
     29     -58.1261      1.00000
     30     -58.0963      1.00000
     31     -58.0858      1.00000
     32     -58.0694      1.00000
     33     -58.0612      1.00000
     34     -58.0337      1.00000
     35     -58.0237      1.00000
     36     -33.3141      1.00000
     37     -33.2907      1.00000
     38     -33.2798      1.00000
     39     -33.2602      1.00000
     40     -33.2587      1.00000
     41     -33.2570      1.00000
     42     -33.2344      1.00000
     43     -33.2301      1.00000
     44     -33.2109      1.00000
     45     -33.2097      1.00000
     46     -33.2052      1.00000
     47     -33.2044      1.00000
     48     -33.1996      1.00000
     49     -33.1925      1.00000
     50     -33.1845      1.00000
     51     -33.1710      1.00000
     52     -33.1637      1.00000
     53     -33.1605      1.00000
     54     -33.1499      1.00000
     55     -33.1400      1.00000
     56     -33.1323      1.00000
     57     -33.1229      1.00000
     58     -33.1187      1.00000
     59     -33.1159      1.00000
     60     -33.1126      1.00000
     61     -33.1083      1.00000
     62     -33.0991      1.00000
     63     -33.0923      1.00000
     64     -33.0904      1.00000
     65     -33.0872      1.00000
     66     -33.0833      1.00000
     67     -33.0735      1.00000
     68     -33.0691      1.00000
     69     -33.0685      1.00000
     70     -33.0653      1.00000
     71     -33.0635      1.00000
     72     -33.0537      1.00000
     73     -33.0513      1.00000
     74     -33.0491      1.00000
     75     -33.0445      1.00000
     76     -33.0401      1.00000
     77     -33.0371      1.00000
     78     -33.0330      1.00000
     79     -33.0293      1.00000
     80     -33.0270      1.00000
     81     -33.0232      1.00000
     82     -33.0220      1.00000
     83     -33.0143      1.00000
     84     -33.0097      1.00000
     85     -33.0076      1.00000
     86     -32.9989      1.00000
     87     -32.9975      1.00000
     88     -32.9921      1.00000
     89     -32.9912      1.00000
     90     -32.9859      1.00000
     91     -32.9774      1.00000
     92     -32.9699      1.00000
     93     -32.9654      1.00000
     94     -32.9590      1.00000
     95     -32.9574      1.00000
     96     -32.9478      1.00000
     97     -32.9461      1.00000
     98     -32.9437      1.00000
     99     -32.9421      1.00000
    100     -32.9350      1.00000
    101     -32.9300      1.00000
    102     -32.9222      1.00000
    103     -32.9184      1.00000
    104     -32.9158      1.00000
    105     -32.9129      1.00000
    106     -32.9054      1.00000
    107     -32.9030      1.00000
    108     -32.8980      1.00000
    109     -32.8884      1.00000
    110     -32.8871      1.00000
    111     -32.8844      1.00000
    112     -32.8807      1.00000
    113     -32.8776      1.00000
    114     -32.8690      1.00000
    115     -32.8624      1.00000
    116     -32.8568      1.00000
    117     -32.8553      1.00000
    118     -32.8485      1.00000
    119     -32.8426      1.00000
    120     -32.8153      1.00000
    121     -32.7915      1.00000
    122     -32.7737      1.00000
    123     -32.7695      1.00000
    124     -32.7644      1.00000
    125     -32.7170      1.00000
    126     -32.7113      1.00000
    127     -32.6992      1.00000
    128     -32.6935      1.00000
    129     -32.6886      1.00000
    130     -32.6850      1.00000
    131     -32.6791      1.00000
    132     -32.6744      1.00000
    133     -32.6704      1.00000
    134     -32.6634      1.00000
    135     -32.6377      1.00000
    136     -32.6280      1.00000
    137     -32.6143      1.00000
    138     -32.5988      1.00000
    139     -32.5709      1.00000
    140     -32.5599      1.00000
    141     -26.5424      1.00000
    142     -17.1685      1.00000
    143     -16.8101      1.00000
    144     -16.7991      1.00000
    145     -16.7688      1.00000
    146     -16.7023      1.00000
    147     -16.5838      1.00000
    148     -16.5744      1.00000
    149     -16.5214      1.00000
    150     -16.4988      1.00000
    151     -16.4642      1.00000
    152     -16.4250      1.00000
    153     -16.2802      1.00000
    154     -16.2373      1.00000
    155     -16.2214      1.00000
    156     -16.1225      1.00000
    157     -16.0996      1.00000
    158     -16.0493      1.00000
    159     -15.9818      1.00000
    160     -15.9695      1.00000
    161     -15.9634      1.00000
    162     -15.9554      1.00000
    163     -15.9538      1.00000
    164     -15.9440      1.00000
    165     -15.9102      1.00000
    166     -15.9077      1.00000
    167     -15.8980      1.00000
    168     -15.8838      1.00000
    169     -15.8744      1.00000
    170     -15.8638      1.00000
    171     -15.8591      1.00000
    172     -15.8460      1.00000
    173     -15.8392      1.00000
    174     -15.8301      1.00000
    175     -15.8112      1.00000
    176     -15.8051      1.00000
    177     -15.7793      1.00000
    178     -15.7515      1.00000
    179     -15.6972      1.00000
    180     -15.6690      1.00000
    181     -15.6608      1.00000
    182     -15.6479      1.00000
    183     -15.6404      1.00000
    184     -15.6322      1.00000
    185     -15.6293      1.00000
    186     -15.6051      1.00000
    187     -15.5792      1.00000
    188     -15.5631      1.00000
    189     -15.5550      1.00000
    190     -15.5430      1.00000
    191     -15.5305      1.00000
    192     -15.5284      1.00000
    193     -15.5170      1.00000
    194     -15.4993      1.00000
    195     -15.4836      1.00000
    196     -15.4771      1.00000
    197     -15.4633      1.00000
    198     -15.4576      1.00000
    199     -15.4457      1.00000
    200     -15.4384      1.00000
    201     -15.4293      1.00000
    202     -15.4095      1.00000
    203     -15.4003      1.00000
    204     -15.3706      1.00000
    205     -15.3471      1.00000
    206     -15.3316      1.00000
    207     -15.3016      1.00000
    208     -15.1671      1.00000
    209     -15.1000      1.00000
    210     -15.0708      1.00000
    211     -15.0460      1.00000
    212     -13.3087      1.00000
    213      -6.4570      1.00000
    214      -6.1013      1.00000
    215      -4.2963      1.00000
    216      -3.0502      1.00000
    217      -3.0191      1.00000
    218      -3.0139      1.00000
    219      -2.9848      1.00000
    220      -2.9782      1.00000
    221      -2.9688      1.00000
    222      -2.9671      1.00000
    223      -2.9583      1.00000
    224      -2.9241      1.00000
    225      -2.9030      1.00000
    226      -2.8991      1.00000
    227      -2.8866      1.00000
    228      -2.8476      1.00000
    229      -2.8468      1.00000
    230      -2.8411      1.00000
    231      -2.7992      1.00000
    232      -2.7707      1.00000
    233      -2.7465      1.00000
    234      -2.7314      1.00000
    235      -2.6379      1.00000
    236      -2.5092      1.00000
    237      -2.4991      1.00000
    238      -2.4276      1.00000
    239      -2.3738      1.00000
    240      -2.3702      1.00000
    241      -2.3247      1.00000
    242      -2.3196      1.00000
    243      -2.2633      1.00000
    244      -2.1716      1.00000
    245      -2.1495      1.00000
    246      -2.1349      1.00000
    247      -2.0923      1.00000
    248      -1.9862      1.00000
    249      -1.9820      1.00000
    250      -1.9792      1.00000
    251      -1.9344      1.00000
    252      -1.9295      1.00000
    253      -1.9220      1.00000
    254      -1.9133      1.00000
    255      -1.9093      1.00000
    256      -1.9046      1.00000
    257      -1.8885      1.00000
    258      -1.8829      1.00000
    259      -1.8670      1.00000
    260      -1.8578      1.00000
    261      -1.8311      1.00000
    262      -1.8117      1.00000
    263      -1.7810      1.00000
    264      -1.7790      1.00000
    265      -1.7612      1.00000
    266      -1.7417      1.00000
    267      -1.7198      1.00000
    268      -1.7117      1.00000
    269      -1.7012      1.00000
    270      -1.6625      1.00000
    271      -1.6516      1.00000
    272      -1.6422      1.00000
    273      -1.6395      1.00000
    274      -1.6083      1.00000
    275      -1.5945      1.00000
    276      -1.5756      1.00000
    277      -1.5625      1.00000
    278      -1.4588      1.00000
    279      -1.4379      1.00000
    280      -1.4227      1.00000
    281      -1.4102      1.00000
    282      -1.3628      1.00000
    283      -1.3539      1.00000
    284      -1.3214      1.00000
    285      -1.2976      1.00000
    286      -1.2916      1.00000
    287      -1.2639      1.00000
    288      -1.2574      1.00000
    289      -1.2346      1.00000
    290      -1.2254      1.00000
    291      -1.2160      1.00000
    292      -1.2095      1.00000
    293      -1.1850      1.00000
    294      -1.1725      1.00000
    295      -1.1568      1.00000
    296      -1.1475      1.00000
    297      -1.1282      1.00000
    298      -1.1232      1.00000
    299      -1.1095      1.00000
    300      -1.0989      1.00000
    301      -1.0842      1.00000
    302      -1.0759      1.00000
    303      -1.0609      1.00000
    304      -1.0509      1.00000
    305      -1.0374      1.00000
    306      -1.0220      1.00000
    307      -1.0167      1.00000
    308      -0.9924      1.00000
    309      -0.9727      1.00000
    310      -0.9573      1.00000
    311      -0.9530      1.00000
    312      -0.9477      1.00000
    313      -0.9461      1.00000
    314      -0.9121      1.00000
    315      -0.9031      1.00000
    316      -0.8970      1.00000
    317      -0.8405      1.00000
    318      -0.8177      1.00000
    319      -0.7989      1.00000
    320      -0.7557      1.00000
    321      -0.7135      1.00000
    322      -0.7105      1.00000
    323      -0.6299      1.00000
    324      -0.5953      1.00000
    325      -0.5490      1.00000
    326      -0.5259      1.00000
    327      -0.4887      1.00000
    328      -0.3435      1.00000
    329      -0.2876      1.00000
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    566      10.1988      0.00000
    567      10.2158      0.00000
    568      10.2288      0.00000
 Fermi energy:         2.3978877732

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4911      1.00000
      2     -58.4797      1.00000
      3     -58.4676      1.00000
      4     -58.4662      1.00000
      5     -58.4597      1.00000
      6     -58.4572      1.00000
      7     -58.4462      1.00000
      8     -58.4448      1.00000
      9     -58.4440      1.00000
     10     -58.4399      1.00000
     11     -58.4370      1.00000
     12     -58.4294      1.00000
     13     -58.4285      1.00000
     14     -58.4139      1.00000
     15     -58.4135      1.00000
     16     -58.4119      1.00000
     17     -58.4091      1.00000
     18     -58.4021      1.00000
     19     -58.3987      1.00000
     20     -58.3931      1.00000
     21     -58.3915      1.00000
     22     -58.3901      1.00000
     23     -58.3649      1.00000
     24     -58.3567      1.00000
     25     -58.3367      1.00000
     26     -58.3351      1.00000
     27     -58.3241      1.00000
     28     -58.1302      1.00000
     29     -58.1253      1.00000
     30     -58.0976      1.00000
     31     -58.0843      1.00000
     32     -58.0707      1.00000
     33     -58.0599      1.00000
     34     -58.0316      1.00000
     35     -58.0260      1.00000
     36     -33.3142      1.00000
     37     -33.2907      1.00000
     38     -33.2798      1.00000
     39     -33.2602      1.00000
     40     -33.2587      1.00000
     41     -33.2570      1.00000
     42     -33.2344      1.00000
     43     -33.2301      1.00000
     44     -33.2109      1.00000
     45     -33.2097      1.00000
     46     -33.2052      1.00000
     47     -33.2044      1.00000
     48     -33.1996      1.00000
     49     -33.1925      1.00000
     50     -33.1845      1.00000
     51     -33.1710      1.00000
     52     -33.1637      1.00000
     53     -33.1605      1.00000
     54     -33.1499      1.00000
     55     -33.1400      1.00000
     56     -33.1324      1.00000
     57     -33.1229      1.00000
     58     -33.1187      1.00000
     59     -33.1159      1.00000
     60     -33.1126      1.00000
     61     -33.1083      1.00000
     62     -33.0991      1.00000
     63     -33.0923      1.00000
     64     -33.0904      1.00000
     65     -33.0872      1.00000
     66     -33.0833      1.00000
     67     -33.0736      1.00000
     68     -33.0691      1.00000
     69     -33.0685      1.00000
     70     -33.0653      1.00000
     71     -33.0635      1.00000
     72     -33.0537      1.00000
     73     -33.0513      1.00000
     74     -33.0491      1.00000
     75     -33.0445      1.00000
     76     -33.0401      1.00000
     77     -33.0371      1.00000
     78     -33.0330      1.00000
     79     -33.0293      1.00000
     80     -33.0270      1.00000
     81     -33.0232      1.00000
     82     -33.0220      1.00000
     83     -33.0143      1.00000
     84     -33.0097      1.00000
     85     -33.0076      1.00000
     86     -32.9989      1.00000
     87     -32.9974      1.00000
     88     -32.9921      1.00000
     89     -32.9912      1.00000
     90     -32.9859      1.00000
     91     -32.9774      1.00000
     92     -32.9699      1.00000
     93     -32.9654      1.00000
     94     -32.9590      1.00000
     95     -32.9573      1.00000
     96     -32.9478      1.00000
     97     -32.9461      1.00000
     98     -32.9437      1.00000
     99     -32.9420      1.00000
    100     -32.9350      1.00000
    101     -32.9300      1.00000
    102     -32.9222      1.00000
    103     -32.9184      1.00000
    104     -32.9158      1.00000
    105     -32.9129      1.00000
    106     -32.9054      1.00000
    107     -32.9030      1.00000
    108     -32.8980      1.00000
    109     -32.8885      1.00000
    110     -32.8870      1.00000
    111     -32.8844      1.00000
    112     -32.8806      1.00000
    113     -32.8776      1.00000
    114     -32.8695      1.00000
    115     -32.8618      1.00000
    116     -32.8568      1.00000
    117     -32.8553      1.00000
    118     -32.8485      1.00000
    119     -32.8426      1.00000
    120     -32.8153      1.00000
    121     -32.7919      1.00000
    122     -32.7737      1.00000
    123     -32.7692      1.00000
    124     -32.7644      1.00000
    125     -32.7166      1.00000
    126     -32.7118      1.00000
    127     -32.6998      1.00000
    128     -32.6937      1.00000
    129     -32.6881      1.00000
    130     -32.6852      1.00000
    131     -32.6790      1.00000
    132     -32.6746      1.00000
    133     -32.6700      1.00000
    134     -32.6633      1.00000
    135     -32.6365      1.00000
    136     -32.6293      1.00000
    137     -32.6138      1.00000
    138     -32.5993      1.00000
    139     -32.5701      1.00000
    140     -32.5608      1.00000
    141     -26.5422      1.00000
    142     -17.1685      1.00000
    143     -16.8101      1.00000
    144     -16.7990      1.00000
    145     -16.7688      1.00000
    146     -16.7023      1.00000
    147     -16.5836      1.00000
    148     -16.5743      1.00000
    149     -16.5214      1.00000
    150     -16.4988      1.00000
    151     -16.4643      1.00000
    152     -16.4248      1.00000
    153     -16.2800      1.00000
    154     -16.2373      1.00000
    155     -16.2214      1.00000
    156     -16.1225      1.00000
    157     -16.0996      1.00000
    158     -16.0493      1.00000
    159     -15.9815      1.00000
    160     -15.9697      1.00000
    161     -15.9635      1.00000
    162     -15.9547      1.00000
    163     -15.9539      1.00000
    164     -15.9441      1.00000
    165     -15.9102      1.00000
    166     -15.9076      1.00000
    167     -15.8980      1.00000
    168     -15.8833      1.00000
    169     -15.8746      1.00000
    170     -15.8638      1.00000
    171     -15.8592      1.00000
    172     -15.8463      1.00000
    173     -15.8389      1.00000
    174     -15.8302      1.00000
    175     -15.8113      1.00000
    176     -15.8049      1.00000
    177     -15.7792      1.00000
    178     -15.7515      1.00000
    179     -15.6974      1.00000
    180     -15.6690      1.00000
    181     -15.6606      1.00000
    182     -15.6478      1.00000
    183     -15.6403      1.00000
    184     -15.6321      1.00000
    185     -15.6294      1.00000
    186     -15.6051      1.00000
    187     -15.5793      1.00000
    188     -15.5626      1.00000
    189     -15.5548      1.00000
    190     -15.5433      1.00000
    191     -15.5303      1.00000
    192     -15.5285      1.00000
    193     -15.5170      1.00000
    194     -15.4992      1.00000
    195     -15.4837      1.00000
    196     -15.4768      1.00000
    197     -15.4633      1.00000
    198     -15.4574      1.00000
    199     -15.4459      1.00000
    200     -15.4384      1.00000
    201     -15.4291      1.00000
    202     -15.4101      1.00000
    203     -15.4004      1.00000
    204     -15.3706      1.00000
    205     -15.3469      1.00000
    206     -15.3318      1.00000
    207     -15.3016      1.00000
    208     -15.1680      1.00000
    209     -15.1048      1.00000
    210     -15.0683      1.00000
    211     -15.0429      1.00000
    212     -13.3085      1.00000
    213      -6.4651      1.00000
    214      -6.1028      1.00000
    215      -4.2851      1.00000
    216      -3.0503      1.00000
    217      -3.0190      1.00000
    218      -3.0139      1.00000
    219      -2.9852      1.00000
    220      -2.9783      1.00000
    221      -2.9686      1.00000
    222      -2.9673      1.00000
    223      -2.9582      1.00000
    224      -2.9243      1.00000
    225      -2.9029      1.00000
    226      -2.8991      1.00000
    227      -2.8865      1.00000
    228      -2.8478      1.00000
    229      -2.8464      1.00000
    230      -2.8412      1.00000
    231      -2.7993      1.00000
    232      -2.7707      1.00000
    233      -2.7467      1.00000
    234      -2.7313      1.00000
    235      -2.6379      1.00000
    236      -2.5099      1.00000
    237      -2.4986      1.00000
    238      -2.4276      1.00000
    239      -2.3741      1.00000
    240      -2.3696      1.00000
    241      -2.3244      1.00000
    242      -2.3195      1.00000
    243      -2.2628      1.00000
    244      -2.1721      1.00000
    245      -2.1494      1.00000
    246      -2.1341      1.00000
    247      -2.0926      1.00000
    248      -1.9857      1.00000
    249      -1.9819      1.00000
    250      -1.9788      1.00000
    251      -1.9342      1.00000
    252      -1.9293      1.00000
    253      -1.9220      1.00000
    254      -1.9137      1.00000
    255      -1.9074      1.00000
    256      -1.9052      1.00000
    257      -1.8886      1.00000
    258      -1.8829      1.00000
    259      -1.8670      1.00000
    260      -1.8576      1.00000
    261      -1.8311      1.00000
    262      -1.8114      1.00000
    263      -1.7812      1.00000
    264      -1.7786      1.00000
    265      -1.7612      1.00000
    266      -1.7416      1.00000
    267      -1.7198      1.00000
    268      -1.7116      1.00000
    269      -1.7014      1.00000
    270      -1.6630      1.00000
    271      -1.6514      1.00000
    272      -1.6418      1.00000
    273      -1.6390      1.00000
    274      -1.6084      1.00000
    275      -1.5944      1.00000
    276      -1.5749      1.00000
    277      -1.5638      1.00000
    278      -1.4592      1.00000
    279      -1.4375      1.00000
    280      -1.4230      1.00000
    281      -1.4099      1.00000
    282      -1.3625      1.00000
    283      -1.3543      1.00000
    284      -1.3215      1.00000
    285      -1.2977      1.00000
    286      -1.2913      1.00000
    287      -1.2638      1.00000
    288      -1.2574      1.00000
    289      -1.2342      1.00000
    290      -1.2264      1.00000
    291      -1.2155      1.00000
    292      -1.2100      1.00000
    293      -1.1850      1.00000
    294      -1.1725      1.00000
    295      -1.1567      1.00000
    296      -1.1479      1.00000
    297      -1.1273      1.00000
    298      -1.1243      1.00000
    299      -1.1091      1.00000
    300      -1.0992      1.00000
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    302      -1.0756      1.00000
    303      -1.0604      1.00000
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    311      -0.9541      1.00000
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    315      -0.9045      1.00000
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    356       0.4462      1.00000
    357       0.4657      1.00000
    358       0.4895      1.00000
    359       0.4926      1.00000
    360       0.5356      1.00000
    361       0.5518      1.00000
    362       0.5610      1.00000
    363       0.5933      1.00000
    364       0.6285      1.00000
    365       0.6465      1.00000
    366       0.6658      1.00000
    367       0.6875      1.00000
    368       0.7182      1.00000
    369       0.7228      1.00000
    370       0.7471      1.00000
    371       0.7825      1.00000
    372       0.8011      1.00000
    373       0.8272      1.00000
    374       0.8446      1.00000
    375       0.9289      1.00000
    376       0.9372      1.00000
    377       0.9807      1.00000
    378       1.0335      1.00000
    379       1.0666      1.00000
    380       1.0755      1.00000
    381       1.0873      1.00000
    382       1.1299      1.00000
    383       1.1620      1.00000
    384       1.1831      1.00000
    385       1.1927      1.00000
    386       1.2188      1.00000
    387       1.2457      1.00000
    388       1.2632      1.00000
    389       1.2961      1.00000
    390       1.2979      1.00000
    391       1.3135      1.00000
    392       1.3224      1.00000
    393       1.3653      1.00000
    394       1.3714      1.00000
    395       1.3721      1.00000
    396       1.3920      1.00000
    397       1.3952      1.00000
    398       1.4008      1.00000
    399       1.4161      1.00000
    400       1.4219      1.00000
    401       1.4402      1.00000
    402       1.4462      1.00000
    403       1.4513      1.00000
    404       1.4866      1.00000
    405       1.5086      1.00000
    406       1.5457      1.00000
    407       1.5638      1.00000
    408       1.5912      1.00000
    409       1.6219      1.00000
    410       1.6466      1.00000
    411       1.6638      1.00000
    412       1.6775      1.00000
    413       1.7776      1.00000
    414       1.8628      1.00000
    415       1.9035      1.00000
    416       1.9428      1.00000
    417       1.9585      1.00000
    418       1.9742      1.00000
    419       1.9833      1.00000
    420       1.9887      1.00000
    421       2.0071      1.00000
    422       2.0267      1.00000
    423       2.0847      1.00000
    424       2.1324      1.00000
    425       2.1406      1.00000
    426       2.1605      1.00000
    427       5.0139      0.00000
    428       6.0212      0.00000
    429       6.3601      0.00000
    430       6.4582      0.00000
    431       6.7492      0.00000
    432       6.8921      0.00000
    433       6.9069      0.00000
    434       6.9252      0.00000
    435       6.9493      0.00000
    436       6.9580      0.00000
    437       6.9671      0.00000
    438       6.9777      0.00000
    439       6.9929      0.00000
    440       7.0576      0.00000
    441       7.0890      0.00000
    442       7.0946      0.00000
    443       7.0986      0.00000
    444       7.1115      0.00000
    445       7.1160      0.00000
    446       7.1315      0.00000
    447       7.1382      0.00000
    448       7.1522      0.00000
    449       7.1562      0.00000
    450       7.1751      0.00000
    451       7.1893      0.00000
    452       7.2006      0.00000
    453       7.2086      0.00000
    454       7.2264      0.00000
    455       7.2608      0.00000
    456       7.2669      0.00000
    457       7.2716      0.00000
    458       7.2757      0.00000
    459       7.2901      0.00000
    460       7.3064      0.00000
    461       7.3242      0.00000
    462       7.3520      0.00000
    463       7.3604      0.00000
    464       7.3889      0.00000
    465       7.3993      0.00000
    466       7.4236      0.00000
    467       7.4339      0.00000
    468       7.4408      0.00000
    469       7.4650      0.00000
    470       7.4700      0.00000
    471       7.4886      0.00000
    472       7.5085      0.00000
    473       7.5117      0.00000
    474       7.5409      0.00000
    475       7.5558      0.00000
    476       7.5620      0.00000
    477       7.5761      0.00000
    478       7.5959      0.00000
    479       7.6049      0.00000
    480       7.6102      0.00000
    481       7.6242      0.00000
    482       7.6286      0.00000
    483       7.6655      0.00000
    484       7.6743      0.00000
    485       7.6908      0.00000
    486       7.7195      0.00000
    487       7.7379      0.00000
    488       7.7637      0.00000
    489       7.7808      0.00000
    490       7.8678      0.00000
    491       7.8756      0.00000
    492       7.8791      0.00000
    493       7.8851      0.00000
    494       7.9094      0.00000
    495       7.9187      0.00000
    496       7.9507      0.00000
    497       7.9630      0.00000
    498       7.9687      0.00000
    499       7.9803      0.00000
    500       7.9931      0.00000
    501       8.0199      0.00000
    502       8.0422      0.00000
    503       8.0556      0.00000
    504       8.1054      0.00000
    505       8.1695      0.00000
    506       8.2443      0.00000
    507       8.2825      0.00000
    508       8.2857      0.00000
    509       8.3011      0.00000
    510       8.3436      0.00000
    511       8.3446      0.00000
    512       8.3782      0.00000
    513       8.3827      0.00000
    514       8.3880      0.00000
    515       8.4077      0.00000
    516       8.4266      0.00000
    517       8.4602      0.00000
    518       8.4737      0.00000
    519       8.4822      0.00000
    520       8.5053      0.00000
    521       8.5746      0.00000
    522       8.5959      0.00000
    523       8.5974      0.00000
    524       8.6542      0.00000
    525       8.6590      0.00000
    526       8.7334      0.00000
    527       8.8299      0.00000
    528       8.8465      0.00000
    529       8.8816      0.00000
    530       8.8989      0.00000
    531       8.9489      0.00000
    532       8.9804      0.00000
    533       9.0095      0.00000
    534       9.0265      0.00000
    535       9.0548      0.00000
    536       9.1110      0.00000
    537       9.1537      0.00000
    538       9.1906      0.00000
    539       9.1957      0.00000
    540       9.2224      0.00000
    541       9.2314      0.00000
    542       9.2644      0.00000
    543       9.2737      0.00000
    544       9.3538      0.00000
    545       9.3653      0.00000
    546       9.4968      0.00000
    547       9.5314      0.00000
    548       9.6920      0.00000
    549       9.7124      0.00000
    550       9.7834      0.00000
    551       9.8220      0.00000
    552       9.8257      0.00000
    553       9.8499      0.00000
    554       9.8903      0.00000
    555       9.9034      0.00000
    556       9.9194      0.00000
    557       9.9386      0.00000
    558       9.9669      0.00000
    559       9.9854      0.00000
    560      10.0122      0.00000
    561      10.0633      0.00000
    562      10.0681      0.00000
    563      10.0964      0.00000
    564      10.1463      0.00000
    565      10.1612      0.00000
    566      10.1986      0.00000
    567      10.2157      0.00000
    568      10.2296      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.841 -19.130   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.130   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.003   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.001  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.001   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.841 -19.129   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.129   7.103   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.506  -0.030   0.003
  0.009   0.003   0.042 -23.151  -0.001  -0.030   7.541   0.001
 -0.001  -0.000  -0.004  -0.001 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.506  -0.030   0.003   6.414   0.012  -0.001
 -0.010   0.001  -0.030   7.541   0.001   0.012   6.397  -0.000
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.000   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.024  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.051  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.041   0.521  -0.293   0.011  -0.316   0.026  -0.325   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.082   0.043   0.002   0.094  -0.004   0.072  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.017  -0.001   0.063  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.027  -0.456   0.213   0.010   0.455  -0.017   0.291  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.036   0.054  -0.005   0.302  -0.006   0.021  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.011  -0.036  -0.007   0.007
 -0.003  -0.041   0.005   0.002   0.020   0.027   0.010   0.046   3.167  -0.061   0.070   0.590   0.181  -1.891   0.036  -0.048
  0.038   0.521  -0.082   0.000   0.002  -0.456  -0.036   0.012  -0.061   4.310  -0.621  -0.045  -1.348   0.036  -2.683   0.388
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.054  -0.010   0.070  -0.621   8.542   0.048   0.525  -0.049   0.384  -5.563
 -0.000   0.011   0.002  -0.001   0.048   0.010  -0.005   0.313   0.590  -0.045   0.048   3.261   0.060  -0.376   0.027  -0.033
 -0.032  -0.316   0.094   0.063  -0.002   0.455   0.302  -0.011   0.181  -1.348   0.525   0.060  10.451  -0.124   0.878  -0.363
  0.003   0.026  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.891   0.036  -0.049  -0.376  -0.124   1.134  -0.022   0.034
 -0.034  -0.325   0.072  -0.002  -0.002   0.291   0.021  -0.007   0.036  -2.683   0.384   0.027   0.878  -0.022   1.696  -0.253
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.048   0.388  -5.563  -0.033  -0.363   0.034  -0.253   3.666
  0.000  -0.008  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.378   0.027  -0.033  -2.071  -0.040   0.244  -0.017   0.023
  0.027   0.199  -0.079  -0.055   0.002  -0.288  -0.208   0.007  -0.124   0.875  -0.365  -0.040  -6.928   0.087  -0.589   0.257
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.697  10.246
    2        2.255   6.326   1.791  10.372
    3        2.255   6.327   1.790  10.372
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.251   6.326   1.770  10.347
   10        2.235   6.315   1.674  10.224
   11        2.230   6.302   1.671  10.204
   12        2.230   6.321   1.627  10.178
   13        2.232   6.324   1.623  10.179
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.336   1.658  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.191
   22        2.228   6.315   1.619  10.162
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.649  10.209
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.618  10.160
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.626  10.177
   30        2.231   6.302   1.678  10.211
   31        2.230   6.320   1.619  10.169
   32        2.230   6.319   1.619  10.167
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.553   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.618   3.344   0.000   4.962
   46        1.596   3.498   0.000   5.094
   47        1.583   3.563   0.000   5.146
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.129
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.549   0.000   5.125
   62        1.576   3.551   0.000   5.127
   63        1.619   3.338   0.000   4.957
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.564   0.000   5.148
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.122
   76        1.576   3.550   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.577   3.554   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.578   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.291  57.817 725.940



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.008
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.008   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1200: real time    0.1200
    FORLOC:  cpu time    0.0344: real time    0.0344
    FORHF :  cpu time  111.9657: real time  115.2650
    FORNL :  cpu time    0.7905: real time    0.8358
    STRESS:  cpu time    2.4241: real time    2.5534
    FORCOR:  cpu time    0.3466: real time    1.6575
    FORHAR:  cpu time    0.0455: real time    0.0455
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21481.47992-21474.62870-14964.75381   211.76197   306.49880   287.83273
  Hartree  7278.46067  7283.25747 11519.98844    89.05441   190.43476   181.13236
  E(xc)   -3311.05468 -3311.04081 -3309.92501     0.37886     0.22578     0.19979
  Local     -79.68109   -91.13047-10784.56954  -277.52011  -488.66729  -461.27147
  n-local -1039.37562 -1039.35794 -1036.44811    -2.55156    -2.33537    -2.21797
  augment  2306.31877  2306.24348  2302.22217    -1.28203     0.20520     0.15448
  Kinetic 15836.49956 15835.69517 15789.90197   -19.28529    -4.52873    -4.03891
  Fock    -2681.50419 -2681.36621 -2681.42434    -0.68732    -0.98837    -0.89060
  -------------------------------------------------------------------------------------
  Total      -2.57328    -3.08478     4.23500    -0.13107     0.84478     0.90041
  in kB      -3.35784    -4.02529     5.52620    -0.17103     1.10235     1.17493
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.886E+02 -.543E+01   0.122E+02 -.894E+02 0.572E+01   0.908E-01 -.268E+01 -.555E+00   0.318E-02 -.691E-04 -.488E-02
   0.141E+02 -.192E+03 0.158E+02   -.143E+02 0.189E+03 -.172E+02   -.632E-01 -.205E+01 -.157E+01   0.134E-02 0.611E-02 0.247E-02
   0.191E+03 -.154E+02 -.181E+02   -.188E+03 0.155E+02 0.196E+02   0.201E+01 0.390E-01 0.158E+01   -.937E-02 0.300E-02 0.678E-02
   0.313E+02 0.528E+02 0.222E+01   -.314E+02 -.528E+02 -.219E+01   0.417E-01 -.156E-01 0.111E+00   0.328E-02 0.194E-02 -.231E-02
   0.447E+02 -.454E+02 -.752E+00   -.445E+02 0.451E+02 0.713E+00   0.310E+00 -.269E+00 0.251E-01   0.333E-02 0.820E-02 0.239E-02
   -.900E+02 0.948E+01 0.308E+01   0.908E+02 -.951E+01 -.349E+01   0.262E+01 -.591E-01 0.507E+00   -.772E-02 -.886E-02 0.711E-02
   -.174E+02 0.149E+02 0.217E+00   0.177E+02 -.152E+02 -.209E+00   0.308E+00 -.284E+00 0.247E-01   0.184E-02 0.513E-02 -.259E-02
   -.531E+02 -.312E+02 -.787E+00   0.531E+02 0.312E+02 0.711E+00   0.391E-01 0.828E-02 -.580E-01   0.811E-03 0.454E-02 -.898E-03
   0.151E+02 0.856E+01 -.296E+03   -.155E+02 -.781E+01 0.293E+03   -.360E+00 0.153E+01 -.157E+01   -.157E-02 -.339E-02 0.201E-02
   -.164E+01 0.797E+02 -.150E+03   0.148E+01 -.817E+02 0.151E+03   -.105E+00 -.168E+01 0.118E+01   -.323E-02 0.817E-02 -.423E-02
   -.168E+01 -.104E+03 -.429E+02   0.140E+01 0.101E+03 0.419E+02   -.202E+00 -.231E+01 -.158E+00   0.961E-02 0.297E-02 -.241E-02
   0.459E+02 -.308E+02 -.450E+02   -.459E+02 0.308E+02 0.452E+02   -.132E+00 0.123E-01 0.148E+00   -.154E-02 -.584E-02 -.642E-02
   0.427E+02 0.300E+02 -.632E+02   -.429E+02 -.301E+02 0.629E+02   -.346E-01 -.134E+00 -.385E+00   -.990E-02 -.134E-02 0.764E-03
   0.247E+02 0.469E+01 -.183E+02   -.246E+02 -.470E+01 0.183E+02   0.118E+00 -.819E-01 -.446E-02   0.131E-01 0.767E-02 0.532E-02
   -.467E+02 -.214E+02 -.304E+02   0.466E+02 0.214E+02 0.309E+02   -.312E-01 0.193E-01 0.345E+00   0.200E-02 -.308E-04 0.212E-02
   -.211E+02 0.217E+02 -.313E+02   0.213E+02 -.218E+02 0.312E+02   0.530E-01 -.139E+00 -.633E-01   -.203E-02 0.286E-02 0.464E-02
   -.235E+02 0.675E-01 -.116E+02   0.235E+02 -.467E-01 0.116E+02   -.242E-01 -.995E-01 0.101E+00   0.118E-01 0.945E-02 0.812E-02
   0.289E+02 -.301E+02 -.386E+00   -.282E+02 0.293E+02 0.382E+00   0.568E+00 -.570E+00 -.710E-01   -.796E-02 0.193E-02 0.108E-02
   -.116E+01 0.208E+02 0.691E+01   0.567E+00 -.199E+02 -.648E+01   -.953E+00 0.611E+00 0.288E+00   -.738E-02 0.330E-02 0.105E-02
   0.221E+02 -.410E+01 -.440E+01   -.220E+02 0.409E+01 0.439E+01   0.656E-01 -.116E+00 0.114E+00   0.635E-02 0.359E-02 0.388E-02
   0.723E+01 -.231E+02 0.422E+01   -.716E+01 0.230E+02 -.414E+01   0.129E+00 -.553E-01 -.157E+00   -.104E-01 0.166E-02 0.149E-02
   0.326E+01 0.233E+02 0.171E+02   -.334E+01 -.230E+02 -.169E+02   -.128E+00 0.207E+00 0.152E+00   -.412E-02 -.488E-03 0.445E-02
   0.559E+00 0.168E+00 0.147E+00   -.465E+00 -.304E+00 -.152E+00   0.863E-01 -.115E-01 0.176E-01   0.288E-02 0.837E-02 -.178E-02
   -.178E+02 -.755E+00 -.542E+01   0.169E+02 0.134E+01 0.501E+01   -.658E+00 0.816E+00 -.269E+00   -.882E-02 0.139E-02 0.300E-02
   -.268E+01 0.447E+01 0.820E+00   0.290E+01 -.470E+01 -.807E+00   0.112E+00 -.178E+00 0.553E-03   -.603E-02 0.301E-02 0.686E-02
   -.231E+02 -.786E+00 -.161E+02   0.228E+02 0.859E+00 0.158E+02   -.189E+00 0.833E-01 -.151E+00   0.535E-02 0.618E-02 -.157E-02
   -.996E+01 -.147E+02 0.295E+03   0.919E+01 0.152E+02 -.293E+03   -.148E+01 0.315E+00 0.147E+01   -.391E-02 -.645E-02 0.180E-02
   0.215E+02 0.495E+02 0.324E+02   -.215E+02 -.494E+02 -.329E+02   0.545E-01 0.348E-01 -.324E+00   0.419E-02 -.290E-02 -.110E-01
   0.294E+02 -.465E+02 0.473E+02   -.294E+02 0.464E+02 -.475E+02   0.216E-01 0.809E-01 -.128E+00   0.741E-02 -.359E-02 -.137E-02
   0.110E+03 0.809E+00 0.423E+02   -.107E+03 -.567E+00 -.413E+02   0.242E+01 0.200E+00 0.105E+00   -.651E-03 -.414E-02 -.626E-02
   -.346E+00 0.247E+02 0.102E+02   0.371E+00 -.246E+02 -.102E+02   0.128E+00 0.232E-01 -.151E+00   -.308E-02 -.548E-02 -.576E-02
   -.372E+01 -.245E+02 0.179E+02   0.372E+01 0.243E+02 -.179E+02   0.113E+00 -.101E+00 -.780E-02   0.204E-02 -.634E-02 -.355E-02
   -.842E+02 0.118E+01 0.148E+03   0.861E+02 -.102E+01 -.150E+03   0.165E+01 0.692E-01 -.122E+01   -.381E-02 -.450E-02 0.937E-02
   -.223E+02 0.202E+02 0.326E+02   0.224E+02 -.204E+02 -.325E+02   0.272E+00 -.220E+00 0.778E-01   0.335E-02 -.241E-03 -.279E-02
   -.294E+02 -.397E+02 0.626E+02   0.296E+02 0.399E+02 -.623E+02   0.176E+00 0.795E-01 0.374E+00   0.417E-02 -.347E-02 0.367E-03
   0.935E+01 0.857E+01 -.133E+03   -.966E+01 -.766E+01 0.137E+03   0.278E+00 -.798E+00 -.336E+01   -.614E-02 -.814E-03 -.950E-02
   0.104E+01 0.915E+02 0.766E+02   -.119E+01 -.100E+03 -.837E+02   0.136E+00 0.784E+01 0.620E+01   0.111E-02 0.483E-02 -.612E-02
   0.926E+01 -.379E+02 0.671E+02   -.931E+01 0.357E+02 -.754E+02   0.510E-01 0.201E+01 0.721E+01   0.111E-02 0.583E-02 0.219E-02
   0.502E+02 -.449E+01 0.626E+02   -.514E+02 0.451E+01 -.701E+02   0.101E+01 -.144E-01 0.655E+01   -.304E-02 -.318E-02 -.123E-02
   0.108E+02 0.180E+02 0.855E+02   -.105E+02 -.186E+02 -.927E+02   -.298E+00 0.511E+00 0.625E+01   -.116E-02 0.218E-02 0.873E-03
   0.787E+01 -.102E+02 0.884E+02   -.696E+01 0.101E+02 -.958E+02   -.802E+00 0.136E+00 0.645E+01   0.185E-02 0.645E-03 -.955E-03
   -.329E+02 0.435E+01 0.718E+02   0.330E+02 -.437E+01 -.787E+02   -.122E+00 0.187E-01 0.599E+01   0.150E-02 -.453E-02 0.454E-03
   -.110E+02 0.141E+02 0.946E+02   0.111E+02 -.147E+02 -.102E+03   -.816E-01 0.574E+00 0.649E+01   -.739E-03 0.167E-02 0.907E-02
   -.156E+02 -.125E+02 0.923E+02   0.153E+02 0.124E+02 -.999E+02   0.290E+00 0.772E-01 0.663E+01   0.224E-02 0.476E-02 0.552E-02
   0.180E+03 0.782E+02 -.979E+01   -.219E+03 -.115E+03 0.504E+01   0.346E+02 0.320E+02 0.416E+01   0.118E-01 -.984E-03 -.839E-02
   -.259E+02 0.277E+03 -.178E+03   0.267E+02 -.296E+03 0.191E+03   -.651E+00 0.165E+02 -.110E+02   -.735E-03 -.139E-02 -.347E-02
   -.171E+00 0.545E+02 -.748E+02   0.179E+00 -.643E+02 0.799E+02   0.194E-02 0.852E+01 -.441E+01   -.747E-03 -.452E-03 0.174E-03
   0.633E+02 -.305E+02 -.122E+03   -.657E+02 0.298E+02 0.130E+03   0.216E+01 0.613E+00 -.682E+01   -.385E-02 -.152E-02 0.584E-03
   0.858E+02 0.388E+02 -.121E+03   -.890E+02 -.383E+02 0.128E+03   0.289E+01 -.464E+00 -.615E+01   -.892E-02 -.162E-03 0.428E-02
   0.185E+02 0.779E+01 -.101E+03   -.192E+02 -.854E+01 0.108E+03   0.603E+00 0.669E+00 -.646E+01   0.482E-02 -.151E-04 0.153E-02
   -.318E+02 -.232E+02 -.107E+03   0.305E+02 0.238E+02 0.115E+03   0.118E+01 -.462E+00 -.666E+01   -.947E-02 -.393E-03 0.368E-02
   -.189E+02 0.281E+02 -.103E+03   0.178E+02 -.287E+02 0.110E+03   0.946E+00 0.562E+00 -.605E+01   -.143E-02 -.187E-02 0.124E-02
   -.153E+02 0.386E+01 -.106E+03   0.155E+02 -.457E+01 0.113E+03   -.121E+00 0.598E+00 -.676E+01   0.535E-03 0.417E-02 0.479E-02
   -.100E+02 -.913E+01 0.138E+03   0.911E+01 0.942E+01 -.143E+03   0.822E+00 -.236E+00 0.387E+01   -.172E-02 -.625E-02 0.529E-02
   -.729E+01 0.328E+02 -.702E+02   0.762E+01 -.329E+02 0.769E+02   -.267E+00 0.752E-01 -.585E+01   0.378E-02 -.623E-02 -.517E-02
   0.278E+01 -.497E+02 -.622E+02   -.266E+01 0.508E+02 0.697E+02   -.956E-01 -.966E+00 -.650E+01   0.793E-03 -.524E-03 -.162E-02
   0.357E+02 -.851E+01 -.668E+02   -.331E+02 0.850E+01 0.750E+02   -.232E+01 0.573E-02 -.714E+01   -.851E-02 -.169E-02 -.117E-01
   0.118E+02 0.162E+02 -.926E+02   -.115E+02 -.158E+02 0.100E+03   -.228E+00 -.321E+00 -.666E+01   0.258E-02 0.169E-02 -.350E-02
   0.997E+01 -.868E+01 -.884E+02   -.971E+01 0.780E+01 0.958E+02   -.237E+00 0.760E+00 -.646E+01   -.124E-02 0.163E-02 -.191E-02
   -.929E+02 -.108E+01 -.754E+02   0.102E+03 0.118E+01 0.824E+02   -.809E+01 -.853E-01 -.611E+01   -.201E-02 -.330E-02 -.120E-02
   -.163E+02 0.116E+02 -.954E+02   0.172E+02 -.118E+02 0.103E+03   -.805E+00 0.110E+00 -.663E+01   -.670E-03 0.186E-02 -.107E-02
   -.197E+02 -.949E+01 -.865E+02   0.204E+02 0.907E+01 0.938E+02   -.628E+00 0.384E+00 -.635E+01   0.142E-02 -.161E-02 -.129E-02
   -.804E+02 -.184E+03 -.132E+01   0.117E+03 0.225E+03 0.632E+01   -.316E+02 -.353E+02 -.433E+01   -.482E-02 -.333E-02 -.512E-02
   0.230E+02 0.331E+02 0.107E+03   -.235E+02 -.319E+02 -.115E+03   0.395E+00 -.108E+01 0.662E+01   -.706E-03 0.440E-02 0.167E-02
   0.302E+02 -.636E+02 0.120E+03   -.295E+02 0.661E+02 -.128E+03   -.607E+00 -.215E+01 0.683E+01   0.382E-02 -.370E-02 0.338E-03
   -.502E+02 0.386E+00 0.736E+02   0.597E+02 -.479E+00 -.786E+02   -.827E+01 0.720E-01 0.439E+01   0.121E-02 0.545E-02 0.169E-02
   -.386E+01 0.147E+02 0.106E+03   0.463E+01 -.149E+02 -.114E+03   -.682E+00 0.119E+00 0.683E+01   0.208E-03 -.790E-02 -.339E-02
   -.845E+01 -.189E+02 0.101E+03   0.933E+01 0.196E+02 -.109E+03   -.759E+00 -.649E+00 0.653E+01   -.963E-03 0.491E-02 -.211E-02
   -.276E+03 0.259E+02 0.178E+03   0.295E+03 -.267E+02 -.191E+03   -.164E+02 0.737E+00 0.110E+02   0.351E-03 -.422E-02 0.365E-03
   -.296E+02 0.192E+02 0.102E+03   0.305E+02 -.182E+02 -.109E+03   -.729E+00 -.877E+00 0.605E+01   0.112E-02 0.301E-03 -.219E-02
   -.386E+02 -.875E+02 0.121E+03   0.382E+02 0.910E+02 -.128E+03   0.407E+00 -.303E+01 0.613E+01   0.114E-02 0.113E-01 -.277E-03
   0.248E+01 -.481E+02 0.173E+03   -.171E+01 0.496E+02 -.183E+03   -.662E+00 -.136E+01 0.844E+01   0.465E-02 -.585E-02 -.141E-02
   -.135E+02 0.345E+02 0.163E+03   0.153E+02 -.342E+02 -.171E+03   -.160E+01 -.282E+00 0.671E+01   0.534E-02 -.422E-02 -.257E-02
   0.122E+02 -.103E+00 0.104E+03   -.124E+02 0.531E+00 -.110E+03   0.175E+00 -.364E+00 0.532E+01   0.250E-02 -.865E-03 -.457E-02
   0.345E+02 -.215E+02 0.125E+03   -.368E+02 0.215E+02 -.133E+03   0.204E+01 0.207E-01 0.709E+01   -.104E-02 -.404E-03 -.101E-01
   0.384E+02 0.157E+02 0.107E+03   -.409E+02 -.152E+02 -.113E+03   0.223E+01 -.453E+00 0.572E+01   -.107E-02 0.150E-02 -.534E-02
   0.518E-01 0.258E+01 0.102E+03   -.339E+00 -.269E+01 -.109E+03   0.259E+00 0.118E+00 0.602E+01   -.531E-02 0.660E-02 -.175E-02
   -.169E+02 -.309E+02 0.158E+03   0.160E+02 0.319E+02 -.166E+03   0.814E+00 -.900E+00 0.759E+01   -.498E-02 -.420E-02 0.391E-02
   -.725E+00 0.319E+02 0.129E+03   -.118E+01 -.327E+02 -.135E+03   0.168E+01 0.655E+00 0.553E+01   -.396E-02 -.402E-02 -.867E-03
   -.899E+01 0.222E+01 0.114E+03   0.893E+01 -.236E+01 -.121E+03   0.513E-01 0.123E+00 0.677E+01   0.216E-02 0.443E-02 0.199E-02
   -.201E+02 -.904E+01 -.133E+03   0.216E+02 0.966E+01 0.148E+03   -.133E+01 -.520E+00 -.128E+02   -.190E-02 -.121E-01 0.194E-02
   0.540E+01 0.632E+01 -.740E+02   -.523E+01 -.571E+01 0.788E+02   -.151E+00 -.538E+00 -.423E+01   0.172E-02 -.322E-02 0.103E-02
   0.117E+02 0.404E+01 -.883E+02   -.118E+02 -.517E+01 0.946E+02   0.896E-01 0.989E+00 -.542E+01   0.857E-03 0.382E-03 -.403E-02
   0.222E+02 -.758E+01 -.924E+02   -.231E+02 0.792E+01 0.101E+03   0.749E+00 -.290E+00 -.717E+01   0.195E-02 -.750E-02 0.973E-04
   -.555E+01 0.669E+01 -.911E+02   0.613E+01 -.640E+01 0.978E+02   -.518E+00 -.266E+00 -.577E+01   -.195E-02 0.109E-02 0.962E-03
   -.520E+01 -.312E+01 -.993E+02   0.559E+01 0.301E+01 0.107E+03   -.348E+00 0.894E-01 -.653E+01   0.600E-02 0.739E-03 -.309E-02
   0.165E+00 -.153E+02 -.647E+02   -.265E+00 0.168E+02 0.696E+02   0.746E-01 -.128E+01 -.428E+01   0.488E-02 -.568E-02 0.529E-03
   -.476E+01 0.929E+01 -.102E+03   0.474E+01 -.965E+01 0.110E+03   0.169E-01 0.308E+00 -.658E+01   0.424E-02 0.106E-02 0.504E-02
   -.631E+01 -.166E+02 -.115E+03   0.617E+01 0.181E+02 0.124E+03   0.115E+00 -.136E+01 -.779E+01   -.880E-03 0.102E-02 0.403E-02
   0.466E+02 -.284E+01 -.170E+03   -.482E+02 0.201E+01 0.180E+03   0.145E+01 0.729E+00 -.834E+01   -.326E-02 -.296E-02 -.325E-06
   0.309E+02 0.164E+02 -.159E+03   -.321E+02 -.154E+02 0.167E+03   0.987E+00 -.802E+00 -.772E+01   0.149E-02 0.306E-02 0.309E-02
   0.205E+02 -.329E+02 -.125E+03   -.205E+02 0.352E+02 0.133E+03   -.887E-02 -.201E+01 -.703E+01   0.291E-02 0.309E-02 -.124E-02
   0.962E+00 -.128E+02 -.103E+03   -.150E+01 0.130E+02 0.109E+03   0.483E+00 -.209E+00 -.528E+01   -.281E-02 -.369E-02 0.708E-03
   0.177E+00 0.884E+01 -.112E+03   -.309E+00 -.879E+01 0.120E+03   0.117E+00 -.476E-01 -.660E+01   0.284E-03 0.550E-02 0.663E-02
   -.308E+01 -.495E+00 -.103E+03   0.324E+01 0.834E+00 0.110E+03   -.149E+00 -.314E+00 -.610E+01   0.147E-02 0.711E-02 0.175E-01
   -.320E+02 0.126E+02 -.163E+03   0.315E+02 -.144E+02 0.171E+03   0.386E+00 0.158E+01 -.670E+01   -.801E-03 -.399E-02 0.365E-02
   -.299E+02 -.108E+01 -.129E+03   0.304E+02 0.305E+01 0.136E+03   -.440E+00 -.173E+01 -.562E+01   -.304E-02 0.402E-02 -.320E-02
   -.157E+02 -.358E+02 -.106E+03   0.153E+02 0.381E+02 0.112E+03   0.369E+00 -.209E+01 -.563E+01   0.657E-03 0.237E-02 0.120E-02
   0.822E+01 0.215E+02 0.134E+03   -.888E+01 -.233E+02 -.149E+03   0.591E+00 0.155E+01 0.128E+02   -.157E-02 -.414E-02 -.386E-02
   0.173E+02 -.282E+01 0.662E+02   -.191E+02 0.316E+01 -.712E+02   0.158E+01 -.292E+00 0.438E+01   0.270E-02 0.258E-02 0.133E-03
   0.633E+01 -.191E+02 0.930E+02   -.650E+01 0.198E+02 -.101E+03   0.152E+00 -.634E+00 0.713E+01   0.973E-03 0.121E-02 -.213E-02
   -.451E+01 -.106E+02 0.888E+02   0.564E+01 0.104E+02 -.950E+02   -.982E+00 0.107E+00 0.538E+01   0.343E-03 -.197E-02 0.122E-02
   0.198E+02 0.800E+01 0.117E+03   -.217E+02 -.795E+01 -.125E+03   0.163E+01 -.332E-01 0.779E+01   -.670E-03 -.127E-02 0.108E-02
   0.269E+01 0.591E+01 0.994E+02   -.251E+01 -.634E+01 -.107E+03   -.177E+00 0.373E+00 0.654E+01   -.234E-03 0.483E-02 0.304E-02
   -.463E+01 -.612E+01 0.731E+02   0.386E+01 0.600E+01 -.779E+02   0.667E+00 0.107E+00 0.417E+01   0.358E-02 0.970E-03 -.263E-02
   -.849E+01 0.709E+01 0.102E+03   0.868E+01 -.726E+01 -.109E+03   -.155E+00 0.158E+00 0.647E+01   0.162E-02 -.997E-03 0.171E-02
   -.739E+01 0.569E+01 0.907E+02   0.723E+01 -.623E+01 -.973E+02   0.124E+00 0.475E+00 0.575E+01   -.123E-02 0.195E-02 0.449E-02
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.274E+02 -.807E+00   0.221E-12 -.338E-13 -.966E-12   -.107E+02 0.111E+02 0.313E+00   -.540E-02 0.203E-01 0.794E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02373      5.49233      2.37553        -0.011694      0.035291      0.019002
      0.01284      9.19855      2.42771         0.009232     -0.009094     -0.015585
      4.03183      1.89819      2.34668         0.043736      0.007420     -0.003461
      3.79020      5.65607      2.39250        -0.006676     -0.010409      0.002671
      3.79947      9.43472      2.38917         0.008909     -0.002081      0.000893
      7.73273      1.89419      2.40029        -0.011757     -0.014397     -0.022386
      7.58614      5.65215      2.39169         0.017666      0.003419      0.003405
      7.57904      9.44882      2.38838        -0.010373     -0.002939     -0.033983
     11.27596      0.04110      9.31527         0.005376      0.002383     -0.008099
     11.29342      3.60152      0.06409         0.005212     -0.027492     -0.010515
     -0.00621      7.46776     -0.01386        -0.038991     -0.005859      0.009971
      3.77555      0.00084     -0.00785         0.001546     -0.003284      0.003518
      3.76619      3.77882      9.55756         0.004833     -0.019217      0.021760
      3.79669      7.55236      0.00434        -0.000903      0.012347      0.004722
      7.52916      0.01019      0.00223         0.004632     -0.014988      0.002663
      7.55533      3.77294     -0.00609         0.015009      0.001132     -0.020713
      7.56223      7.55424      0.01170        -0.035422      0.002601     -0.001060
      1.95458     11.26448      7.17761         0.012751     -0.026989      0.013007
      1.83304      3.87828      7.25344        -0.010008     -0.018718      0.004433
      1.90321      7.56256      7.21328        -0.008587      0.028011      0.007434
      5.65667      0.00865      7.14108         0.017812      0.006704      0.026110
      5.64871      3.80171      7.18836         0.018392      0.005263      0.011639
      5.68176      7.55462      7.17968         0.000922     -0.011753     -0.005344
      9.34173      0.06175      7.10495        -0.005446      0.008345      0.010218
      9.43334      3.78143      7.17942         0.013900     -0.004333     -0.013589
      9.43185      7.56968      7.16565        -0.008989     -0.007647     -0.021935
      1.86685      1.94284      5.04200        -0.017351      0.009561     -0.020012
      1.90867      5.69026      4.77777        -0.013966     -0.001244     -0.039249
      1.91225      9.44275      4.78418        -0.008691      0.001027     -0.009113
      5.77178      1.91679      4.79246         0.030900      0.007945     -0.033804
      5.68449      5.67110      4.76669         0.021827      0.012158      0.015793
      5.68248      9.43497      4.77280        -0.020717     -0.004206     -0.011312
      9.63398      1.92279      4.70979         0.011932      0.022187      0.021335
      9.47078      5.65722      4.78631        -0.008856      0.028577      0.002953
      9.45830      9.45611      4.79863         0.004477     -0.013263      0.018871
     11.28625      1.80112      0.09115         0.004285     -0.008081      0.021058
     -0.00711      5.70974      0.35818         0.006648      0.018852     -0.005025
     -0.01084      9.65199      0.64259         0.009562      0.003711      0.007856
      3.78989      1.89023      0.36507         0.005903      0.001675      0.007034
      3.79349      5.67456      0.41501        -0.010679      0.001725      0.004752
      3.82527      9.44353      0.41851        -0.010181     -0.002062     -0.008681
      7.59900      1.89187      0.40529         0.000970      0.001263      0.002322
      7.56789      5.67609      0.41352        -0.009335      0.003785     -0.007013
      7.53641      9.44551      0.41346        -0.014777     -0.007276      0.000623
      0.51701      0.53266      2.29127         0.108379      0.128138      0.036301
      0.06198      3.78623      1.89932         0.006449     -0.030406      0.024373
      0.01202      7.49707      2.00249         0.007512      0.008683     -0.001142
      3.74426      0.02404      1.96318         0.000783     -0.001854      0.028731
      3.72444      3.76127      1.97450         0.023388     -0.018128      0.006982
      3.76811      7.55916      1.98782        -0.004550      0.007988      0.006103
      7.55818      0.00711      1.96471         0.015897     -0.008331      0.003133
      7.58017      3.78080      1.97879         0.008777     -0.002390      0.016735
      7.58512      7.56387      1.99138        -0.006776     -0.018567     -0.004922
      0.11312      1.92990      4.66256         0.018814      0.003948     -0.005967
      0.02222      5.62202      4.37382         0.024052      0.001530      0.009843
      0.02174      9.43212      4.41143         0.003599     -0.004583     -0.005905
      3.56051      1.91362      4.12260         0.005635     -0.009991      0.009747
      3.79081      5.69350      4.36557        -0.013339      0.008123      0.005346
      3.78962      9.40378      4.36047        -0.019901      0.000753     -0.000904
      7.52579      1.91508      4.42678        -0.043679      0.002778      0.003982
      7.56069      5.65750      4.36829        -0.023120      0.003850     -0.011716
      7.55769      9.43412      4.36243         0.025773      0.015582      0.001384
      1.35605      1.38438      2.44159        -0.112874     -0.121569     -0.004052
      1.90780      5.66468      2.81416         0.008285     -0.005330     -0.003124
      1.88770      9.48384      2.81037        -0.005347      0.003013      0.008784
      5.73373      1.89818      2.78238        -0.022756     -0.007551      0.003193
      5.67310      5.65117      2.78974        -0.007043      0.005526     -0.001195
      5.67228      9.46865      2.79015         0.005972     -0.004801     -0.000161
      9.43982      1.84140      2.87586         0.014389     -0.001369     -0.026900
      9.45429      5.64361      2.79854        -0.002601     -0.004010      0.005656
      9.47307      9.51434      2.80348        -0.008885     -0.013373     -0.013499
      1.94875     -0.00928      5.23160         0.011369      0.020330     -0.019433
      1.95327      3.82993      5.26565        -0.002213     -0.008532      0.021843
      1.89684      7.55617      5.21251        -0.002285      0.009810     -0.010717
      5.60325      0.01648      5.16952         0.006648      0.007443     -0.002308
      5.59806      3.78400      5.18282         0.007297     -0.016681     -0.003935
      5.67348      7.55306      5.19182        -0.000315      0.029908      0.003084
      9.43614      0.02206      5.16951         0.004386     -0.004086     -0.024506
      9.43555      3.78661      5.19542         0.004979     -0.006057     -0.005723
      9.45699      7.55452      5.18112        -0.007856      0.006796      0.017377
      1.95129      1.89976      6.87104        -0.007999      0.019786     -0.008057
      1.88619      5.70783      6.81172        -0.000872     -0.011975      0.008666
      1.92377      9.42289      6.78018         0.011770      0.009909      0.014765
      5.64386      1.90376      6.74470        -0.002064     -0.001731     -0.002970
      5.69136      5.67172      6.75781        -0.013854     -0.013575      0.008615
      5.68690      9.43962      6.74910        -0.001942      0.000550     -0.001531
      9.43318      1.90122      6.80019        -0.008194     -0.003389      0.005740
      9.44095      5.68149      6.76233         0.003648     -0.000978     -0.009455
      9.40425      9.44085      6.74059        -0.006127      0.007637     -0.001954
      1.90722     -0.04356      9.12996         0.011815      0.003165     -0.007719
      1.87935      3.79572      9.18936        -0.001318     -0.002964     -0.012620
      1.89383      7.62677      9.18408        -0.001446     -0.009090      0.015642
      5.66544      0.01965      9.14237         0.005088     -0.005618      0.007483
      5.66846      3.78107      9.17439        -0.000911      0.001110      0.006832
      5.67786      7.56482      9.16586        -0.013471     -0.014660     -0.009890
      9.39137     11.27737      9.09170        -0.007145      0.002723      0.003559
      9.43206      3.79950      9.16006         0.000713     -0.006642      0.005072
      9.44609      7.62864      9.17409         0.022906     -0.002143      0.003970
     -0.00035     11.26311      7.48874         0.004317      0.026539      0.008210
     -0.00142      3.79947      7.55452         0.021363     -0.000455     -0.002003
      0.00483      7.57569      7.61252         0.000733      0.003555     -0.004966
      3.79650     11.29711      7.57584         0.002860      0.000308     -0.019697
      3.78329      3.82187      7.61727        -0.024454      0.006231     -0.020664
      3.79392      7.54183      7.60689        -0.031626      0.001215     -0.003709
      7.51418      0.02322      7.54349         0.005193     -0.001645     -0.003778
      7.53836      3.78106      7.59435         0.014029      0.001334      0.000513
      7.56158      7.54060      7.59971        -0.024889      0.004167      0.000292
 -----------------------------------------------------------------------------------
    total drift:                               -0.001932     -0.029211     -0.096801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28032526 eV

  energy  without entropy=    -1176.28032526  energy(sigma->0) =    -1176.28032526
 
 d Force = 0.7849119E-04[ 0.792E-05, 0.149E-03]  d Energy = 0.5964348E-04 0.188E-04
 d Force = 0.1500495E+00[ 0.149E+00, 0.151E+00]  d Ewald  = 0.1500455E+00 0.402E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7884: real time    2.7914


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0474
    FEWALD:  cpu time    0.0026: real time    0.0029

 real space projection operators:
  total allocation   :      26264.41 KBytes
  max/ min on nodes  :       2202.69       2179.89

    ORTHCH:  cpu time    0.3247: real time    0.3312
     LOOP+:  cpu time  366.1678: real time  373.5602


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3172
    SETDIJ:  cpu time    2.4289: real time    2.4308
     EDDAV:  cpu time   57.7874: real time   59.1756
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1216
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.6558: real time   62.0476

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3389919E-02  (-0.1897363E-01)
 number of electron     851.9999984 magnetization      -0.0000000
 augmentation part      163.9825181 magnetization       0.0003316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.03960689
  -Hartree energ DENC   =    -26081.85275139
  -exchange      EXHF   =      2658.00410008
  -V(xc)+E(xc)   XCENC  =      3214.40766978
  PAW double counting   =    104460.58058425  -103500.21345029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.98060575
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27693732 eV

  energy without entropy =    -1176.27693732  energy(sigma->0) =    -1176.27693732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3217
    SETDIJ:  cpu time    2.4339: real time    2.4391
     EDDAV:  cpu time   57.1038: real time   57.3693
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1194
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.9792: real time   60.2517

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.3898565E-02  (-0.2053068E-02)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9820815 magnetization       0.0003206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.03960689
  -Hartree energ DENC   =    -26081.90611156
  -exchange      EXHF   =      2658.01516340
  -V(xc)+E(xc)   XCENC  =      3214.41072101
  PAW double counting   =    104461.71504318  -103501.34511382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.94805410
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28083589 eV

  energy without entropy =    -1176.28083589  energy(sigma->0) =    -1176.28083589
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3174
    SETDIJ:  cpu time    2.4224: real time    2.4317
     EDDAV:  cpu time   59.9695: real time   60.5992
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1249: real time    0.1251
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.8359: real time   63.4756

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2865442E-03  (-0.1949691E-03)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9816161 magnetization       0.0003163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.03960689
  -Hartree energ DENC   =    -26081.95489988
  -exchange      EXHF   =      2658.01708009
  -V(xc)+E(xc)   XCENC  =      3214.41291158
  PAW double counting   =    104462.68604915  -103502.31188998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90788939
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28112243 eV

  energy without entropy =    -1176.28112243  energy(sigma->0) =    -1176.28112243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3201
    SETDIJ:  cpu time    2.4439: real time    2.4459
     EDDAV:  cpu time   57.6975: real time   59.2583
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1173: real time    0.1198
    MIXING:  cpu time    0.0013: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   60.5805: real time   62.1471

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.1029212E-04  (-0.1155791E-04)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9815016 magnetization       0.0003154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.03960689
  -Hartree energ DENC   =    -26081.97606488
  -exchange      EXHF   =      2658.01536709
  -V(xc)+E(xc)   XCENC  =      3214.41369676
  PAW double counting   =    104463.29416735  -103502.91417057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89162388
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28111214 eV

  energy without entropy =    -1176.28111214  energy(sigma->0) =    -1176.28111214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3213
    SETDIJ:  cpu time    2.4260: real time    2.4501
     EDDAV:  cpu time   56.9639: real time   57.3761
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.7083: real time   60.1484

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3397246E-05  (-0.1937081E-05)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9815016 magnetization       0.0003154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.03960689
  -Hartree energ DENC   =    -26081.98439478
  -exchange      EXHF   =      2658.01442578
  -V(xc)+E(xc)   XCENC  =      3214.41390147
  PAW double counting   =    104463.66341016  -103503.27919931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88676805
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28110874 eV

  energy without entropy =    -1176.28110874  energy(sigma->0) =    -1176.28110874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0860       2 -72.0748       3 -72.0797       4 -72.4824       5 -72.5208
       6 -72.0997       7 -72.4345       8 -72.4847       9 -72.0342      10 -72.0393
      11 -72.4216      12 -72.4920      13 -72.4263      14 -72.4991      15 -72.4560
      16 -72.4064      17 -72.4541      18 -72.4679      19 -72.3545      20 -72.4696
      21 -72.4721      22 -72.4599      23 -72.5152      24 -72.3633      25 -72.3706
      26 -72.4645      27 -72.0180      28 -72.4532      29 -72.4968      30 -72.4134
      31 -72.4517      32 -72.5006      33 -72.0521      34 -72.3966      35 -72.4308
      36 -63.8520      37 -64.0942      38 -64.1352      39 -64.1372      40 -64.1662
      41 -64.1801      42 -64.0851      43 -64.1045      44 -64.1089      45 -68.9231
      46 -63.8919      47 -64.6564      48 -64.2047      49 -64.1468      50 -64.1774
      51 -64.1361      52 -64.1024      53 -64.1169      54 -63.8663      55 -64.0770
      56 -64.1375      57 -64.1378      58 -64.1169      59 -64.1861      60 -64.1249
      61 -64.1004      62 -64.1741      63 -68.9244      64 -64.1283      65 -64.1988
      66 -64.6721      67 -64.1244      68 -64.1791      69 -63.9026      70 -64.0886
      71 -64.1557      72 -64.2039      73 -64.1399      74 -64.1387      75 -64.1828
      76 -64.1496      77 -64.1493      78 -64.1224      79 -64.0271      80 -64.0664
      81 -64.4213      82 -64.2506      83 -64.3191      84 -64.1957      85 -64.1640
      86 -64.1923      87 -63.9718      88 -64.0544      89 -64.0987      90 -64.1929
      91 -64.1095      92 -64.1750      93 -64.1299      94 -64.0884      95 -64.1552
      96 -64.1515      97 -64.0169      98 -64.1446      99 -64.4351     100 -63.9759
     101 -64.1979     102 -64.3154     103 -64.0916     104 -64.1826     105 -64.2521
     106 -64.0572     107 -64.1697
 
 
 
 E-fermi :   2.3980     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3980088024

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4920      1.00000
      2     -58.4791      1.00000
      3     -58.4680      1.00000
      4     -58.4669      1.00000
      5     -58.4611      1.00000
      6     -58.4573      1.00000
      7     -58.4465      1.00000
      8     -58.4453      1.00000
      9     -58.4442      1.00000
     10     -58.4390      1.00000
     11     -58.4367      1.00000
     12     -58.4295      1.00000
     13     -58.4266      1.00000
     14     -58.4149      1.00000
     15     -58.4134      1.00000
     16     -58.4121      1.00000
     17     -58.4092      1.00000
     18     -58.3999      1.00000
     19     -58.3960      1.00000
     20     -58.3937      1.00000
     21     -58.3923      1.00000
     22     -58.3889      1.00000
     23     -58.3652      1.00000
     24     -58.3571      1.00000
     25     -58.3398      1.00000
     26     -58.3314      1.00000
     27     -58.3239      1.00000
     28     -58.1287      1.00000
     29     -58.1250      1.00000
     30     -58.0987      1.00000
     31     -58.0862      1.00000
     32     -58.0712      1.00000
     33     -58.0577      1.00000
     34     -58.0359      1.00000
     35     -58.0212      1.00000
     36     -33.3149      1.00000
     37     -33.2912      1.00000
     38     -33.2799      1.00000
     39     -33.2606      1.00000
     40     -33.2584      1.00000
     41     -33.2563      1.00000
     42     -33.2343      1.00000
     43     -33.2298      1.00000
     44     -33.2109      1.00000
     45     -33.2094      1.00000
     46     -33.2052      1.00000
     47     -33.2037      1.00000
     48     -33.1996      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1709      1.00000
     52     -33.1640      1.00000
     53     -33.1598      1.00000
     54     -33.1500      1.00000
     55     -33.1399      1.00000
     56     -33.1320      1.00000
     57     -33.1229      1.00000
     58     -33.1189      1.00000
     59     -33.1164      1.00000
     60     -33.1127      1.00000
     61     -33.1082      1.00000
     62     -33.0987      1.00000
     63     -33.0924      1.00000
     64     -33.0905      1.00000
     65     -33.0868      1.00000
     66     -33.0836      1.00000
     67     -33.0727      1.00000
     68     -33.0696      1.00000
     69     -33.0683      1.00000
     70     -33.0653      1.00000
     71     -33.0636      1.00000
     72     -33.0528      1.00000
     73     -33.0509      1.00000
     74     -33.0491      1.00000
     75     -33.0448      1.00000
     76     -33.0395      1.00000
     77     -33.0369      1.00000
     78     -33.0331      1.00000
     79     -33.0292      1.00000
     80     -33.0272      1.00000
     81     -33.0229      1.00000
     82     -33.0221      1.00000
     83     -33.0143      1.00000
     84     -33.0105      1.00000
     85     -33.0068      1.00000
     86     -32.9992      1.00000
     87     -32.9973      1.00000
     88     -32.9924      1.00000
     89     -32.9905      1.00000
     90     -32.9863      1.00000
     91     -32.9772      1.00000
     92     -32.9702      1.00000
     93     -32.9654      1.00000
     94     -32.9590      1.00000
     95     -32.9574      1.00000
     96     -32.9472      1.00000
     97     -32.9464      1.00000
     98     -32.9440      1.00000
     99     -32.9424      1.00000
    100     -32.9350      1.00000
    101     -32.9297      1.00000
    102     -32.9226      1.00000
    103     -32.9178      1.00000
    104     -32.9152      1.00000
    105     -32.9132      1.00000
    106     -32.9050      1.00000
    107     -32.9031      1.00000
    108     -32.8977      1.00000
    109     -32.8881      1.00000
    110     -32.8869      1.00000
    111     -32.8840      1.00000
    112     -32.8804      1.00000
    113     -32.8777      1.00000
    114     -32.8700      1.00000
    115     -32.8615      1.00000
    116     -32.8579      1.00000
    117     -32.8542      1.00000
    118     -32.8483      1.00000
    119     -32.8425      1.00000
    120     -32.8157      1.00000
    121     -32.7917      1.00000
    122     -32.7720      1.00000
    123     -32.7689      1.00000
    124     -32.7641      1.00000
    125     -32.7171      1.00000
    126     -32.7110      1.00000
    127     -32.7015      1.00000
    128     -32.6935      1.00000
    129     -32.6889      1.00000
    130     -32.6848      1.00000
    131     -32.6785      1.00000
    132     -32.6740      1.00000
    133     -32.6709      1.00000
    134     -32.6618      1.00000
    135     -32.6376      1.00000
    136     -32.6274      1.00000
    137     -32.6154      1.00000
    138     -32.5972      1.00000
    139     -32.5728      1.00000
    140     -32.5584      1.00000
    141     -26.5713      1.00000
    142     -17.1686      1.00000
    143     -16.8100      1.00000
    144     -16.7992      1.00000
    145     -16.7687      1.00000
    146     -16.7027      1.00000
    147     -16.5842      1.00000
    148     -16.5743      1.00000
    149     -16.5219      1.00000
    150     -16.4989      1.00000
    151     -16.4653      1.00000
    152     -16.4258      1.00000
    153     -16.2801      1.00000
    154     -16.2371      1.00000
    155     -16.2212      1.00000
    156     -16.1225      1.00000
    157     -16.0994      1.00000
    158     -16.0500      1.00000
    159     -15.9819      1.00000
    160     -15.9694      1.00000
    161     -15.9629      1.00000
    162     -15.9548      1.00000
    163     -15.9540      1.00000
    164     -15.9446      1.00000
    165     -15.9094      1.00000
    166     -15.9079      1.00000
    167     -15.8980      1.00000
    168     -15.8842      1.00000
    169     -15.8746      1.00000
    170     -15.8639      1.00000
    171     -15.8579      1.00000
    172     -15.8465      1.00000
    173     -15.8392      1.00000
    174     -15.8302      1.00000
    175     -15.8110      1.00000
    176     -15.8052      1.00000
    177     -15.7798      1.00000
    178     -15.7510      1.00000
    179     -15.6968      1.00000
    180     -15.6687      1.00000
    181     -15.6607      1.00000
    182     -15.6483      1.00000
    183     -15.6403      1.00000
    184     -15.6325      1.00000
    185     -15.6286      1.00000
    186     -15.6052      1.00000
    187     -15.5791      1.00000
    188     -15.5629      1.00000
    189     -15.5550      1.00000
    190     -15.5434      1.00000
    191     -15.5311      1.00000
    192     -15.5273      1.00000
    193     -15.5165      1.00000
    194     -15.4992      1.00000
    195     -15.4839      1.00000
    196     -15.4766      1.00000
    197     -15.4643      1.00000
    198     -15.4576      1.00000
    199     -15.4456      1.00000
    200     -15.4380      1.00000
    201     -15.4291      1.00000
    202     -15.4095      1.00000
    203     -15.3996      1.00000
    204     -15.3709      1.00000
    205     -15.3469      1.00000
    206     -15.3319      1.00000
    207     -15.3011      1.00000
    208     -15.1664      1.00000
    209     -15.1011      1.00000
    210     -15.0706      1.00000
    211     -15.0456      1.00000
    212     -13.2969      1.00000
    213      -6.4672      1.00000
    214      -6.1050      1.00000
    215      -4.3073      1.00000
    216      -3.0501      1.00000
    217      -3.0181      1.00000
    218      -3.0147      1.00000
    219      -2.9847      1.00000
    220      -2.9786      1.00000
    221      -2.9689      1.00000
    222      -2.9673      1.00000
    223      -2.9577      1.00000
    224      -2.9240      1.00000
    225      -2.9035      1.00000
    226      -2.8997      1.00000
    227      -2.8870      1.00000
    228      -2.8484      1.00000
    229      -2.8463      1.00000
    230      -2.8411      1.00000
    231      -2.7993      1.00000
    232      -2.7706      1.00000
    233      -2.7468      1.00000
    234      -2.7315      1.00000
    235      -2.6384      1.00000
    236      -2.5106      1.00000
    237      -2.4998      1.00000
    238      -2.4286      1.00000
    239      -2.3744      1.00000
    240      -2.3704      1.00000
    241      -2.3253      1.00000
    242      -2.3192      1.00000
    243      -2.2640      1.00000
    244      -2.1712      1.00000
    245      -2.1493      1.00000
    246      -2.1350      1.00000
    247      -2.0921      1.00000
    248      -1.9860      1.00000
    249      -1.9827      1.00000
    250      -1.9787      1.00000
    251      -1.9352      1.00000
    252      -1.9300      1.00000
    253      -1.9223      1.00000
    254      -1.9132      1.00000
    255      -1.9094      1.00000
    256      -1.9051      1.00000
    257      -1.8886      1.00000
    258      -1.8833      1.00000
    259      -1.8670      1.00000
    260      -1.8582      1.00000
    261      -1.8310      1.00000
    262      -1.8119      1.00000
    263      -1.7819      1.00000
    264      -1.7775      1.00000
    265      -1.7611      1.00000
    266      -1.7417      1.00000
    267      -1.7192      1.00000
    268      -1.7111      1.00000
    269      -1.7010      1.00000
    270      -1.6624      1.00000
    271      -1.6512      1.00000
    272      -1.6420      1.00000
    273      -1.6394      1.00000
    274      -1.6085      1.00000
    275      -1.5946      1.00000
    276      -1.5756      1.00000
    277      -1.5629      1.00000
    278      -1.4588      1.00000
    279      -1.4377      1.00000
    280      -1.4220      1.00000
    281      -1.4104      1.00000
    282      -1.3625      1.00000
    283      -1.3543      1.00000
    284      -1.3209      1.00000
    285      -1.2975      1.00000
    286      -1.2917      1.00000
    287      -1.2635      1.00000
    288      -1.2571      1.00000
    289      -1.2343      1.00000
    290      -1.2253      1.00000
    291      -1.2160      1.00000
    292      -1.2106      1.00000
    293      -1.1842      1.00000
    294      -1.1729      1.00000
    295      -1.1562      1.00000
    296      -1.1472      1.00000
    297      -1.1281      1.00000
    298      -1.1235      1.00000
    299      -1.1097      1.00000
    300      -1.0988      1.00000
    301      -1.0832      1.00000
    302      -1.0765      1.00000
    303      -1.0611      1.00000
    304      -1.0513      1.00000
    305      -1.0377      1.00000
    306      -1.0223      1.00000
    307      -1.0168      1.00000
    308      -0.9929      1.00000
    309      -0.9722      1.00000
    310      -0.9572      1.00000
    311      -0.9531      1.00000
    312      -0.9475      1.00000
    313      -0.9466      1.00000
    314      -0.9120      1.00000
    315      -0.9042      1.00000
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    566      10.1984      0.00000
    567      10.2158      0.00000
    568      10.2292      0.00000
 Fermi energy:         2.3980088024

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4921      1.00000
      2     -58.4791      1.00000
      3     -58.4681      1.00000
      4     -58.4669      1.00000
      5     -58.4609      1.00000
      6     -58.4573      1.00000
      7     -58.4465      1.00000
      8     -58.4453      1.00000
      9     -58.4442      1.00000
     10     -58.4389      1.00000
     11     -58.4367      1.00000
     12     -58.4295      1.00000
     13     -58.4266      1.00000
     14     -58.4149      1.00000
     15     -58.4134      1.00000
     16     -58.4121      1.00000
     17     -58.4092      1.00000
     18     -58.4004      1.00000
     19     -58.3956      1.00000
     20     -58.3937      1.00000
     21     -58.3923      1.00000
     22     -58.3889      1.00000
     23     -58.3652      1.00000
     24     -58.3570      1.00000
     25     -58.3397      1.00000
     26     -58.3314      1.00000
     27     -58.3239      1.00000
     28     -58.1295      1.00000
     29     -58.1243      1.00000
     30     -58.1000      1.00000
     31     -58.0848      1.00000
     32     -58.0725      1.00000
     33     -58.0564      1.00000
     34     -58.0337      1.00000
     35     -58.0235      1.00000
     36     -33.3149      1.00000
     37     -33.2912      1.00000
     38     -33.2799      1.00000
     39     -33.2606      1.00000
     40     -33.2584      1.00000
     41     -33.2563      1.00000
     42     -33.2343      1.00000
     43     -33.2298      1.00000
     44     -33.2110      1.00000
     45     -33.2094      1.00000
     46     -33.2052      1.00000
     47     -33.2036      1.00000
     48     -33.1996      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1709      1.00000
     52     -33.1641      1.00000
     53     -33.1597      1.00000
     54     -33.1500      1.00000
     55     -33.1399      1.00000
     56     -33.1320      1.00000
     57     -33.1230      1.00000
     58     -33.1189      1.00000
     59     -33.1164      1.00000
     60     -33.1127      1.00000
     61     -33.1082      1.00000
     62     -33.0987      1.00000
     63     -33.0924      1.00000
     64     -33.0905      1.00000
     65     -33.0868      1.00000
     66     -33.0836      1.00000
     67     -33.0727      1.00000
     68     -33.0696      1.00000
     69     -33.0683      1.00000
     70     -33.0653      1.00000
     71     -33.0636      1.00000
     72     -33.0529      1.00000
     73     -33.0509      1.00000
     74     -33.0491      1.00000
     75     -33.0448      1.00000
     76     -33.0395      1.00000
     77     -33.0369      1.00000
     78     -33.0331      1.00000
     79     -33.0292      1.00000
     80     -33.0272      1.00000
     81     -33.0229      1.00000
     82     -33.0221      1.00000
     83     -33.0143      1.00000
     84     -33.0105      1.00000
     85     -33.0068      1.00000
     86     -32.9992      1.00000
     87     -32.9973      1.00000
     88     -32.9923      1.00000
     89     -32.9906      1.00000
     90     -32.9863      1.00000
     91     -32.9771      1.00000
     92     -32.9702      1.00000
     93     -32.9654      1.00000
     94     -32.9590      1.00000
     95     -32.9574      1.00000
     96     -32.9473      1.00000
     97     -32.9465      1.00000
     98     -32.9440      1.00000
     99     -32.9424      1.00000
    100     -32.9350      1.00000
    101     -32.9297      1.00000
    102     -32.9226      1.00000
    103     -32.9178      1.00000
    104     -32.9151      1.00000
    105     -32.9131      1.00000
    106     -32.9050      1.00000
    107     -32.9031      1.00000
    108     -32.8976      1.00000
    109     -32.8883      1.00000
    110     -32.8869      1.00000
    111     -32.8839      1.00000
    112     -32.8804      1.00000
    113     -32.8777      1.00000
    114     -32.8706      1.00000
    115     -32.8608      1.00000
    116     -32.8578      1.00000
    117     -32.8543      1.00000
    118     -32.8483      1.00000
    119     -32.8425      1.00000
    120     -32.8157      1.00000
    121     -32.7923      1.00000
    122     -32.7720      1.00000
    123     -32.7688      1.00000
    124     -32.7638      1.00000
    125     -32.7167      1.00000
    126     -32.7115      1.00000
    127     -32.7020      1.00000
    128     -32.6937      1.00000
    129     -32.6883      1.00000
    130     -32.6850      1.00000
    131     -32.6784      1.00000
    132     -32.6742      1.00000
    133     -32.6705      1.00000
    134     -32.6616      1.00000
    135     -32.6363      1.00000
    136     -32.6288      1.00000
    137     -32.6148      1.00000
    138     -32.5979      1.00000
    139     -32.5719      1.00000
    140     -32.5594      1.00000
    141     -26.5710      1.00000
    142     -17.1686      1.00000
    143     -16.8100      1.00000
    144     -16.7991      1.00000
    145     -16.7688      1.00000
    146     -16.7026      1.00000
    147     -16.5841      1.00000
    148     -16.5743      1.00000
    149     -16.5219      1.00000
    150     -16.4990      1.00000
    151     -16.4654      1.00000
    152     -16.4255      1.00000
    153     -16.2799      1.00000
    154     -16.2371      1.00000
    155     -16.2212      1.00000
    156     -16.1225      1.00000
    157     -16.0995      1.00000
    158     -16.0501      1.00000
    159     -15.9816      1.00000
    160     -15.9696      1.00000
    161     -15.9630      1.00000
    162     -15.9549      1.00000
    163     -15.9534      1.00000
    164     -15.9447      1.00000
    165     -15.9095      1.00000
    166     -15.9078      1.00000
    167     -15.8980      1.00000
    168     -15.8839      1.00000
    169     -15.8748      1.00000
    170     -15.8641      1.00000
    171     -15.8580      1.00000
    172     -15.8467      1.00000
    173     -15.8390      1.00000
    174     -15.8302      1.00000
    175     -15.8111      1.00000
    176     -15.8049      1.00000
    177     -15.7797      1.00000
    178     -15.7510      1.00000
    179     -15.6971      1.00000
    180     -15.6687      1.00000
    181     -15.6606      1.00000
    182     -15.6481      1.00000
    183     -15.6403      1.00000
    184     -15.6324      1.00000
    185     -15.6287      1.00000
    186     -15.6052      1.00000
    187     -15.5792      1.00000
    188     -15.5624      1.00000
    189     -15.5549      1.00000
    190     -15.5437      1.00000
    191     -15.5310      1.00000
    192     -15.5274      1.00000
    193     -15.5165      1.00000
    194     -15.4990      1.00000
    195     -15.4840      1.00000
    196     -15.4764      1.00000
    197     -15.4642      1.00000
    198     -15.4575      1.00000
    199     -15.4456      1.00000
    200     -15.4379      1.00000
    201     -15.4290      1.00000
    202     -15.4100      1.00000
    203     -15.3998      1.00000
    204     -15.3709      1.00000
    205     -15.3467      1.00000
    206     -15.3321      1.00000
    207     -15.3011      1.00000
    208     -15.1680      1.00000
    209     -15.1042      1.00000
    210     -15.0702      1.00000
    211     -15.0415      1.00000
    212     -13.2966      1.00000
    213      -6.4755      1.00000
    214      -6.1064      1.00000
    215      -4.2958      1.00000
    216      -3.0503      1.00000
    217      -3.0180      1.00000
    218      -3.0147      1.00000
    219      -2.9850      1.00000
    220      -2.9788      1.00000
    221      -2.9689      1.00000
    222      -2.9672      1.00000
    223      -2.9577      1.00000
    224      -2.9242      1.00000
    225      -2.9034      1.00000
    226      -2.8998      1.00000
    227      -2.8870      1.00000
    228      -2.8487      1.00000
    229      -2.8459      1.00000
    230      -2.8411      1.00000
    231      -2.7993      1.00000
    232      -2.7706      1.00000
    233      -2.7472      1.00000
    234      -2.7313      1.00000
    235      -2.6384      1.00000
    236      -2.5114      1.00000
    237      -2.4993      1.00000
    238      -2.4286      1.00000
    239      -2.3747      1.00000
    240      -2.3699      1.00000
    241      -2.3249      1.00000
    242      -2.3193      1.00000
    243      -2.2635      1.00000
    244      -2.1719      1.00000
    245      -2.1491      1.00000
    246      -2.1341      1.00000
    247      -2.0924      1.00000
    248      -1.9858      1.00000
    249      -1.9819      1.00000
    250      -1.9789      1.00000
    251      -1.9351      1.00000
    252      -1.9298      1.00000
    253      -1.9223      1.00000
    254      -1.9134      1.00000
    255      -1.9079      1.00000
    256      -1.9053      1.00000
    257      -1.8888      1.00000
    258      -1.8832      1.00000
    259      -1.8670      1.00000
    260      -1.8580      1.00000
    261      -1.8310      1.00000
    262      -1.8117      1.00000
    263      -1.7822      1.00000
    264      -1.7771      1.00000
    265      -1.7611      1.00000
    266      -1.7415      1.00000
    267      -1.7192      1.00000
    268      -1.7111      1.00000
    269      -1.7012      1.00000
    270      -1.6630      1.00000
    271      -1.6511      1.00000
    272      -1.6413      1.00000
    273      -1.6390      1.00000
    274      -1.6085      1.00000
    275      -1.5945      1.00000
    276      -1.5752      1.00000
    277      -1.5639      1.00000
    278      -1.4593      1.00000
    279      -1.4372      1.00000
    280      -1.4224      1.00000
    281      -1.4101      1.00000
    282      -1.3622      1.00000
    283      -1.3546      1.00000
    284      -1.3209      1.00000
    285      -1.2978      1.00000
    286      -1.2913      1.00000
    287      -1.2634      1.00000
    288      -1.2572      1.00000
    289      -1.2339      1.00000
    290      -1.2261      1.00000
    291      -1.2156      1.00000
    292      -1.2109      1.00000
    293      -1.1842      1.00000
    294      -1.1729      1.00000
    295      -1.1562      1.00000
    296      -1.1474      1.00000
    297      -1.1271      1.00000
    298      -1.1247      1.00000
    299      -1.1093      1.00000
    300      -1.0992      1.00000
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    304      -1.0518      1.00000
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    340      -0.0472      1.00000
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    342      -0.0361      1.00000
    343      -0.0263      1.00000
    344      -0.0169      1.00000
    345       0.0604      1.00000
    346       0.0712      1.00000
    347       0.1150      1.00000
    348       0.1422      1.00000
    349       0.1697      1.00000
    350       0.2876      1.00000
    351       0.3372      1.00000
    352       0.3543      1.00000
    353       0.3818      1.00000
    354       0.4018      1.00000
    355       0.4128      1.00000
    356       0.4460      1.00000
    357       0.4652      1.00000
    358       0.4895      1.00000
    359       0.4926      1.00000
    360       0.5362      1.00000
    361       0.5515      1.00000
    362       0.5605      1.00000
    363       0.5939      1.00000
    364       0.6288      1.00000
    365       0.6473      1.00000
    366       0.6660      1.00000
    367       0.6875      1.00000
    368       0.7179      1.00000
    369       0.7237      1.00000
    370       0.7472      1.00000
    371       0.7820      1.00000
    372       0.8009      1.00000
    373       0.8281      1.00000
    374       0.8446      1.00000
    375       0.9290      1.00000
    376       0.9365      1.00000
    377       0.9839      1.00000
    378       1.0336      1.00000
    379       1.0665      1.00000
    380       1.0761      1.00000
    381       1.0871      1.00000
    382       1.1306      1.00000
    383       1.1616      1.00000
    384       1.1836      1.00000
    385       1.1931      1.00000
    386       1.2193      1.00000
    387       1.2461      1.00000
    388       1.2636      1.00000
    389       1.2966      1.00000
    390       1.2978      1.00000
    391       1.3134      1.00000
    392       1.3223      1.00000
    393       1.3650      1.00000
    394       1.3711      1.00000
    395       1.3720      1.00000
    396       1.3913      1.00000
    397       1.3951      1.00000
    398       1.4008      1.00000
    399       1.4157      1.00000
    400       1.4223      1.00000
    401       1.4403      1.00000
    402       1.4467      1.00000
    403       1.4514      1.00000
    404       1.4867      1.00000
    405       1.5090      1.00000
    406       1.5461      1.00000
    407       1.5632      1.00000
    408       1.5914      1.00000
    409       1.6215      1.00000
    410       1.6467      1.00000
    411       1.6638      1.00000
    412       1.6775      1.00000
    413       1.7774      1.00000
    414       1.8628      1.00000
    415       1.9039      1.00000
    416       1.9424      1.00000
    417       1.9593      1.00000
    418       1.9742      1.00000
    419       1.9829      1.00000
    420       1.9889      1.00000
    421       2.0071      1.00000
    422       2.0265      1.00000
    423       2.0850      1.00000
    424       2.1327      1.00000
    425       2.1405      1.00000
    426       2.1602      1.00000
    427       5.0260      0.00000
    428       6.0214      0.00000
    429       6.3600      0.00000
    430       6.4579      0.00000
    431       6.7494      0.00000
    432       6.8922      0.00000
    433       6.9070      0.00000
    434       6.9250      0.00000
    435       6.9496      0.00000
    436       6.9586      0.00000
    437       6.9673      0.00000
    438       6.9782      0.00000
    439       6.9924      0.00000
    440       7.0582      0.00000
    441       7.0889      0.00000
    442       7.0947      0.00000
    443       7.0990      0.00000
    444       7.1117      0.00000
    445       7.1159      0.00000
    446       7.1314      0.00000
    447       7.1388      0.00000
    448       7.1528      0.00000
    449       7.1566      0.00000
    450       7.1750      0.00000
    451       7.1889      0.00000
    452       7.1999      0.00000
    453       7.2088      0.00000
    454       7.2266      0.00000
    455       7.2612      0.00000
    456       7.2667      0.00000
    457       7.2719      0.00000
    458       7.2761      0.00000
    459       7.2899      0.00000
    460       7.3062      0.00000
    461       7.3246      0.00000
    462       7.3529      0.00000
    463       7.3611      0.00000
    464       7.3892      0.00000
    465       7.3991      0.00000
    466       7.4239      0.00000
    467       7.4331      0.00000
    468       7.4405      0.00000
    469       7.4649      0.00000
    470       7.4707      0.00000
    471       7.4885      0.00000
    472       7.5087      0.00000
    473       7.5113      0.00000
    474       7.5414      0.00000
    475       7.5554      0.00000
    476       7.5626      0.00000
    477       7.5763      0.00000
    478       7.5962      0.00000
    479       7.6054      0.00000
    480       7.6109      0.00000
    481       7.6239      0.00000
    482       7.6284      0.00000
    483       7.6653      0.00000
    484       7.6740      0.00000
    485       7.6911      0.00000
    486       7.7193      0.00000
    487       7.7384      0.00000
    488       7.7638      0.00000
    489       7.7807      0.00000
    490       7.8676      0.00000
    491       7.8757      0.00000
    492       7.8792      0.00000
    493       7.8854      0.00000
    494       7.9093      0.00000
    495       7.9188      0.00000
    496       7.9512      0.00000
    497       7.9632      0.00000
    498       7.9683      0.00000
    499       7.9804      0.00000
    500       7.9931      0.00000
    501       8.0198      0.00000
    502       8.0428      0.00000
    503       8.0554      0.00000
    504       8.1055      0.00000
    505       8.1702      0.00000
    506       8.2445      0.00000
    507       8.2825      0.00000
    508       8.2854      0.00000
    509       8.3012      0.00000
    510       8.3438      0.00000
    511       8.3447      0.00000
    512       8.3786      0.00000
    513       8.3825      0.00000
    514       8.3883      0.00000
    515       8.4081      0.00000
    516       8.4271      0.00000
    517       8.4606      0.00000
    518       8.4741      0.00000
    519       8.4824      0.00000
    520       8.5058      0.00000
    521       8.5753      0.00000
    522       8.5961      0.00000
    523       8.5973      0.00000
    524       8.6543      0.00000
    525       8.6603      0.00000
    526       8.7339      0.00000
    527       8.8303      0.00000
    528       8.8464      0.00000
    529       8.8811      0.00000
    530       8.8991      0.00000
    531       8.9484      0.00000
    532       8.9812      0.00000
    533       9.0101      0.00000
    534       9.0271      0.00000
    535       9.0551      0.00000
    536       9.1116      0.00000
    537       9.1541      0.00000
    538       9.1909      0.00000
    539       9.1954      0.00000
    540       9.2225      0.00000
    541       9.2324      0.00000
    542       9.2648      0.00000
    543       9.2743      0.00000
    544       9.3539      0.00000
    545       9.3655      0.00000
    546       9.4987      0.00000
    547       9.5330      0.00000
    548       9.6918      0.00000
    549       9.7126      0.00000
    550       9.7849      0.00000
    551       9.8226      0.00000
    552       9.8251      0.00000
    553       9.8511      0.00000
    554       9.8899      0.00000
    555       9.9030      0.00000
    556       9.9193      0.00000
    557       9.9395      0.00000
    558       9.9669      0.00000
    559       9.9853      0.00000
    560      10.0127      0.00000
    561      10.0639      0.00000
    562      10.0682      0.00000
    563      10.0971      0.00000
    564      10.1459      0.00000
    565      10.1606      0.00000
    566      10.1982      0.00000
    567      10.2159      0.00000
    568      10.2299      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.000
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.000   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.041   0.519  -0.292   0.010  -0.313   0.026  -0.323   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.004   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.000   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.002  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.027  -0.455   0.212   0.010   0.453  -0.017   0.291  -0.131
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.036   0.054  -0.005   0.302  -0.006   0.021  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.312  -0.012  -0.036  -0.007   0.006
 -0.003  -0.041   0.005   0.002   0.020   0.027   0.010   0.046   3.162  -0.062   0.071   0.587   0.181  -1.888   0.037  -0.049
  0.038   0.519  -0.081   0.000   0.002  -0.455  -0.036   0.012  -0.062   4.303  -0.617  -0.046  -1.342   0.037  -2.678   0.385
 -0.015  -0.292   0.043   0.017  -0.002   0.212   0.054  -0.010   0.071  -0.617   8.539   0.049   0.520  -0.050   0.382  -5.561
 -0.000   0.010   0.002  -0.001   0.048   0.010  -0.005   0.312   0.587  -0.046   0.049   3.259   0.058  -0.375   0.027  -0.034
 -0.032  -0.313   0.094   0.062  -0.002   0.453   0.302  -0.012   0.181  -1.342   0.520   0.058  10.441  -0.124   0.873  -0.359
  0.003   0.026  -0.004  -0.002  -0.019  -0.017  -0.006  -0.036  -1.888   0.037  -0.050  -0.375  -0.124   1.132  -0.023   0.035
 -0.034  -0.323   0.071  -0.002  -0.002   0.291   0.021  -0.007   0.037  -2.678   0.382   0.027   0.873  -0.023   1.693  -0.251
  0.014   0.192  -0.036  -0.015   0.002  -0.131  -0.033   0.006  -0.049   0.385  -5.561  -0.034  -0.359   0.035  -0.251   3.665
  0.000  -0.008  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.376   0.027  -0.034  -2.070  -0.039   0.243  -0.017   0.024
  0.027   0.198  -0.079  -0.055   0.002  -0.287  -0.208   0.008  -0.124   0.870  -0.361  -0.039  -6.921   0.086  -0.585   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.791  10.372
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.251   6.326   1.770  10.347
   10        2.235   6.315   1.674  10.224
   11        2.230   6.302   1.672  10.204
   12        2.230   6.321   1.626  10.177
   13        2.232   6.324   1.624  10.179
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.658  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.619  10.162
   23        2.228   6.316   1.615  10.159
   24        2.233   6.327   1.648  10.209
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.320   1.626  10.177
   30        2.231   6.302   1.678  10.212
   31        2.230   6.319   1.619  10.169
   32        2.230   6.319   1.619  10.167
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.618   3.346   0.000   4.964
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.129
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.340   0.000   4.959
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.577   3.554   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.578   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.819 725.946



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000  -0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80       -0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000   0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1231: real time    0.1231
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  116.1103: real time  117.2371
    FORNL :  cpu time    0.8547: real time    0.8549
    STRESS:  cpu time    2.4629: real time    2.4635
    FORCOR:  cpu time    0.3614: real time    0.3615
    FORHAR:  cpu time    0.0452: real time    0.0452
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21481.90156-21473.97068-14964.68799   211.79891   308.37595   290.89697
  Hartree  7278.00533  7283.72374 11520.26581    89.01579   191.50536   182.78309
  E(xc)   -3311.06546 -3311.05376 -3309.93708     0.37842     0.22770     0.20334
  Local     -78.72340   -92.18972-10784.92084  -277.45153  -491.61941  -465.95857
  n-local -1039.45809 -1039.42337 -1036.47164    -2.55292    -2.36831    -2.26051
  augment  2306.31716  2306.22435  2302.20877    -1.28875     0.22255     0.17971
  Kinetic 15836.61223 15835.83413 15789.97312   -19.27792    -4.45182    -3.96519
  Fock    -2681.53112 -2681.36601 -2681.43242    -0.68505    -1.00192    -0.92063
  -------------------------------------------------------------------------------------
  Total      -2.50169    -2.97811     4.24095    -0.06305     0.89010     0.95821
  in kB      -3.26442    -3.88610     5.53397    -0.08227     1.16148     1.25036
  external pressure =       -0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.888E+02 -.516E+01   0.122E+02 -.896E+02 0.544E+01   0.887E-01 -.267E+01 -.551E+00   -.260E-02 0.474E-03 -.379E-02
   0.142E+02 -.193E+03 0.156E+02   -.144E+02 0.190E+03 -.170E+02   -.617E-01 -.209E+01 -.158E+01   -.351E-02 0.392E-02 0.101E-02
   0.191E+03 -.155E+02 -.185E+02   -.189E+03 0.157E+02 0.201E+02   0.203E+01 0.309E-01 0.157E+01   -.504E-02 -.183E-02 0.150E-02
   0.314E+02 0.529E+02 0.214E+01   -.315E+02 -.529E+02 -.210E+01   0.401E-01 -.155E-01 0.111E+00   0.485E-02 0.405E-02 -.255E-02
   0.448E+02 -.453E+02 -.829E+00   -.445E+02 0.451E+02 0.797E+00   0.311E+00 -.286E+00 0.224E-01   0.372E-02 0.499E-02 -.541E-03
   -.898E+02 0.957E+01 0.273E+01   0.906E+02 -.960E+01 -.313E+01   0.262E+01 -.540E-01 0.501E+00   -.279E-02 -.624E-02 0.454E-02
   -.173E+02 0.148E+02 0.589E+00   0.176E+02 -.151E+02 -.583E+00   0.310E+00 -.287E+00 0.345E-01   0.202E-02 0.428E-02 -.246E-02
   -.531E+02 -.310E+02 -.808E+00   0.531E+02 0.311E+02 0.737E+00   0.392E-01 0.122E-01 -.575E-01   0.210E-02 0.286E-02 -.708E-04
   0.151E+02 0.883E+01 -.296E+03   -.155E+02 -.808E+01 0.293E+03   -.351E+00 0.153E+01 -.157E+01   -.611E-02 -.466E-02 0.255E-02
   -.162E+01 0.793E+02 -.150E+03   0.147E+01 -.812E+02 0.151E+03   -.101E+00 -.169E+01 0.118E+01   -.719E-02 0.484E-02 -.194E-02
   -.170E+01 -.104E+03 -.426E+02   0.143E+01 0.101E+03 0.416E+02   -.208E+00 -.230E+01 -.156E+00   0.357E-02 0.648E-02 -.973E-03
   0.460E+02 -.307E+02 -.447E+02   -.459E+02 0.307E+02 0.449E+02   -.133E+00 0.905E-02 0.152E+00   0.156E-02 -.494E-02 -.115E-02
   0.431E+02 0.298E+02 -.629E+02   -.433E+02 -.299E+02 0.626E+02   -.189E-01 -.145E+00 -.372E+00   -.246E-02 -.437E-03 0.104E-02
   0.247E+02 0.466E+01 -.183E+02   -.246E+02 -.468E+01 0.183E+02   0.997E-01 -.883E-01 -.515E-02   0.119E-01 0.663E-02 0.418E-02
   -.469E+02 -.212E+02 -.305E+02   0.469E+02 0.212E+02 0.309E+02   -.355E-01 0.150E-01 0.344E+00   0.257E-02 -.100E-02 0.189E-02
   -.213E+02 0.214E+02 -.313E+02   0.215E+02 -.216E+02 0.312E+02   0.530E-01 -.143E+00 -.659E-01   -.123E-02 0.779E-03 0.594E-02
   -.237E+02 0.533E-01 -.117E+02   0.237E+02 -.369E-01 0.118E+02   -.405E-01 -.997E-01 0.101E+00   0.101E-01 0.791E-02 0.492E-02
   0.289E+02 -.305E+02 -.294E+00   -.281E+02 0.297E+02 0.286E+00   0.575E+00 -.582E+00 -.647E-01   -.958E-02 0.253E-03 0.133E-02
   -.107E+01 0.204E+02 0.677E+01   0.492E+00 -.195E+02 -.635E+01   -.944E+00 0.601E+00 0.295E+00   -.734E-02 0.311E-02 0.190E-02
   0.222E+02 -.405E+01 -.462E+01   -.222E+02 0.402E+01 0.462E+01   0.553E-01 -.113E+00 0.107E+00   0.608E-03 0.379E-02 0.210E-02
   0.741E+01 -.232E+02 0.410E+01   -.737E+01 0.232E+02 -.403E+01   0.150E+00 -.615E-01 -.161E+00   -.566E-03 -.281E-02 0.179E-02
   0.340E+01 0.233E+02 0.171E+02   -.351E+01 -.230E+02 -.169E+02   -.125E+00 0.207E+00 0.151E+00   0.313E-02 0.729E-03 0.342E-02
   0.753E+00 0.427E-02 0.555E+00   -.670E+00 -.132E+00 -.566E+00   0.872E-01 -.104E-01 0.262E-01   0.691E-02 0.706E-02 0.126E-02
   -.178E+02 -.763E+00 -.529E+01   0.169E+02 0.135E+01 0.488E+01   -.650E+00 0.815E+00 -.269E+00   -.584E-02 -.238E-02 0.230E-02
   -.278E+01 0.424E+01 0.354E+00   0.301E+01 -.447E+01 -.330E+00   0.115E+00 -.182E+00 -.749E-02   -.776E-02 0.196E-02 0.457E-02
   -.233E+02 -.815E+00 -.163E+02   0.230E+02 0.882E+00 0.161E+02   -.189E+00 0.815E-01 -.151E+00   0.382E-03 0.657E-02 0.136E-02
   -.102E+02 -.148E+02 0.295E+03   0.948E+01 0.153E+02 -.293E+03   -.148E+01 0.316E+00 0.146E+01   -.559E-02 -.742E-02 0.882E-03
   0.214E+02 0.494E+02 0.325E+02   -.214E+02 -.494E+02 -.330E+02   0.552E-01 0.318E-01 -.324E+00   0.383E-03 0.192E-02 -.570E-02
   0.293E+02 -.467E+02 0.472E+02   -.293E+02 0.466E+02 -.474E+02   0.110E-01 0.758E-01 -.127E+00   0.196E-02 -.205E-02 -.106E-02
   0.110E+03 0.848E+00 0.421E+02   -.107E+03 -.595E+00 -.411E+02   0.243E+01 0.206E+00 0.103E+00   0.392E-02 -.469E-02 -.327E-02
   0.391E-01 0.248E+02 0.104E+02   -.308E-01 -.248E+02 -.104E+02   0.140E+00 0.444E-01 -.151E+00   0.276E-02 -.107E-02 -.475E-02
   -.375E+01 -.244E+02 0.179E+02   0.374E+01 0.243E+02 -.178E+02   0.103E+00 -.973E-01 -.736E-02   0.697E-02 -.375E-02 -.309E-02
   -.841E+02 0.119E+01 0.148E+03   0.860E+02 -.103E+01 -.149E+03   0.165E+01 0.739E-01 -.124E+01   -.781E-02 -.625E-02 0.309E-02
   -.223E+02 0.202E+02 0.327E+02   0.224E+02 -.204E+02 -.326E+02   0.269E+00 -.213E+00 0.804E-01   -.868E-03 -.535E-03 -.254E-02
   -.295E+02 -.397E+02 0.627E+02   0.296E+02 0.398E+02 -.625E+02   0.169E+00 0.967E-01 0.374E+00   0.872E-03 -.161E-02 -.117E-02
   0.929E+01 0.872E+01 -.133E+03   -.959E+01 -.783E+01 0.137E+03   0.268E+00 -.794E+00 -.339E+01   -.747E-02 0.484E-03 -.934E-02
   0.976E+00 0.917E+02 0.767E+02   -.111E+01 -.101E+03 -.838E+02   0.122E+00 0.786E+01 0.621E+01   -.340E-02 0.366E-02 -.428E-02
   0.927E+01 -.382E+02 0.673E+02   -.932E+01 0.360E+02 -.755E+02   0.487E-01 0.201E+01 0.721E+01   -.202E-02 0.368E-02 0.157E-02
   0.504E+02 -.438E+01 0.628E+02   -.516E+02 0.440E+01 -.703E+02   0.102E+01 -.215E-01 0.657E+01   -.107E-02 -.381E-02 -.252E-03
   0.109E+02 0.180E+02 0.855E+02   -.105E+02 -.186E+02 -.926E+02   -.299E+00 0.513E+00 0.625E+01   0.177E-02 0.231E-02 0.449E-03
   0.786E+01 -.102E+02 0.885E+02   -.695E+01 0.101E+02 -.959E+02   -.796E+00 0.135E+00 0.645E+01   0.391E-02 0.782E-03 0.516E-03
   -.328E+02 0.454E+01 0.720E+02   0.330E+02 -.457E+01 -.789E+02   -.116E+00 0.288E-01 0.601E+01   0.204E-02 -.392E-02 -.178E-03
   -.111E+02 0.141E+02 0.944E+02   0.112E+02 -.148E+02 -.102E+03   -.931E-01 0.579E+00 0.649E+01   0.945E-03 0.220E-02 0.774E-02
   -.157E+02 -.125E+02 0.923E+02   0.153E+02 0.124E+02 -.999E+02   0.283E+00 0.841E-01 0.663E+01   0.340E-02 0.476E-02 0.378E-02
   0.180E+03 0.788E+02 -.945E+01   -.220E+03 -.116E+03 0.469E+01   0.348E+02 0.320E+02 0.415E+01   0.251E-02 -.928E-02 -.997E-02
   -.260E+02 0.277E+03 -.178E+03   0.268E+02 -.296E+03 0.191E+03   -.655E+00 0.165E+02 -.110E+02   -.351E-02 0.100E-02 -.641E-02
   -.291E+00 0.548E+02 -.748E+02   0.318E+00 -.646E+02 0.798E+02   -.119E-01 0.852E+01 -.441E+01   -.428E-02 0.534E-03 -.377E-04
   0.633E+02 -.304E+02 -.123E+03   -.658E+02 0.297E+02 0.130E+03   0.216E+01 0.622E+00 -.685E+01   -.194E-02 -.413E-03 -.367E-02
   0.857E+02 0.386E+02 -.121E+03   -.889E+02 -.381E+02 0.129E+03   0.288E+01 -.463E+00 -.616E+01   -.760E-02 0.130E-02 0.197E-02
   0.185E+02 0.805E+01 -.101E+03   -.193E+02 -.883E+01 0.108E+03   0.610E+00 0.686E+00 -.646E+01   0.542E-02 0.286E-03 0.571E-03
   -.321E+02 -.232E+02 -.107E+03   0.308E+02 0.237E+02 0.115E+03   0.115E+01 -.470E+00 -.667E+01   -.871E-02 -.570E-03 0.163E-02
   -.188E+02 0.280E+02 -.103E+03   0.177E+02 -.286E+02 0.110E+03   0.942E+00 0.560E+00 -.604E+01   -.760E-03 -.109E-02 -.117E-02
   -.154E+02 0.375E+01 -.106E+03   0.155E+02 -.445E+01 0.113E+03   -.131E+00 0.595E+00 -.676E+01   0.157E-02 0.592E-02 0.438E-02
   -.982E+01 -.921E+01 0.138E+03   0.889E+01 0.950E+01 -.143E+03   0.814E+00 -.244E+00 0.387E+01   -.408E-02 -.632E-02 0.357E-02
   -.724E+01 0.326E+02 -.702E+02   0.756E+01 -.327E+02 0.769E+02   -.262E+00 0.702E-01 -.586E+01   -.215E-02 -.347E-02 -.556E-02
   0.294E+01 -.497E+02 -.621E+02   -.283E+01 0.508E+02 0.696E+02   -.817E-01 -.963E+00 -.649E+01   -.172E-02 -.344E-03 -.133E-02
   0.357E+02 -.857E+01 -.666E+02   -.331E+02 0.856E+01 0.748E+02   -.233E+01 0.975E-02 -.715E+01   -.748E-02 -.110E-02 -.114E-01
   0.116E+02 0.163E+02 -.926E+02   -.113E+02 -.159E+02 0.100E+03   -.235E+00 -.312E+00 -.666E+01   0.508E-02 0.226E-02 -.386E-02
   0.100E+02 -.862E+01 -.884E+02   -.981E+01 0.774E+01 0.958E+02   -.226E+00 0.767E+00 -.647E+01   0.239E-02 0.837E-03 -.199E-02
   -.933E+02 -.106E+01 -.753E+02   0.103E+03 0.117E+01 0.823E+02   -.810E+01 -.867E-01 -.611E+01   0.383E-02 -.289E-02 -.142E-02
   -.164E+02 0.117E+02 -.953E+02   0.173E+02 -.118E+02 0.103E+03   -.809E+00 0.116E+00 -.663E+01   0.357E-02 0.252E-02 0.788E-03
   -.195E+02 -.957E+01 -.864E+02   0.203E+02 0.916E+01 0.937E+02   -.617E+00 0.380E+00 -.635E+01   0.459E-03 -.349E-02 -.184E-02
   -.812E+02 -.185E+03 -.111E+01   0.118E+03 0.225E+03 0.611E+01   -.318E+02 -.354E+02 -.432E+01   0.533E-03 0.403E-02 -.487E-02
   0.232E+02 0.334E+02 0.107E+03   -.236E+02 -.322E+02 -.115E+03   0.399E+00 -.106E+01 0.662E+01   -.281E-02 0.548E-02 0.804E-03
   0.301E+02 -.638E+02 0.120E+03   -.294E+02 0.662E+02 -.128E+03   -.607E+00 -.217E+01 0.683E+01   0.175E-02 -.329E-02 -.194E-02
   -.507E+02 0.549E+00 0.735E+02   0.602E+02 -.660E+00 -.785E+02   -.828E+01 0.892E-01 0.437E+01   0.471E-02 0.446E-02 -.520E-03
   -.384E+01 0.145E+02 0.106E+03   0.461E+01 -.146E+02 -.114E+03   -.677E+00 0.950E-01 0.682E+01   0.431E-02 -.608E-02 -.307E-02
   -.845E+01 -.188E+02 0.101E+03   0.932E+01 0.195E+02 -.109E+03   -.755E+00 -.636E+00 0.652E+01   0.140E-02 0.416E-02 -.311E-02
   -.276E+03 0.259E+02 0.178E+03   0.295E+03 -.267E+02 -.191E+03   -.164E+02 0.739E+00 0.110E+02   -.198E-02 -.393E-02 0.246E-02
   -.297E+02 0.192E+02 0.103E+03   0.305E+02 -.182E+02 -.110E+03   -.728E+00 -.870E+00 0.605E+01   0.194E-03 0.216E-02 -.215E-02
   -.386E+02 -.873E+02 0.121E+03   0.381E+02 0.907E+02 -.128E+03   0.403E+00 -.300E+01 0.613E+01   0.148E-02 0.964E-02 0.410E-03
   0.254E+01 -.479E+02 0.173E+03   -.177E+01 0.495E+02 -.182E+03   -.656E+00 -.137E+01 0.844E+01   0.786E-03 -.736E-02 -.445E-04
   -.135E+02 0.344E+02 0.163E+03   0.153E+02 -.341E+02 -.171E+03   -.158E+01 -.280E+00 0.670E+01   0.263E-02 -.329E-02 -.381E-02
   0.122E+02 -.180E-01 0.104E+03   -.124E+02 0.439E+00 -.110E+03   0.169E+00 -.356E+00 0.532E+01   0.224E-03 -.218E-02 -.267E-02
   0.345E+02 -.215E+02 0.125E+03   -.368E+02 0.215E+02 -.133E+03   0.205E+01 -.537E-03 0.707E+01   0.178E-02 -.177E-02 -.833E-02
   0.385E+02 0.154E+02 0.107E+03   -.411E+02 -.149E+02 -.114E+03   0.225E+01 -.458E+00 0.571E+01   0.264E-02 0.271E-02 -.330E-02
   -.473E-01 0.234E+01 0.103E+03   -.229E+00 -.242E+01 -.109E+03   0.245E+00 0.964E-01 0.602E+01   -.153E-02 0.159E-02 -.146E-02
   -.170E+02 -.309E+02 0.158E+03   0.160E+02 0.320E+02 -.166E+03   0.808E+00 -.903E+00 0.759E+01   -.515E-02 -.512E-02 0.541E-02
   -.803E+00 0.320E+02 0.129E+03   -.109E+01 -.327E+02 -.135E+03   0.167E+01 0.645E+00 0.554E+01   -.557E-02 -.993E-03 0.372E-03
   -.898E+01 0.201E+01 0.114E+03   0.892E+01 -.213E+01 -.121E+03   0.493E-01 0.110E+00 0.677E+01   0.694E-03 0.266E-02 -.456E-03
   -.201E+02 -.834E+01 -.133E+03   0.216E+02 0.892E+01 0.148E+03   -.133E+01 -.493E+00 -.128E+02   -.289E-02 -.117E-01 0.231E-02
   0.546E+01 0.646E+01 -.741E+02   -.529E+01 -.586E+01 0.790E+02   -.152E+00 -.520E+00 -.425E+01   -.509E-03 -.825E-03 -.897E-03
   0.117E+02 0.407E+01 -.882E+02   -.117E+02 -.522E+01 0.944E+02   0.827E-01 0.101E+01 -.541E+01   -.235E-02 -.102E-02 -.403E-02
   0.224E+02 -.734E+01 -.924E+02   -.233E+02 0.766E+01 0.101E+03   0.774E+00 -.285E+00 -.716E+01   0.619E-02 -.571E-02 0.295E-03
   -.547E+01 0.671E+01 -.911E+02   0.604E+01 -.642E+01 0.977E+02   -.512E+00 -.258E+00 -.577E+01   0.351E-02 0.319E-02 0.678E-03
   -.501E+01 -.303E+01 -.992E+02   0.538E+01 0.292E+01 0.107E+03   -.327E+00 0.101E+00 -.653E+01   0.804E-02 0.687E-03 -.124E-02
   0.336E+00 -.151E+02 -.646E+02   -.461E+00 0.165E+02 0.695E+02   0.995E-01 -.128E+01 -.428E+01   0.388E-02 -.334E-02 0.131E-02
   -.478E+01 0.936E+01 -.103E+03   0.475E+01 -.972E+01 0.110E+03   0.220E-01 0.320E+00 -.659E+01   0.996E-03 0.184E-02 0.473E-02
   -.638E+01 -.165E+02 -.116E+03   0.624E+01 0.180E+02 0.125E+03   0.113E+00 -.134E+01 -.779E+01   -.118E-02 -.354E-03 0.441E-02
   0.467E+02 -.291E+01 -.170E+03   -.483E+02 0.208E+01 0.180E+03   0.145E+01 0.722E+00 -.833E+01   -.575E-02 -.367E-02 0.230E-02
   0.308E+02 0.162E+02 -.159E+03   -.319E+02 -.153E+02 0.167E+03   0.976E+00 -.806E+00 -.771E+01   -.546E-03 0.156E-02 0.376E-02
   0.207E+02 -.328E+02 -.125E+03   -.207E+02 0.351E+02 0.133E+03   0.231E-01 -.200E+01 -.702E+01   0.134E-02 0.506E-02 -.169E-02
   0.119E+01 -.128E+02 -.103E+03   -.175E+01 0.130E+02 0.109E+03   0.496E+00 -.215E+00 -.527E+01   0.359E-03 -.367E-02 0.868E-03
   0.684E-01 0.888E+01 -.112E+03   -.189E+00 -.884E+01 0.120E+03   0.106E+00 -.356E-01 -.658E+01   0.262E-02 0.446E-02 0.545E-02
   -.285E+01 -.447E+00 -.103E+03   0.298E+01 0.774E+00 0.110E+03   -.118E+00 -.301E+00 -.609E+01   0.656E-02 0.773E-02 0.151E-01
   -.320E+02 0.126E+02 -.163E+03   0.316E+02 -.144E+02 0.171E+03   0.390E+00 0.156E+01 -.670E+01   -.670E-03 -.479E-02 0.359E-02
   -.300E+02 -.115E+01 -.129E+03   0.305E+02 0.312E+01 0.136E+03   -.448E+00 -.173E+01 -.562E+01   -.410E-02 0.341E-02 -.289E-02
   -.152E+02 -.357E+02 -.106E+03   0.148E+02 0.381E+02 0.112E+03   0.402E+00 -.209E+01 -.563E+01   -.233E-02 0.306E-02 0.568E-03
   0.816E+01 0.213E+02 0.135E+03   -.881E+01 -.230E+02 -.149E+03   0.569E+00 0.153E+01 0.128E+02   -.474E-02 -.703E-02 -.329E-02
   0.173E+02 -.292E+01 0.660E+02   -.191E+02 0.326E+01 -.710E+02   0.155E+01 -.294E+00 0.437E+01   -.224E-02 0.151E-02 0.293E-03
   0.647E+01 -.190E+02 0.929E+02   -.665E+01 0.197E+02 -.101E+03   0.151E+00 -.632E+00 0.711E+01   -.168E-02 0.214E-02 -.761E-03
   -.468E+01 -.107E+02 0.887E+02   0.584E+01 0.106E+02 -.949E+02   -.101E+01 0.992E-01 0.538E+01   0.902E-03 -.313E-02 0.368E-02
   0.197E+02 0.792E+01 0.116E+03   -.216E+02 -.786E+01 -.125E+03   0.162E+01 -.346E-01 0.779E+01   0.285E-02 -.155E-02 0.384E-02
   0.272E+01 0.595E+01 0.994E+02   -.255E+01 -.639E+01 -.107E+03   -.181E+00 0.382E+00 0.655E+01   0.563E-02 0.496E-02 0.353E-02
   -.505E+01 -.609E+01 0.732E+02   0.432E+01 0.597E+01 -.779E+02   0.646E+00 0.106E+00 0.416E+01   0.162E-02 -.186E-03 -.628E-03
   -.878E+01 0.704E+01 0.102E+03   0.899E+01 -.721E+01 -.109E+03   -.164E+00 0.157E+00 0.648E+01   0.287E-03 -.430E-03 0.116E-02
   -.760E+01 0.554E+01 0.907E+02   0.744E+01 -.607E+01 -.973E+02   0.126E+00 0.466E+00 0.576E+01   0.232E-02 0.115E-02 0.433E-02
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.276E+02 -.788E+00   0.122E-11 -.300E-12 0.242E-12   -.107E+02 0.112E+02 0.269E+00   -.103E-02 0.130E-01 0.127E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02346      5.49284      2.37611        -0.004777      0.005151      0.002987
      0.01289      9.19822      2.42737         0.003060     -0.003386     -0.005218
      4.03269      1.89794      2.34641         0.014298      0.006266      0.015513
      3.79002      5.65595      2.39263        -0.004729     -0.010929      0.005968
      3.79937      9.43428      2.38909         0.006857     -0.006349      0.004870
      7.73298      1.89441      2.39965        -0.014468     -0.016319     -0.013761
      7.58603      5.65185      2.39172         0.014881      0.011019      0.001245
      7.57874      9.44868      2.38811         0.000248     -0.007233     -0.028699
     11.27612      0.04112      9.31507         0.011437     -0.002029      0.004359
     11.29385      3.60063      0.06437         0.004947     -0.000732     -0.000953
     -0.00718      7.46763     -0.01350        -0.023759     -0.010770     -0.000616
      3.77572      0.00101     -0.00718         0.001044     -0.010255     -0.014465
      3.76674      3.77869      9.55794        -0.000149     -0.019384      0.007020
      3.79597      7.55226      0.00425        -0.018550      0.005807     -0.002900
      7.52916      0.00995      0.00224         0.005925     -0.017587      0.001692
      7.55551      3.77264     -0.00632         0.018870      0.009307     -0.030163
      7.56089      7.55388      0.01127        -0.019210      0.002131      0.000916
      1.95508     11.26404      7.17766         0.023409     -0.004682      0.012605
      1.83337      3.87805      7.25353        -0.004630     -0.016020      0.005250
      1.90271      7.56295      7.21316        -0.010592      0.011721      0.012273
      5.65752      0.00850      7.14131         0.004574      0.012289      0.019707
      5.64906      3.80181      7.18821         0.005545     -0.007283      0.010534
      5.68146      7.55429      7.17968        -0.004839     -0.001097     -0.013423
      9.34225      0.06161      7.10473        -0.010838      0.014529      0.009464
      9.43389      3.78111      7.17891         0.011571      0.002326      0.000626
      9.43154      7.56958      7.16563        -0.000985     -0.010652     -0.021172
      1.86703      1.94309      5.04150        -0.007985      0.018519     -0.010714
      1.90838      5.69075      4.77801        -0.005044     -0.015901     -0.034694
      1.91186      9.44313      4.78410        -0.013895      0.000932     -0.006862
      5.77228      1.91673      4.79217         0.008094      0.017430     -0.011851
      5.68475      5.67152      4.76699         0.011156      0.014519      0.010858
      5.68208      9.43554      4.77273        -0.020733     -0.013079     -0.000219
      9.63427      1.92296      4.70933         0.020690      0.027961      0.012022
      9.47038      5.65753      4.78638        -0.003105      0.031081      0.003733
      9.45798      9.45648      4.79866         0.005826     -0.012272      0.005641
     11.28690      1.80078      0.09226         0.002529     -0.018333      0.019568
     -0.00711      5.70951      0.35870         0.004596      0.025712     -0.004617
     -0.01086      9.65166      0.64248         0.009179      0.010506      0.003420
      3.79018      1.89042      0.36534         0.006620     -0.007615      0.006466
      3.79354      5.67446      0.41514        -0.010682      0.004735      0.005985
      3.82508      9.44348      0.41860        -0.007666     -0.001684     -0.009720
      7.59885      1.89197      0.40534         0.001022     -0.003565      0.002428
      7.56773      5.67594      0.41279        -0.010935      0.002492     -0.000490
      7.53594      9.44505      0.41308        -0.016108     -0.000274      0.002426
      0.51682      0.53376      2.29250         0.034537      0.048986      0.020862
      0.06217      3.78605      1.89992         0.005251     -0.014430      0.023060
      0.01228      7.49734      2.00250         0.006787     -0.009821      0.000894
      3.74467      0.02388      1.96362        -0.000244     -0.001858      0.023920
      3.72559      3.76100      1.97432         0.021224     -0.012427      0.011404
      3.76764      7.55933      1.98775        -0.003130      0.004922      0.006630
      7.55925      0.00697      1.96447         0.010604     -0.010138      0.003405
      7.58020      3.78087      1.97888         0.006452     -0.003351      0.016480
      7.58484      7.56346      1.99079        -0.007838     -0.014768     -0.002221
      0.11357      1.93031      4.66204        -0.001248      0.002846     -0.006511
      0.02213      5.62279      4.37433         0.022316      0.001018      0.003823
      0.02163      9.43222      4.41143         0.004093     -0.004449     -0.006238
      3.56145      1.91349      4.12340         0.004398     -0.008426     -0.007940
      3.79042      5.69353      4.36581        -0.005149      0.009287      0.003986
      3.78942      9.40376      4.36048        -0.018877      0.002201     -0.001877
      7.52555      1.91516      4.42669        -0.025695      0.002387     -0.002260
      7.56044      5.65734      4.36810        -0.020658      0.003681     -0.009992
      7.55769      9.43471      4.36248         0.022641      0.016220     -0.001015
      1.35604      1.38363      2.44219        -0.037508     -0.046073      0.007754
      1.90803      5.66431      2.81407         0.001212     -0.002432     -0.001360
      1.88740      9.48426      2.81041         0.000926      0.001931      0.009433
      5.73357      1.89737      2.78227         0.002748     -0.006779      0.000100
      5.67286      5.65202      2.78994        -0.003222      0.002332     -0.002165
      5.67228      9.46829      2.79027         0.005054     -0.002395     -0.002127
      9.43986      1.84158      2.87538         0.014279     -0.000288     -0.024858
      9.45404      5.64359      2.79874        -0.000815     -0.002498      0.003431
      9.47286      9.51328      2.80330        -0.009567     -0.011352     -0.013578
      1.94847     -0.00861      5.23152         0.012471      0.004373     -0.016066
      1.95281      3.83023      5.26596        -0.000754     -0.004450      0.013108
      1.89668      7.55677      5.21268        -0.003099      0.010219     -0.013380
      5.60348      0.01656      5.17023         0.008718      0.001257     -0.010923
      5.59823      3.78368      5.18295         0.009321     -0.005666     -0.010120
      5.67389      7.55322      5.19191        -0.002177      0.029561     -0.001023
      9.43662      0.02239      5.16880         0.003286     -0.004422     -0.015965
      9.43596      3.78676      5.19528         0.003880     -0.011564     -0.007825
      9.45665      7.55456      5.18110        -0.008257      0.008448      0.018125
      1.95132      1.90072      6.87074        -0.007975      0.001521     -0.008093
      1.88601      5.70808      6.81188        -0.002080     -0.008156      0.004983
      1.92378      9.42304      6.78067         0.010378      0.017738      0.008963
      5.64371      1.90409      6.74466         0.001239     -0.011028     -0.002172
      5.69132      5.67155      6.75783        -0.013434     -0.007752      0.006434
      5.68628      9.43953      6.74934         0.000006      0.001527     -0.004369
      9.43270      1.90133      6.80005        -0.005755     -0.012583      0.001660
      9.44065      5.68142      6.76187         0.003600      0.002678     -0.003307
      9.40432      9.44092      6.74018        -0.006367      0.014031      0.004007
      1.90767     -0.04338      9.12992         0.008248      0.002368     -0.003653
      1.87937      3.79539      9.18910         0.004150     -0.003250     -0.003393
      1.89339      7.62653      9.18434         0.006488     -0.008306      0.015413
      5.66566      0.01981      9.14249         0.002571     -0.006261      0.011952
      5.66846      3.78052      9.17397         0.000632      0.002888      0.014262
      5.67724      7.56420      9.16445        -0.008546     -0.011926      0.007348
      9.39136     11.27770      9.09144        -0.003745      0.001458      0.004055
      9.43240      3.79890      9.16038        -0.004249     -0.007382      0.000390
      9.44600      7.62860      9.17415         0.013161     -0.002814      0.001636
     -0.00001     11.26374      7.48914        -0.003033      0.024291     -0.002873
     -0.00126      3.79915      7.55466         0.010334      0.000461     -0.001145
      0.00474      7.57581      7.61276        -0.007018      0.004465     -0.008048
      3.79668     11.29720      7.57570         0.002363      0.000747     -0.013699
      3.78319      3.82210      7.61709        -0.019336      0.007908     -0.014987
      3.79343      7.54159      7.60658        -0.032466      0.003047      0.000075
      7.51422      0.02299      7.54365         0.016195     -0.001381     -0.006948
      7.53849      3.78105      7.59427         0.019787      0.002366      0.003151
      7.56133      7.54076      7.59931        -0.019814      0.004263      0.002349
 -----------------------------------------------------------------------------------
    total drift:                               -0.001711     -0.036093     -0.106597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28110874 eV

  energy  without entropy=    -1176.28110874  energy(sigma->0) =    -1176.28110874
 
 d Force = 0.8183903E-03[ 0.530E-03, 0.111E-02]  d Energy = 0.7834811E-03 0.349E-04
 d Force =-0.3022212E+00[-0.305E+00,-0.299E+00]  d Ewald  =-0.3022206E+00-0.644E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7898: real time    2.7904


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000783  1 .order   -0.000818   -0.001107   -0.000530
  (g-gl).g = 0.206E-02      g.g   = 0.215E-02  gl.gl    = 0.203E-02
 g(Force)  = 0.215E-02   g(Stress)= 0.000E+00 ortho     = 0.304E-04
 gamma     =   1.01665
 trial     =   0.50773
 opt step  =   0.97309  (harmonic =   0.97309) maximal distance =0.00236515
 next E    = -1176.281386   (d E  =  -0.00106)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0507
    FEWALD:  cpu time    0.0043: real time    0.0043

 real space projection operators:
  total allocation   :      26262.78 KBytes
  max/ min on nodes  :       2202.67       2179.56

    ORTHCH:  cpu time    0.3395: real time    0.3401
     LOOP+:  cpu time  429.3903: real time  434.8458


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3186
    SETDIJ:  cpu time    2.4369: real time    2.4384
     EDDAV:  cpu time   62.4332: real time   62.9016
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1202: real time    0.1235
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   65.3106: real time   65.7846

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3272656E-02  (-0.1597834E-01)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9828290 magnetization       0.0003288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.75684984
  -Hartree energ DENC   =    -26082.13354622
  -exchange      EXHF   =      2658.01744668
  -V(xc)+E(xc)   XCENC  =      3214.41904124
  PAW double counting   =    104463.88975780  -103503.50296697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13538.02784505
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27783948 eV

  energy without entropy =    -1176.27783948  energy(sigma->0) =    -1176.27783948
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3241: real time    0.3257
    SETDIJ:  cpu time    2.4227: real time    2.4394
     EDDAV:  cpu time   58.3846: real time   58.9749
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1203: real time    0.1204
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.2542: real time   61.8627

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.3271965E-02  (-0.1720916E-02)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9824209 magnetization       0.0003182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.75684984
  -Hartree energ DENC   =    -26082.18319844
  -exchange      EXHF   =      2658.02749636
  -V(xc)+E(xc)   XCENC  =      3214.42183704
  PAW double counting   =    104465.08017221  -103504.68991891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.99777275
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28111145 eV

  energy without entropy =    -1176.28111145  energy(sigma->0) =    -1176.28111145
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3197
    SETDIJ:  cpu time    2.4420: real time    2.4427
     EDDAV:  cpu time   59.0908: real time   59.5443
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1224
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.9760: real time   62.4320

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2379401E-03  (-0.1622118E-03)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9819772 magnetization       0.0003092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.75684984
  -Hartree energ DENC   =    -26082.22852639
  -exchange      EXHF   =      2658.02924499
  -V(xc)+E(xc)   XCENC  =      3214.42384353
  PAW double counting   =    104466.07391210  -103505.67917534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.96092132
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28134939 eV

  energy without entropy =    -1176.28134939  energy(sigma->0) =    -1176.28134939
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3191
    SETDIJ:  cpu time    2.4403: real time    2.4542
     EDDAV:  cpu time   57.7226: real time   58.2587
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.4814: real time   61.0329

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.8986564E-05  (-0.9659647E-05)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9819772 magnetization       0.0003092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57919.75684984
  -Hartree energ DENC   =    -26082.24836114
  -exchange      EXHF   =      2658.02775789
  -V(xc)+E(xc)   XCENC  =      3214.42457799
  PAW double counting   =    104466.69449083  -103506.29396657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.94611244
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28134040 eV

  energy without entropy =    -1176.28134040  energy(sigma->0) =    -1176.28134040
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0870       2 -72.0735       3 -72.0787       4 -72.4824       5 -72.5218
       6 -72.1019       7 -72.4359       8 -72.4863       9 -72.0357      10 -72.0371
      11 -72.4196      12 -72.4935      13 -72.4255      14 -72.5002      15 -72.4579
      16 -72.4068      17 -72.4552      18 -72.4675      19 -72.3496      20 -72.4674
      21 -72.4707      22 -72.4567      23 -72.5138      24 -72.3678      25 -72.3705
      26 -72.4659      27 -72.0149      28 -72.4518      29 -72.4978      30 -72.4100
      31 -72.4520      32 -72.5015      33 -72.0542      34 -72.3968      35 -72.4309
      36 -63.8542      37 -64.0911      38 -64.1360      39 -64.1395      40 -64.1663
      41 -64.1817      42 -64.0880      43 -64.1042      44 -64.1107      45 -68.9247
      46 -63.8868      47 -64.6599      48 -64.2064      49 -64.1477      50 -64.1792
      51 -64.1387      52 -64.1055      53 -64.1169      54 -63.8656      55 -64.0775
      56 -64.1369      57 -64.1321      58 -64.1144      59 -64.1871      60 -64.1266
      61 -64.1033      62 -64.1738      63 -68.9251      64 -64.1279      65 -64.1995
      66 -64.6757      67 -64.1241      68 -64.1817      69 -63.9052      70 -64.0906
      71 -64.1541      72 -64.2034      73 -64.1350      74 -64.1392      75 -64.1832
      76 -64.1462      77 -64.1488      78 -64.1249      79 -64.0285      80 -64.0663
      81 -64.4156      82 -64.2454      83 -64.3216      84 -64.1905      85 -64.1649
      86 -64.1904      87 -63.9744      88 -64.0552      89 -64.1020      90 -64.1937
      91 -64.1059      92 -64.1721      93 -64.1314      94 -64.0884      95 -64.1592
      96 -64.1538      97 -64.0141      98 -64.1440      99 -64.4391     100 -63.9730
     101 -64.1966     102 -64.3122     103 -64.0862     104 -64.1802     105 -64.2545
     106 -64.0562     107 -64.1709
 
 
 
 E-fermi :   2.3981     XC(G=0):  -8.7405     alpha+bet :-12.3988

 Fermi energy:         2.3981372726

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4929      1.00000
      2     -58.4786      1.00000
      3     -58.4684      1.00000
      4     -58.4675      1.00000
      5     -58.4621      1.00000
      6     -58.4574      1.00000
      7     -58.4476      1.00000
      8     -58.4452      1.00000
      9     -58.4441      1.00000
     10     -58.4382      1.00000
     11     -58.4360      1.00000
     12     -58.4304      1.00000
     13     -58.4245      1.00000
     14     -58.4164      1.00000
     15     -58.4142      1.00000
     16     -58.4111      1.00000
     17     -58.4090      1.00000
     18     -58.3983      1.00000
     19     -58.3943      1.00000
     20     -58.3933      1.00000
     21     -58.3929      1.00000
     22     -58.3877      1.00000
     23     -58.3656      1.00000
     24     -58.3574      1.00000
     25     -58.3438      1.00000
     26     -58.3269      1.00000
     27     -58.3237      1.00000
     28     -58.1280      1.00000
     29     -58.1240      1.00000
     30     -58.1009      1.00000
     31     -58.0868      1.00000
     32     -58.0728      1.00000
     33     -58.0546      1.00000
     34     -58.0379      1.00000
     35     -58.0191      1.00000
     36     -33.3154      1.00000
     37     -33.2915      1.00000
     38     -33.2800      1.00000
     39     -33.2611      1.00000
     40     -33.2583      1.00000
     41     -33.2556      1.00000
     42     -33.2343      1.00000
     43     -33.2294      1.00000
     44     -33.2112      1.00000
     45     -33.2089      1.00000
     46     -33.2053      1.00000
     47     -33.2030      1.00000
     48     -33.1997      1.00000
     49     -33.1918      1.00000
     50     -33.1843      1.00000
     51     -33.1707      1.00000
     52     -33.1647      1.00000
     53     -33.1589      1.00000
     54     -33.1501      1.00000
     55     -33.1399      1.00000
     56     -33.1318      1.00000
     57     -33.1229      1.00000
     58     -33.1190      1.00000
     59     -33.1168      1.00000
     60     -33.1128      1.00000
     61     -33.1082      1.00000
     62     -33.0984      1.00000
     63     -33.0924      1.00000
     64     -33.0905      1.00000
     65     -33.0865      1.00000
     66     -33.0838      1.00000
     67     -33.0720      1.00000
     68     -33.0700      1.00000
     69     -33.0681      1.00000
     70     -33.0652      1.00000
     71     -33.0637      1.00000
     72     -33.0522      1.00000
     73     -33.0505      1.00000
     74     -33.0490      1.00000
     75     -33.0451      1.00000
     76     -33.0391      1.00000
     77     -33.0369      1.00000
     78     -33.0331      1.00000
     79     -33.0292      1.00000
     80     -33.0274      1.00000
     81     -33.0225      1.00000
     82     -33.0220      1.00000
     83     -33.0143      1.00000
     84     -33.0118      1.00000
     85     -33.0057      1.00000
     86     -32.9995      1.00000
     87     -32.9972      1.00000
     88     -32.9927      1.00000
     89     -32.9897      1.00000
     90     -32.9867      1.00000
     91     -32.9769      1.00000
     92     -32.9704      1.00000
     93     -32.9657      1.00000
     94     -32.9588      1.00000
     95     -32.9574      1.00000
     96     -32.9470      1.00000
     97     -32.9465      1.00000
     98     -32.9443      1.00000
     99     -32.9426      1.00000
    100     -32.9350      1.00000
    101     -32.9295      1.00000
    102     -32.9230      1.00000
    103     -32.9174      1.00000
    104     -32.9145      1.00000
    105     -32.9133      1.00000
    106     -32.9046      1.00000
    107     -32.9033      1.00000
    108     -32.8972      1.00000
    109     -32.8881      1.00000
    110     -32.8868      1.00000
    111     -32.8836      1.00000
    112     -32.8803      1.00000
    113     -32.8777      1.00000
    114     -32.8709      1.00000
    115     -32.8607      1.00000
    116     -32.8592      1.00000
    117     -32.8529      1.00000
    118     -32.8482      1.00000
    119     -32.8421      1.00000
    120     -32.8162      1.00000
    121     -32.7922      1.00000
    122     -32.7704      1.00000
    123     -32.7683      1.00000
    124     -32.7636      1.00000
    125     -32.7172      1.00000
    126     -32.7108      1.00000
    127     -32.7035      1.00000
    128     -32.6936      1.00000
    129     -32.6893      1.00000
    130     -32.6845      1.00000
    131     -32.6779      1.00000
    132     -32.6738      1.00000
    133     -32.6713      1.00000
    134     -32.6602      1.00000
    135     -32.6375      1.00000
    136     -32.6269      1.00000
    137     -32.6169      1.00000
    138     -32.5956      1.00000
    139     -32.5746      1.00000
    140     -32.5571      1.00000
    141     -26.5979      1.00000
    142     -17.1687      1.00000
    143     -16.8100      1.00000
    144     -16.7994      1.00000
    145     -16.7687      1.00000
    146     -16.7029      1.00000
    147     -16.5846      1.00000
    148     -16.5742      1.00000
    149     -16.5224      1.00000
    150     -16.4991      1.00000
    151     -16.4664      1.00000
    152     -16.4265      1.00000
    153     -16.2799      1.00000
    154     -16.2369      1.00000
    155     -16.2211      1.00000
    156     -16.1225      1.00000
    157     -16.0993      1.00000
    158     -16.0506      1.00000
    159     -15.9821      1.00000
    160     -15.9691      1.00000
    161     -15.9625      1.00000
    162     -15.9544      1.00000
    163     -15.9541      1.00000
    164     -15.9451      1.00000
    165     -15.9089      1.00000
    166     -15.9080      1.00000
    167     -15.8979      1.00000
    168     -15.8847      1.00000
    169     -15.8748      1.00000
    170     -15.8641      1.00000
    171     -15.8567      1.00000
    172     -15.8469      1.00000
    173     -15.8393      1.00000
    174     -15.8303      1.00000
    175     -15.8109      1.00000
    176     -15.8052      1.00000
    177     -15.7803      1.00000
    178     -15.7506      1.00000
    179     -15.6966      1.00000
    180     -15.6685      1.00000
    181     -15.6606      1.00000
    182     -15.6486      1.00000
    183     -15.6402      1.00000
    184     -15.6328      1.00000
    185     -15.6279      1.00000
    186     -15.6054      1.00000
    187     -15.5790      1.00000
    188     -15.5626      1.00000
    189     -15.5551      1.00000
    190     -15.5437      1.00000
    191     -15.5316      1.00000
    192     -15.5263      1.00000
    193     -15.5160      1.00000
    194     -15.4991      1.00000
    195     -15.4841      1.00000
    196     -15.4762      1.00000
    197     -15.4651      1.00000
    198     -15.4578      1.00000
    199     -15.4456      1.00000
    200     -15.4376      1.00000
    201     -15.4289      1.00000
    202     -15.4096      1.00000
    203     -15.3990      1.00000
    204     -15.3711      1.00000
    205     -15.3467      1.00000
    206     -15.3322      1.00000
    207     -15.3006      1.00000
    208     -15.1660      1.00000
    209     -15.1023      1.00000
    210     -15.0703      1.00000
    211     -15.0449      1.00000
    212     -13.2867      1.00000
    213      -6.4771      1.00000
    214      -6.1087      1.00000
    215      -4.3179      1.00000
    216      -3.0500      1.00000
    217      -3.0174      1.00000
    218      -3.0151      1.00000
    219      -2.9846      1.00000
    220      -2.9790      1.00000
    221      -2.9691      1.00000
    222      -2.9672      1.00000
    223      -2.9573      1.00000
    224      -2.9240      1.00000
    225      -2.9039      1.00000
    226      -2.9003      1.00000
    227      -2.8875      1.00000
    228      -2.8492      1.00000
    229      -2.8462      1.00000
    230      -2.8406      1.00000
    231      -2.7994      1.00000
    232      -2.7705      1.00000
    233      -2.7472      1.00000
    234      -2.7316      1.00000
    235      -2.6388      1.00000
    236      -2.5120      1.00000
    237      -2.5005      1.00000
    238      -2.4295      1.00000
    239      -2.3750      1.00000
    240      -2.3705      1.00000
    241      -2.3259      1.00000
    242      -2.3189      1.00000
    243      -2.2647      1.00000
    244      -2.1709      1.00000
    245      -2.1491      1.00000
    246      -2.1351      1.00000
    247      -2.0919      1.00000
    248      -1.9860      1.00000
    249      -1.9831      1.00000
    250      -1.9782      1.00000
    251      -1.9359      1.00000
    252      -1.9305      1.00000
    253      -1.9226      1.00000
    254      -1.9131      1.00000
    255      -1.9095      1.00000
    256      -1.9053      1.00000
    257      -1.8886      1.00000
    258      -1.8836      1.00000
    259      -1.8670      1.00000
    260      -1.8586      1.00000
    261      -1.8310      1.00000
    262      -1.8122      1.00000
    263      -1.7829      1.00000
    264      -1.7762      1.00000
    265      -1.7610      1.00000
    266      -1.7416      1.00000
    267      -1.7186      1.00000
    268      -1.7106      1.00000
    269      -1.7008      1.00000
    270      -1.6622      1.00000
    271      -1.6509      1.00000
    272      -1.6418      1.00000
    273      -1.6392      1.00000
    274      -1.6085      1.00000
    275      -1.5947      1.00000
    276      -1.5756      1.00000
    277      -1.5633      1.00000
    278      -1.4588      1.00000
    279      -1.4375      1.00000
    280      -1.4215      1.00000
    281      -1.4105      1.00000
    282      -1.3623      1.00000
    283      -1.3545      1.00000
    284      -1.3205      1.00000
    285      -1.2975      1.00000
    286      -1.2917      1.00000
    287      -1.2632      1.00000
    288      -1.2568      1.00000
    289      -1.2340      1.00000
    290      -1.2253      1.00000
    291      -1.2160      1.00000
    292      -1.2114      1.00000
    293      -1.1835      1.00000
    294      -1.1732      1.00000
    295      -1.1558      1.00000
    296      -1.1468      1.00000
    297      -1.1280      1.00000
    298      -1.1237      1.00000
    299      -1.1099      1.00000
    300      -1.0988      1.00000
    301      -1.0824      1.00000
    302      -1.0770      1.00000
    303      -1.0614      1.00000
    304      -1.0516      1.00000
    305      -1.0378      1.00000
    306      -1.0226      1.00000
    307      -1.0168      1.00000
    308      -0.9933      1.00000
    309      -0.9718      1.00000
    310      -0.9571      1.00000
    311      -0.9531      1.00000
    312      -0.9474      1.00000
    313      -0.9468      1.00000
    314      -0.9120      1.00000
    315      -0.9051      1.00000
    316      -0.8981      1.00000
    317      -0.8404      1.00000
    318      -0.8184      1.00000
    319      -0.7986      1.00000
    320      -0.7556      1.00000
    321      -0.7124      1.00000
    322      -0.7101      1.00000
    323      -0.6304      1.00000
    324      -0.5944      1.00000
    325      -0.5451      1.00000
    326      -0.5279      1.00000
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    566      10.1981      0.00000
    567      10.2159      0.00000
    568      10.2296      0.00000
 Fermi energy:         2.3981372726

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4929      1.00000
      2     -58.4786      1.00000
      3     -58.4685      1.00000
      4     -58.4674      1.00000
      5     -58.4620      1.00000
      6     -58.4574      1.00000
      7     -58.4475      1.00000
      8     -58.4451      1.00000
      9     -58.4441      1.00000
     10     -58.4382      1.00000
     11     -58.4361      1.00000
     12     -58.4304      1.00000
     13     -58.4245      1.00000
     14     -58.4163      1.00000
     15     -58.4142      1.00000
     16     -58.4111      1.00000
     17     -58.4090      1.00000
     18     -58.3988      1.00000
     19     -58.3943      1.00000
     20     -58.3931      1.00000
     21     -58.3927      1.00000
     22     -58.3877      1.00000
     23     -58.3656      1.00000
     24     -58.3574      1.00000
     25     -58.3437      1.00000
     26     -58.3269      1.00000
     27     -58.3237      1.00000
     28     -58.1288      1.00000
     29     -58.1233      1.00000
     30     -58.1022      1.00000
     31     -58.0853      1.00000
     32     -58.0741      1.00000
     33     -58.0533      1.00000
     34     -58.0358      1.00000
     35     -58.0214      1.00000
     36     -33.3154      1.00000
     37     -33.2915      1.00000
     38     -33.2800      1.00000
     39     -33.2611      1.00000
     40     -33.2583      1.00000
     41     -33.2556      1.00000
     42     -33.2343      1.00000
     43     -33.2294      1.00000
     44     -33.2112      1.00000
     45     -33.2089      1.00000
     46     -33.2053      1.00000
     47     -33.2030      1.00000
     48     -33.1997      1.00000
     49     -33.1917      1.00000
     50     -33.1843      1.00000
     51     -33.1707      1.00000
     52     -33.1648      1.00000
     53     -33.1588      1.00000
     54     -33.1501      1.00000
     55     -33.1399      1.00000
     56     -33.1318      1.00000
     57     -33.1230      1.00000
     58     -33.1190      1.00000
     59     -33.1168      1.00000
     60     -33.1128      1.00000
     61     -33.1082      1.00000
     62     -33.0984      1.00000
     63     -33.0924      1.00000
     64     -33.0905      1.00000
     65     -33.0864      1.00000
     66     -33.0838      1.00000
     67     -33.0720      1.00000
     68     -33.0700      1.00000
     69     -33.0681      1.00000
     70     -33.0651      1.00000
     71     -33.0637      1.00000
     72     -33.0522      1.00000
     73     -33.0506      1.00000
     74     -33.0491      1.00000
     75     -33.0451      1.00000
     76     -33.0391      1.00000
     77     -33.0369      1.00000
     78     -33.0331      1.00000
     79     -33.0291      1.00000
     80     -33.0274      1.00000
     81     -33.0225      1.00000
     82     -33.0220      1.00000
     83     -33.0143      1.00000
     84     -33.0118      1.00000
     85     -33.0057      1.00000
     86     -32.9995      1.00000
     87     -32.9972      1.00000
     88     -32.9926      1.00000
     89     -32.9898      1.00000
     90     -32.9867      1.00000
     91     -32.9769      1.00000
     92     -32.9704      1.00000
     93     -32.9657      1.00000
     94     -32.9588      1.00000
     95     -32.9574      1.00000
     96     -32.9470      1.00000
     97     -32.9465      1.00000
     98     -32.9443      1.00000
     99     -32.9426      1.00000
    100     -32.9350      1.00000
    101     -32.9295      1.00000
    102     -32.9230      1.00000
    103     -32.9174      1.00000
    104     -32.9145      1.00000
    105     -32.9133      1.00000
    106     -32.9046      1.00000
    107     -32.9032      1.00000
    108     -32.8972      1.00000
    109     -32.8882      1.00000
    110     -32.8870      1.00000
    111     -32.8834      1.00000
    112     -32.8802      1.00000
    113     -32.8778      1.00000
    114     -32.8715      1.00000
    115     -32.8602      1.00000
    116     -32.8590      1.00000
    117     -32.8530      1.00000
    118     -32.8481      1.00000
    119     -32.8421      1.00000
    120     -32.8162      1.00000
    121     -32.7930      1.00000
    122     -32.7703      1.00000
    123     -32.7683      1.00000
    124     -32.7631      1.00000
    125     -32.7169      1.00000
    126     -32.7112      1.00000
    127     -32.7041      1.00000
    128     -32.6939      1.00000
    129     -32.6887      1.00000
    130     -32.6848      1.00000
    131     -32.6778      1.00000
    132     -32.6739      1.00000
    133     -32.6709      1.00000
    134     -32.6600      1.00000
    135     -32.6360      1.00000
    136     -32.6283      1.00000
    137     -32.6162      1.00000
    138     -32.5964      1.00000
    139     -32.5737      1.00000
    140     -32.5582      1.00000
    141     -26.5977      1.00000
    142     -17.1686      1.00000
    143     -16.8099      1.00000
    144     -16.7993      1.00000
    145     -16.7688      1.00000
    146     -16.7028      1.00000
    147     -16.5844      1.00000
    148     -16.5742      1.00000
    149     -16.5224      1.00000
    150     -16.4992      1.00000
    151     -16.4664      1.00000
    152     -16.4263      1.00000
    153     -16.2798      1.00000
    154     -16.2370      1.00000
    155     -16.2211      1.00000
    156     -16.1225      1.00000
    157     -16.0994      1.00000
    158     -16.0507      1.00000
    159     -15.9817      1.00000
    160     -15.9694      1.00000
    161     -15.9624      1.00000
    162     -15.9551      1.00000
    163     -15.9530      1.00000
    164     -15.9452      1.00000
    165     -15.9089      1.00000
    166     -15.9080      1.00000
    167     -15.8980      1.00000
    168     -15.8845      1.00000
    169     -15.8748      1.00000
    170     -15.8643      1.00000
    171     -15.8569      1.00000
    172     -15.8470      1.00000
    173     -15.8392      1.00000
    174     -15.8304      1.00000
    175     -15.8110      1.00000
    176     -15.8048      1.00000
    177     -15.7802      1.00000
    178     -15.7506      1.00000
    179     -15.6968      1.00000
    180     -15.6685      1.00000
    181     -15.6605      1.00000
    182     -15.6484      1.00000
    183     -15.6402      1.00000
    184     -15.6327      1.00000
    185     -15.6279      1.00000
    186     -15.6054      1.00000
    187     -15.5791      1.00000
    188     -15.5622      1.00000
    189     -15.5551      1.00000
    190     -15.5440      1.00000
    191     -15.5316      1.00000
    192     -15.5264      1.00000
    193     -15.5160      1.00000
    194     -15.4989      1.00000
    195     -15.4842      1.00000
    196     -15.4760      1.00000
    197     -15.4651      1.00000
    198     -15.4577      1.00000
    199     -15.4454      1.00000
    200     -15.4375      1.00000
    201     -15.4289      1.00000
    202     -15.4098      1.00000
    203     -15.3992      1.00000
    204     -15.3711      1.00000
    205     -15.3465      1.00000
    206     -15.3323      1.00000
    207     -15.3006      1.00000
    208     -15.1682      1.00000
    209     -15.1037      1.00000
    210     -15.0718      1.00000
    211     -15.0398      1.00000
    212     -13.2864      1.00000
    213      -6.4854      1.00000
    214      -6.1103      1.00000
    215      -4.3061      1.00000
    216      -3.0503      1.00000
    217      -3.0174      1.00000
    218      -3.0151      1.00000
    219      -2.9847      1.00000
    220      -2.9793      1.00000
    221      -2.9692      1.00000
    222      -2.9669      1.00000
    223      -2.9572      1.00000
    224      -2.9241      1.00000
    225      -2.9039      1.00000
    226      -2.9004      1.00000
    227      -2.8875      1.00000
    228      -2.8496      1.00000
    229      -2.8459      1.00000
    230      -2.8405      1.00000
    231      -2.7994      1.00000
    232      -2.7705      1.00000
    233      -2.7476      1.00000
    234      -2.7313      1.00000
    235      -2.6388      1.00000
    236      -2.5127      1.00000
    237      -2.5000      1.00000
    238      -2.4295      1.00000
    239      -2.3752      1.00000
    240      -2.3701      1.00000
    241      -2.3255      1.00000
    242      -2.3191      1.00000
    243      -2.2643      1.00000
    244      -2.1719      1.00000
    245      -2.1487      1.00000
    246      -2.1341      1.00000
    247      -2.0922      1.00000
    248      -1.9861      1.00000
    249      -1.9818      1.00000
    250      -1.9788      1.00000
    251      -1.9359      1.00000
    252      -1.9303      1.00000
    253      -1.9227      1.00000
    254      -1.9130      1.00000
    255      -1.9085      1.00000
    256      -1.9051      1.00000
    257      -1.8888      1.00000
    258      -1.8835      1.00000
    259      -1.8670      1.00000
    260      -1.8585      1.00000
    261      -1.8309      1.00000
    262      -1.8120      1.00000
    263      -1.7832      1.00000
    264      -1.7758      1.00000
    265      -1.7610      1.00000
    266      -1.7415      1.00000
    267      -1.7186      1.00000
    268      -1.7108      1.00000
    269      -1.7009      1.00000
    270      -1.6629      1.00000
    271      -1.6507      1.00000
    272      -1.6409      1.00000
    273      -1.6390      1.00000
    274      -1.6086      1.00000
    275      -1.5946      1.00000
    276      -1.5754      1.00000
    277      -1.5641      1.00000
    278      -1.4594      1.00000
    279      -1.4369      1.00000
    280      -1.4219      1.00000
    281      -1.4101      1.00000
    282      -1.3620      1.00000
    283      -1.3549      1.00000
    284      -1.3204      1.00000
    285      -1.2980      1.00000
    286      -1.2913      1.00000
    287      -1.2631      1.00000
    288      -1.2570      1.00000
    289      -1.2336      1.00000
    290      -1.2258      1.00000
    291      -1.2157      1.00000
    292      -1.2117      1.00000
    293      -1.1835      1.00000
    294      -1.1732      1.00000
    295      -1.1558      1.00000
    296      -1.1470      1.00000
    297      -1.1269      1.00000
    298      -1.1250      1.00000
    299      -1.1095      1.00000
    300      -1.0992      1.00000
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    304      -1.0522      1.00000
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    354       0.4018      1.00000
    355       0.4128      1.00000
    356       0.4458      1.00000
    357       0.4648      1.00000
    358       0.4895      1.00000
    359       0.4926      1.00000
    360       0.5367      1.00000
    361       0.5512      1.00000
    362       0.5601      1.00000
    363       0.5945      1.00000
    364       0.6290      1.00000
    365       0.6479      1.00000
    366       0.6662      1.00000
    367       0.6875      1.00000
    368       0.7176      1.00000
    369       0.7244      1.00000
    370       0.7473      1.00000
    371       0.7815      1.00000
    372       0.8007      1.00000
    373       0.8288      1.00000
    374       0.8446      1.00000
    375       0.9291      1.00000
    376       0.9359      1.00000
    377       0.9867      1.00000
    378       1.0338      1.00000
    379       1.0663      1.00000
    380       1.0767      1.00000
    381       1.0870      1.00000
    382       1.1312      1.00000
    383       1.1611      1.00000
    384       1.1840      1.00000
    385       1.1934      1.00000
    386       1.2198      1.00000
    387       1.2465      1.00000
    388       1.2640      1.00000
    389       1.2971      1.00000
    390       1.2979      1.00000
    391       1.3134      1.00000
    392       1.3223      1.00000
    393       1.3648      1.00000
    394       1.3709      1.00000
    395       1.3719      1.00000
    396       1.3905      1.00000
    397       1.3951      1.00000
    398       1.4007      1.00000
    399       1.4152      1.00000
    400       1.4226      1.00000
    401       1.4403      1.00000
    402       1.4472      1.00000
    403       1.4515      1.00000
    404       1.4868      1.00000
    405       1.5094      1.00000
    406       1.5465      1.00000
    407       1.5627      1.00000
    408       1.5915      1.00000
    409       1.6211      1.00000
    410       1.6467      1.00000
    411       1.6638      1.00000
    412       1.6775      1.00000
    413       1.7773      1.00000
    414       1.8628      1.00000
    415       1.9043      1.00000
    416       1.9419      1.00000
    417       1.9599      1.00000
    418       1.9741      1.00000
    419       1.9826      1.00000
    420       1.9891      1.00000
    421       2.0071      1.00000
    422       2.0262      1.00000
    423       2.0853      1.00000
    424       2.1330      1.00000
    425       2.1404      1.00000
    426       2.1600      1.00000
    427       5.0367      0.00000
    428       6.0216      0.00000
    429       6.3599      0.00000
    430       6.4576      0.00000
    431       6.7495      0.00000
    432       6.8923      0.00000
    433       6.9071      0.00000
    434       6.9248      0.00000
    435       6.9499      0.00000
    436       6.9592      0.00000
    437       6.9675      0.00000
    438       6.9786      0.00000
    439       6.9920      0.00000
    440       7.0587      0.00000
    441       7.0889      0.00000
    442       7.0948      0.00000
    443       7.0994      0.00000
    444       7.1119      0.00000
    445       7.1158      0.00000
    446       7.1314      0.00000
    447       7.1393      0.00000
    448       7.1533      0.00000
    449       7.1568      0.00000
    450       7.1749      0.00000
    451       7.1886      0.00000
    452       7.1992      0.00000
    453       7.2090      0.00000
    454       7.2268      0.00000
    455       7.2616      0.00000
    456       7.2664      0.00000
    457       7.2721      0.00000
    458       7.2766      0.00000
    459       7.2898      0.00000
    460       7.3061      0.00000
    461       7.3249      0.00000
    462       7.3537      0.00000
    463       7.3616      0.00000
    464       7.3895      0.00000
    465       7.3990      0.00000
    466       7.4242      0.00000
    467       7.4324      0.00000
    468       7.4402      0.00000
    469       7.4648      0.00000
    470       7.4713      0.00000
    471       7.4884      0.00000
    472       7.5089      0.00000
    473       7.5110      0.00000
    474       7.5418      0.00000
    475       7.5550      0.00000
    476       7.5631      0.00000
    477       7.5764      0.00000
    478       7.5966      0.00000
    479       7.6057      0.00000
    480       7.6115      0.00000
    481       7.6237      0.00000
    482       7.6282      0.00000
    483       7.6651      0.00000
    484       7.6738      0.00000
    485       7.6914      0.00000
    486       7.7190      0.00000
    487       7.7388      0.00000
    488       7.7639      0.00000
    489       7.7806      0.00000
    490       7.8675      0.00000
    491       7.8757      0.00000
    492       7.8792      0.00000
    493       7.8856      0.00000
    494       7.9093      0.00000
    495       7.9189      0.00000
    496       7.9516      0.00000
    497       7.9634      0.00000
    498       7.9679      0.00000
    499       7.9805      0.00000
    500       7.9932      0.00000
    501       8.0198      0.00000
    502       8.0434      0.00000
    503       8.0553      0.00000
    504       8.1055      0.00000
    505       8.1707      0.00000
    506       8.2447      0.00000
    507       8.2826      0.00000
    508       8.2852      0.00000
    509       8.3013      0.00000
    510       8.3440      0.00000
    511       8.3448      0.00000
    512       8.3789      0.00000
    513       8.3823      0.00000
    514       8.3886      0.00000
    515       8.4085      0.00000
    516       8.4276      0.00000
    517       8.4609      0.00000
    518       8.4744      0.00000
    519       8.4827      0.00000
    520       8.5062      0.00000
    521       8.5760      0.00000
    522       8.5964      0.00000
    523       8.5973      0.00000
    524       8.6544      0.00000
    525       8.6614      0.00000
    526       8.7343      0.00000
    527       8.8307      0.00000
    528       8.8464      0.00000
    529       8.8807      0.00000
    530       8.8993      0.00000
    531       8.9480      0.00000
    532       8.9820      0.00000
    533       9.0105      0.00000
    534       9.0277      0.00000
    535       9.0554      0.00000
    536       9.1122      0.00000
    537       9.1544      0.00000
    538       9.1912      0.00000
    539       9.1951      0.00000
    540       9.2227      0.00000
    541       9.2333      0.00000
    542       9.2651      0.00000
    543       9.2748      0.00000
    544       9.3539      0.00000
    545       9.3657      0.00000
    546       9.5003      0.00000
    547       9.5345      0.00000
    548       9.6915      0.00000
    549       9.7129      0.00000
    550       9.7862      0.00000
    551       9.8229      0.00000
    552       9.8249      0.00000
    553       9.8522      0.00000
    554       9.8896      0.00000
    555       9.9026      0.00000
    556       9.9192      0.00000
    557       9.9402      0.00000
    558       9.9668      0.00000
    559       9.9852      0.00000
    560      10.0132      0.00000
    561      10.0644      0.00000
    562      10.0683      0.00000
    563      10.0977      0.00000
    564      10.1456      0.00000
    565      10.1601      0.00000
    566      10.1978      0.00000
    567      10.2161      0.00000
    568      10.2301      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.132   0.021   0.009  -0.001  -0.027  -0.009   0.001
-19.132   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.105   0.042  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.004  -0.001 -23.156   0.003   0.001   7.545
 -0.027   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.009   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.011  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.049  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.132   0.021   0.009  -0.000  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.000  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.016   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.013
 -0.135   1.565  -0.005  -0.001   0.000  -0.117  -0.013   0.003  -0.042   0.517  -0.290   0.009  -0.311   0.027  -0.322   0.191
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.028  -0.454   0.211   0.010   0.451  -0.018   0.290  -0.131
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.035   0.055  -0.005   0.301  -0.006   0.020  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.312  -0.013  -0.036  -0.007   0.006
 -0.003  -0.042   0.005   0.002   0.020   0.028   0.010   0.046   3.157  -0.064   0.072   0.585   0.180  -1.884   0.037  -0.050
  0.038   0.517  -0.081   0.001   0.002  -0.454  -0.035   0.012  -0.064   4.296  -0.614  -0.046  -1.336   0.037  -2.673   0.383
 -0.015  -0.290   0.043   0.017  -0.002   0.211   0.055  -0.010   0.072  -0.614   8.537   0.050   0.515  -0.050   0.379  -5.559
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.046   0.050   3.257   0.057  -0.373   0.027  -0.034
 -0.032  -0.311   0.093   0.062  -0.003   0.451   0.301  -0.013   0.180  -1.336   0.515   0.057  10.432  -0.124   0.869  -0.356
  0.003   0.027  -0.005  -0.002  -0.019  -0.018  -0.006  -0.036  -1.884   0.037  -0.050  -0.373  -0.124   1.130  -0.023   0.035
 -0.034  -0.322   0.071  -0.002  -0.002   0.290   0.020  -0.007   0.037  -2.673   0.379   0.027   0.869  -0.023   1.690  -0.249
  0.013   0.191  -0.036  -0.015   0.002  -0.131  -0.033   0.006  -0.050   0.383  -5.559  -0.034  -0.356   0.035  -0.249   3.663
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.028  -0.034  -2.068  -0.038   0.242  -0.017   0.024
  0.027   0.196  -0.079  -0.055   0.002  -0.286  -0.208   0.008  -0.124   0.866  -0.357  -0.038  -6.915   0.086  -0.582   0.252
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.695  10.244
    2        2.255   6.326   1.792  10.374
    3        2.255   6.327   1.791  10.373
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.251   6.326   1.770  10.348
   10        2.235   6.315   1.675  10.224
   11        2.230   6.302   1.672  10.204
   12        2.230   6.321   1.626  10.177
   13        2.232   6.324   1.624  10.179
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.658  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.619  10.162
   23        2.229   6.316   1.616  10.160
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.320   1.626  10.177
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.167
   33        2.235   6.315   1.674  10.223
   34        2.230   6.319   1.618  10.167
   35        2.232   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.618   3.347   0.000   4.966
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.130
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.129
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.577   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.140
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.553   0.000   5.129
   98        1.575   3.549   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.300  57.820 725.953



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000   0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000   0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000   0.000   0.000   0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1184: real time    0.1184
    FORLOC:  cpu time    0.0328: real time    0.0328
    FORHF :  cpu time  115.4023: real time  119.1129
    FORNL :  cpu time    0.8407: real time    0.8896
    STRESS:  cpu time    2.5638: real time    2.7328
    FORCOR:  cpu time    0.3502: real time    0.3547
    FORHAR:  cpu time    0.0472: real time    0.0477
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21482.28104-21473.37057-14964.62596   211.83451   310.09445   293.70700
  Hartree  7277.60143  7284.14316 11520.52620    88.98153   192.49696   184.30808
  E(xc)   -3311.07517 -3311.06541 -3309.94801     0.37804     0.22940     0.20657
  Local     -77.86340   -93.14355-10785.25201  -277.39106  -494.33904  -470.27525
  n-local -1039.51844 -1039.42839 -1036.49238    -2.55580    -2.40127    -2.30560
  augment  2306.31559  2306.20841  2302.19666    -1.29472     0.23778     0.20212
  Kinetic 15836.71494 15835.96590 15790.03988   -19.27073    -4.38184    -3.89636
  Fock    -2681.56347 -2681.38555 -2681.43825    -0.68220    -1.01542    -0.94666
  -------------------------------------------------------------------------------------
  Total      -2.42634    -2.83276     4.24936    -0.00044     0.92102     0.99990
  in kB      -3.16611    -3.69644     5.54494    -0.00057     1.20182     1.30476
  external pressure =       -0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.123E+02 0.890E+02 -.492E+01   0.123E+02 -.898E+02 0.518E+01   0.849E-01 -.266E+01 -.552E+00   -.146E-02 -.819E-02 -.129E-01
   0.143E+02 -.193E+03 0.154E+02   -.145E+02 0.190E+03 -.169E+02   -.595E-01 -.209E+01 -.158E+01   -.752E-02 0.115E-01 0.687E-02
   0.192E+03 -.157E+02 -.189E+02   -.189E+03 0.159E+02 0.204E+02   0.204E+01 0.336E-01 0.156E+01   -.238E-01 0.246E-02 0.889E-02
   0.314E+02 0.530E+02 0.206E+01   -.315E+02 -.530E+02 -.201E+01   0.343E-01 -.160E-01 0.110E+00   0.107E-01 0.684E-02 -.540E-02
   0.448E+02 -.453E+02 -.904E+00   -.445E+02 0.451E+02 0.873E+00   0.314E+00 -.288E+00 0.191E-01   0.704E-02 0.140E-01 0.350E-03
   -.897E+02 0.967E+01 0.239E+01   0.905E+02 -.969E+01 -.280E+01   0.263E+01 -.539E-01 0.497E+00   -.957E-02 -.118E-01 0.157E-01
   -.173E+02 0.148E+02 0.933E+00   0.176E+02 -.151E+02 -.925E+00   0.310E+00 -.292E+00 0.385E-01   0.550E-02 0.106E-01 -.560E-02
   -.531E+02 -.309E+02 -.830E+00   0.531E+02 0.309E+02 0.760E+00   0.364E-01 0.112E-01 -.559E-01   0.795E-02 0.457E-02 0.323E-02
   0.151E+02 0.908E+01 -.296E+03   -.155E+02 -.833E+01 0.293E+03   -.353E+00 0.153E+01 -.158E+01   -.114E-01 -.707E-02 0.770E-02
   -.160E+01 0.788E+02 -.150E+03   0.145E+01 -.808E+02 0.151E+03   -.105E+00 -.169E+01 0.118E+01   -.165E-01 0.239E-01 -.618E-02
   -.173E+01 -.103E+03 -.424E+02   0.146E+01 0.100E+03 0.413E+02   -.216E+00 -.230E+01 -.154E+00   0.195E-01 0.885E-02 -.637E-02
   0.460E+02 -.307E+02 -.443E+02   -.460E+02 0.307E+02 0.446E+02   -.136E+00 0.804E-02 0.150E+00   0.184E-03 -.928E-02 -.113E-01
   0.435E+02 0.296E+02 -.627E+02   -.436E+02 -.297E+02 0.624E+02   -.131E-01 -.147E+00 -.366E+00   -.156E-01 0.200E-02 -.421E-02
   0.247E+02 0.464E+01 -.184E+02   -.246E+02 -.466E+01 0.183E+02   0.101E+00 -.909E-01 -.434E-02   0.303E-01 0.112E-01 0.811E-02
   -.471E+02 -.211E+02 -.305E+02   0.471E+02 0.211E+02 0.309E+02   -.387E-01 0.160E-01 0.344E+00   0.564E-02 0.252E-02 0.215E-02
   -.215E+02 0.212E+02 -.313E+02   0.217E+02 -.213E+02 0.311E+02   0.555E-01 -.146E+00 -.686E-01   -.347E-02 0.673E-02 0.128E-01
   -.239E+02 0.325E-01 -.118E+02   0.240E+02 -.278E-01 0.119E+02   -.446E-01 -.986E-01 0.969E-01   0.367E-01 0.165E-01 0.131E-01
   0.289E+02 -.310E+02 -.209E+00   -.281E+02 0.302E+02 0.198E+00   0.575E+00 -.592E+00 -.606E-01   -.232E-01 0.103E-01 0.166E-02
   -.987E+00 0.200E+02 0.664E+01   0.424E+00 -.191E+02 -.623E+01   -.943E+00 0.595E+00 0.296E+00   -.175E-01 0.109E-01 0.259E-02
   0.223E+02 -.400E+01 -.483E+01   -.223E+02 0.395E+01 0.483E+01   0.564E-01 -.108E+00 0.103E+00   0.680E-02 -.758E-03 0.585E-02
   0.760E+01 -.233E+02 0.399E+01   -.757E+01 0.233E+02 -.393E+01   0.157E+00 -.682E-01 -.167E+00   -.151E-01 -.439E-03 0.436E-03
   0.354E+01 0.233E+02 0.171E+02   -.365E+01 -.230E+02 -.169E+02   -.121E+00 0.202E+00 0.150E+00   -.789E-03 -.314E-03 0.699E-02
   0.928E+00 -.154E+00 0.933E+00   -.859E+00 0.266E-01 -.946E+00   0.869E-01 -.111E-01 0.322E-01   0.140E-01 0.156E-01 0.247E-03
   -.179E+02 -.774E+00 -.517E+01   0.170E+02 0.137E+01 0.477E+01   -.651E+00 0.814E+00 -.270E+00   -.170E-01 -.125E-02 0.581E-02
   -.286E+01 0.402E+01 -.831E-01   0.310E+01 -.426E+01 0.106E+00   0.125E+00 -.197E+00 -.611E-02   -.198E-01 0.102E-01 0.155E-01
   -.234E+02 -.844E+00 -.165E+02   0.232E+02 0.903E+00 0.163E+02   -.192E+00 0.791E-01 -.150E+00   0.494E-02 0.109E-01 0.260E-02
   -.105E+02 -.149E+02 0.295E+03   0.974E+01 0.154E+02 -.293E+03   -.148E+01 0.310E+00 0.146E+01   -.971E-02 -.128E-01 0.781E-02
   0.213E+02 0.494E+02 0.327E+02   -.213E+02 -.494E+02 -.331E+02   0.582E-01 0.312E-01 -.320E+00   0.471E-02 -.539E-02 -.116E-01
   0.292E+02 -.469E+02 0.470E+02   -.292E+02 0.468E+02 -.472E+02   0.883E-03 0.722E-01 -.132E+00   0.925E-02 -.766E-02 0.725E-03
   0.110E+03 0.885E+00 0.420E+02   -.107E+03 -.621E+00 -.410E+02   0.245E+01 0.216E+00 0.990E-01   -.248E-02 -.690E-02 -.673E-03
   0.400E+00 0.250E+02 0.106E+02   -.399E+00 -.250E+02 -.106E+02   0.147E+00 0.523E-01 -.146E+00   -.263E-03 -.101E-01 -.123E-01
   -.378E+01 -.243E+02 0.178E+02   0.377E+01 0.242E+02 -.178E+02   0.995E-01 -.967E-01 -.943E-02   0.175E-01 -.141E-01 -.384E-02
   -.840E+02 0.120E+01 0.148E+03   0.859E+02 -.104E+01 -.149E+03   0.165E+01 0.698E-01 -.123E+01   -.160E-01 -.113E-01 0.126E-01
   -.223E+02 0.202E+02 0.328E+02   0.224E+02 -.204E+02 -.327E+02   0.272E+00 -.210E+00 0.849E-01   0.342E-02 -.653E-02 -.526E-02
   -.295E+02 -.397E+02 0.629E+02   0.296E+02 0.398E+02 -.626E+02   0.167E+00 0.980E-01 0.377E+00   0.594E-02 -.954E-02 -.271E-02
   0.925E+01 0.886E+01 -.134E+03   -.953E+01 -.798E+01 0.138E+03   0.260E+00 -.790E+00 -.341E+01   -.142E-01 -.167E-02 -.193E-01
   0.912E+00 0.919E+02 0.768E+02   -.103E+01 -.101E+03 -.839E+02   0.108E+00 0.788E+01 0.621E+01   -.508E-02 0.469E-02 -.862E-02
   0.928E+01 -.385E+02 0.674E+02   -.933E+01 0.362E+02 -.756E+02   0.459E-01 0.201E+01 0.722E+01   -.302E-02 0.918E-02 0.155E-02
   0.506E+02 -.428E+01 0.629E+02   -.518E+02 0.430E+01 -.705E+02   0.103E+01 -.266E-01 0.658E+01   -.404E-02 -.740E-02 -.258E-02
   0.109E+02 0.180E+02 0.855E+02   -.106E+02 -.185E+02 -.926E+02   -.299E+00 0.515E+00 0.626E+01   0.246E-02 0.407E-02 0.111E-02
   0.784E+01 -.102E+02 0.886E+02   -.694E+01 0.101E+02 -.960E+02   -.790E+00 0.134E+00 0.646E+01   0.726E-02 0.159E-02 0.331E-03
   -.328E+02 0.471E+01 0.721E+02   0.329E+02 -.475E+01 -.790E+02   -.111E+00 0.388E-01 0.602E+01   0.363E-02 -.800E-02 -.157E-02
   -.113E+02 0.142E+02 0.942E+02   0.114E+02 -.149E+02 -.102E+03   -.104E+00 0.582E+00 0.648E+01   0.305E-02 0.270E-02 0.159E-01
   -.157E+02 -.125E+02 0.922E+02   0.154E+02 0.124E+02 -.998E+02   0.276E+00 0.886E-01 0.663E+01   0.780E-02 0.830E-02 0.710E-02
   0.181E+03 0.793E+02 -.913E+01   -.221E+03 -.116E+03 0.438E+01   0.349E+02 0.321E+02 0.415E+01   0.396E-02 -.203E-01 -.218E-01
   -.261E+02 0.276E+03 -.178E+03   0.269E+02 -.295E+03 0.191E+03   -.659E+00 0.165E+02 -.110E+02   -.619E-02 0.488E-02 -.116E-01
   -.402E+00 0.551E+02 -.748E+02   0.445E+00 -.649E+02 0.798E+02   -.241E-01 0.853E+01 -.440E+01   -.745E-02 -.177E-02 0.227E-04
   0.634E+02 -.303E+02 -.123E+03   -.658E+02 0.296E+02 0.130E+03   0.216E+01 0.629E+00 -.687E+01   -.541E-02 -.179E-02 -.691E-02
   0.856E+02 0.384E+02 -.122E+03   -.888E+02 -.379E+02 0.129E+03   0.286E+01 -.462E+00 -.616E+01   -.171E-01 0.357E-02 0.554E-02
   0.186E+02 0.829E+01 -.101E+03   -.193E+02 -.909E+01 0.108E+03   0.615E+00 0.703E+00 -.646E+01   0.107E-01 -.175E-02 0.868E-03
   -.324E+02 -.231E+02 -.108E+03   0.312E+02 0.237E+02 0.115E+03   0.112E+01 -.476E+00 -.668E+01   -.174E-01 -.521E-03 0.309E-02
   -.187E+02 0.278E+02 -.103E+03   0.177E+02 -.285E+02 0.110E+03   0.938E+00 0.559E+00 -.604E+01   -.159E-02 -.819E-03 -.264E-02
   -.155E+02 0.365E+01 -.106E+03   0.156E+02 -.434E+01 0.113E+03   -.140E+00 0.591E+00 -.675E+01   0.420E-02 0.973E-02 0.860E-02
   -.962E+01 -.928E+01 0.138E+03   0.869E+01 0.958E+01 -.143E+03   0.808E+00 -.251E+00 0.387E+01   -.101E-01 -.109E-01 0.841E-02
   -.719E+01 0.325E+02 -.702E+02   0.752E+01 -.326E+02 0.769E+02   -.258E+00 0.677E-01 -.588E+01   -.522E-02 -.911E-02 -.977E-02
   0.308E+01 -.497E+02 -.621E+02   -.299E+01 0.508E+02 0.695E+02   -.696E-01 -.961E+00 -.648E+01   -.467E-02 -.148E-02 -.218E-02
   0.358E+02 -.863E+01 -.664E+02   -.331E+02 0.861E+01 0.746E+02   -.233E+01 0.135E-01 -.715E+01   -.139E-01 -.111E-03 -.233E-01
   0.114E+02 0.164E+02 -.926E+02   -.111E+02 -.160E+02 0.100E+03   -.242E+00 -.303E+00 -.666E+01   0.101E-01 0.240E-02 -.724E-02
   0.101E+02 -.858E+01 -.884E+02   -.989E+01 0.769E+01 0.958E+02   -.215E+00 0.774E+00 -.647E+01   0.314E-02 0.107E-02 -.369E-02
   -.937E+02 -.105E+01 -.752E+02   0.103E+03 0.116E+01 0.821E+02   -.811E+01 -.877E-01 -.610E+01   0.963E-02 -.447E-02 -.375E-02
   -.164E+02 0.118E+02 -.953E+02   0.173E+02 -.119E+02 0.103E+03   -.813E+00 0.121E+00 -.662E+01   0.731E-02 0.409E-02 0.105E-02
   -.194E+02 -.965E+01 -.863E+02   0.201E+02 0.924E+01 0.936E+02   -.608E+00 0.376E+00 -.634E+01   -.386E-04 -.839E-02 -.385E-02
   -.819E+02 -.185E+03 -.916E+00   0.119E+03 0.225E+03 0.592E+01   -.319E+02 -.354E+02 -.431E+01   0.297E-02 0.980E-02 -.115E-01
   0.233E+02 0.336E+02 0.107E+03   -.238E+02 -.324E+02 -.115E+03   0.404E+00 -.104E+01 0.662E+01   -.521E-02 0.877E-02 0.129E-02
   0.300E+02 -.639E+02 0.120E+03   -.293E+02 0.664E+02 -.128E+03   -.609E+00 -.218E+01 0.683E+01   0.472E-02 -.649E-02 -.346E-02
   -.511E+02 0.694E+00 0.733E+02   0.606E+02 -.827E+00 -.783E+02   -.830E+01 0.104E+00 0.435E+01   0.120E-01 0.107E-01 -.287E-03
   -.383E+01 0.144E+02 0.106E+03   0.460E+01 -.144E+02 -.114E+03   -.673E+00 0.749E-01 0.682E+01   0.728E-02 -.129E-01 -.550E-02
   -.844E+01 -.187E+02 0.102E+03   0.931E+01 0.194E+02 -.109E+03   -.751E+00 -.627E+00 0.652E+01   0.191E-02 0.748E-02 -.551E-02
   -.276E+03 0.259E+02 0.178E+03   0.295E+03 -.268E+02 -.191E+03   -.164E+02 0.740E+00 0.110E+02   -.398E-02 -.634E-02 0.541E-02
   -.297E+02 0.192E+02 0.103E+03   0.306E+02 -.183E+02 -.110E+03   -.728E+00 -.863E+00 0.605E+01   -.525E-03 0.320E-02 -.395E-02
   -.386E+02 -.870E+02 0.121E+03   0.381E+02 0.904E+02 -.128E+03   0.399E+00 -.298E+01 0.612E+01   0.225E-02 0.185E-01 0.164E-02
   0.258E+01 -.477E+02 0.173E+03   -.182E+01 0.493E+02 -.182E+03   -.651E+00 -.137E+01 0.844E+01   0.208E-02 -.142E-01 0.201E-02
   -.134E+02 0.343E+02 0.163E+03   0.152E+02 -.340E+02 -.171E+03   -.157E+01 -.277E+00 0.669E+01   0.571E-02 -.384E-02 -.853E-02
   0.121E+02 0.590E-01 0.104E+03   -.123E+02 0.354E+00 -.110E+03   0.162E+00 -.348E+00 0.532E+01   0.123E-02 -.400E-02 -.522E-02
   0.345E+02 -.216E+02 0.125E+03   -.369E+02 0.216E+02 -.133E+03   0.206E+01 -.198E-01 0.706E+01   0.160E-02 -.207E-02 -.150E-01
   0.386E+02 0.152E+02 0.107E+03   -.412E+02 -.147E+02 -.114E+03   0.226E+01 -.462E+00 0.571E+01   0.292E-02 0.674E-02 -.737E-02
   -.134E+00 0.211E+01 0.103E+03   -.129E+00 -.217E+01 -.110E+03   0.234E+00 0.762E-01 0.602E+01   -.353E-02 0.411E-02 -.315E-02
   -.170E+02 -.310E+02 0.157E+03   0.161E+02 0.320E+02 -.166E+03   0.803E+00 -.904E+00 0.759E+01   -.967E-02 -.790E-02 0.125E-01
   -.872E+00 0.320E+02 0.129E+03   -.101E+01 -.327E+02 -.135E+03   0.166E+01 0.637E+00 0.555E+01   -.999E-02 -.812E-03 0.163E-03
   -.897E+01 0.181E+01 0.114E+03   0.891E+01 -.191E+01 -.121E+03   0.472E-01 0.965E-01 0.677E+01   0.248E-02 0.527E-02 -.805E-03
   -.201E+02 -.769E+01 -.133E+03   0.216E+02 0.824E+01 0.148E+03   -.132E+01 -.465E+00 -.128E+02   -.495E-02 -.251E-01 0.531E-02
   0.552E+01 0.658E+01 -.742E+02   -.535E+01 -.600E+01 0.791E+02   -.154E+00 -.503E+00 -.427E+01   -.473E-03 -.217E-02 -.126E-02
   0.117E+02 0.410E+01 -.881E+02   -.117E+02 -.526E+01 0.943E+02   0.761E-01 0.103E+01 -.541E+01   -.388E-02 -.146E-02 -.905E-02
   0.225E+02 -.711E+01 -.923E+02   -.235E+02 0.743E+01 0.101E+03   0.797E+00 -.279E+00 -.715E+01   0.943E-02 -.115E-01 0.537E-03
   -.539E+01 0.673E+01 -.911E+02   0.596E+01 -.645E+01 0.977E+02   -.505E+00 -.251E+00 -.578E+01   0.562E-02 0.545E-02 0.737E-03
   -.484E+01 -.296E+01 -.991E+02   0.519E+01 0.283E+01 0.107E+03   -.310E+00 0.112E+00 -.653E+01   0.147E-01 0.286E-03 -.322E-02
   0.490E+00 -.149E+02 -.646E+02   -.640E+00 0.163E+02 0.695E+02   0.121E+00 -.127E+01 -.428E+01   0.742E-02 -.806E-02 0.215E-02
   -.480E+01 0.942E+01 -.103E+03   0.477E+01 -.979E+01 0.110E+03   0.261E-01 0.331E+00 -.659E+01   0.283E-02 0.222E-02 0.988E-02
   -.645E+01 -.164E+02 -.116E+03   0.631E+01 0.179E+02 0.125E+03   0.112E+00 -.132E+01 -.779E+01   -.192E-02 -.646E-03 0.866E-02
   0.468E+02 -.297E+01 -.170E+03   -.484E+02 0.215E+01 0.180E+03   0.146E+01 0.716E+00 -.833E+01   -.104E-01 -.558E-02 0.404E-02
   0.307E+02 0.161E+02 -.159E+03   -.318E+02 -.152E+02 0.168E+03   0.965E+00 -.811E+00 -.770E+01   0.470E-03 0.433E-02 0.850E-02
   0.208E+02 -.326E+02 -.125E+03   -.209E+02 0.349E+02 0.133E+03   0.496E-01 -.199E+01 -.702E+01   0.734E-03 0.796E-02 -.350E-02
   0.141E+01 -.128E+02 -.103E+03   -.198E+01 0.130E+02 0.109E+03   0.509E+00 -.220E+00 -.526E+01   -.839E-03 -.597E-02 0.134E-02
   -.324E-01 0.892E+01 -.112E+03   -.783E-01 -.890E+01 0.120E+03   0.969E-01 -.257E-01 -.657E+01   0.581E-02 0.923E-02 0.104E-01
   -.264E+01 -.408E+00 -.104E+03   0.273E+01 0.718E+00 0.111E+03   -.917E-01 -.292E+00 -.608E+01   0.900E-02 0.147E-01 0.307E-01
   -.321E+02 0.125E+02 -.163E+03   0.316E+02 -.143E+02 0.171E+03   0.395E+00 0.155E+01 -.671E+01   -.125E-02 -.810E-02 0.540E-02
   -.300E+02 -.121E+01 -.129E+03   0.306E+02 0.318E+01 0.135E+03   -.455E+00 -.173E+01 -.561E+01   -.694E-02 0.842E-02 -.705E-02
   -.148E+02 -.357E+02 -.106E+03   0.143E+02 0.381E+02 0.112E+03   0.431E+00 -.210E+01 -.564E+01   -.817E-02 0.451E-02 0.379E-03
   0.812E+01 0.212E+02 0.135E+03   -.874E+01 -.229E+02 -.149E+03   0.550E+00 0.151E+01 0.128E+02   -.815E-02 -.125E-01 -.709E-02
   0.173E+02 -.301E+01 0.658E+02   -.190E+02 0.335E+01 -.708E+02   0.153E+01 -.297E+00 0.436E+01   -.478E-02 0.444E-02 0.752E-03
   0.660E+01 -.190E+02 0.928E+02   -.678E+01 0.197E+02 -.101E+03   0.149E+00 -.629E+00 0.710E+01   -.439E-02 0.217E-02 -.154E-02
   -.484E+01 -.108E+02 0.886E+02   0.602E+01 0.107E+02 -.948E+02   -.103E+01 0.924E-01 0.538E+01   0.293E-02 -.423E-02 0.776E-02
   0.196E+02 0.785E+01 0.116E+03   -.214E+02 -.778E+01 -.125E+03   0.161E+01 -.358E-01 0.779E+01   0.592E-02 -.301E-02 0.757E-02
   0.276E+01 0.599E+01 0.994E+02   -.259E+01 -.644E+01 -.107E+03   -.185E+00 0.389E+00 0.655E+01   0.955E-02 0.844E-02 0.676E-02
   -.545E+01 -.606E+01 0.732E+02   0.475E+01 0.594E+01 -.780E+02   0.626E+00 0.105E+00 0.416E+01   0.757E-02 0.106E-02 -.115E-02
   -.905E+01 0.699E+01 0.102E+03   0.927E+01 -.716E+01 -.109E+03   -.174E+00 0.156E+00 0.648E+01   0.355E-02 -.196E-03 0.234E-02
   -.780E+01 0.541E+01 0.907E+02   0.763E+01 -.593E+01 -.973E+02   0.128E+00 0.458E+00 0.577E+01   0.583E-02 0.127E-02 0.799E-02
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.278E+02 -.792E+00   0.773E-13 0.865E-12 -.625E-12   -.107E+02 0.113E+02 0.245E+00   -.139E-01 0.359E-01 0.184E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02321      5.49330      2.37665        -0.000912     -0.018367     -0.013180
      0.01293      9.19791      2.42705        -0.001461      0.015635      0.005903
      4.03347      1.89770      2.34615        -0.012989      0.011447      0.034664
      3.78985      5.65585      2.39275        -0.006676     -0.012087      0.008542
      3.79927      9.43388      2.38902         0.006707     -0.003200      0.007533
      7.73320      1.89461      2.39905        -0.012802     -0.020950     -0.006849
      7.58592      5.65157      2.39175         0.011114      0.015350     -0.004542
      7.57847      9.44856      2.38786         0.006206     -0.015013     -0.023817
     11.27626      0.04114      9.31489         0.011499     -0.006956      0.016569
     11.29424      3.59981      0.06463         0.000886      0.023963      0.004249
     -0.00808      7.46751     -0.01318        -0.015978     -0.019027     -0.009103
      3.77588      0.00116     -0.00656        -0.002130     -0.014055     -0.032608
      3.76724      3.77857      9.55829        -0.007653     -0.013387     -0.007364
      3.79531      7.55217      0.00417        -0.024055      0.001813     -0.008694
      7.52915      0.00973      0.00226         0.007520     -0.017254      0.001530
      7.55568      3.77237     -0.00654         0.025126      0.015760     -0.039673
      7.55965      7.55355      0.01087        -0.001817      0.002104     -0.000137
      1.95554     11.26363      7.17771         0.031305      0.014831      0.011137
      1.83368      3.87784      7.25360        -0.003095     -0.012276      0.001248
      1.90225      7.56331      7.21305        -0.006844     -0.000309      0.018907
      5.65829      0.00836      7.14152        -0.012055      0.015956      0.013197
      5.64938      3.80191      7.18807        -0.003123     -0.021424      0.008074
      5.68119      7.55398      7.17968        -0.011802      0.006270     -0.021739
      9.34272      0.06148      7.10453        -0.018919      0.020004      0.008023
      9.43440      3.78081      7.17844         0.015867      0.000080      0.017779
      9.43126      7.56949      7.16561         0.003022     -0.013840     -0.018583
      1.86720      1.94332      5.04103         0.010218      0.022413     -0.000957
      1.90811      5.69120      4.77824         0.003998     -0.025483     -0.026038
      1.91151      9.44348      4.78403        -0.020420      0.003331     -0.009350
      5.77273      1.91667      4.79189        -0.009717      0.028370      0.005085
      5.68498      5.67192      4.76726        -0.000582      0.009924      0.010055
      5.68171      9.43606      4.77266        -0.018063     -0.020548      0.007347
      9.63454      1.92312      4.70890         0.025833      0.027054      0.014826
      9.47001      5.65781      4.78644         0.004438      0.032190      0.006415
      9.45768      9.45682      4.79869         0.008860     -0.018797     -0.005098
     11.28749      1.80047      0.09327         0.000394     -0.027154      0.016788
     -0.00711      5.70931      0.35917         0.002244      0.030932     -0.003653
     -0.01087      9.65136      0.64238         0.008306      0.016822     -0.000819
      3.79045      1.89060      0.36559         0.007328     -0.015685      0.005679
      3.79357      5.67437      0.41525        -0.010347      0.007561      0.006755
      3.82490      9.44343      0.41867        -0.005056     -0.001390     -0.010573
      7.59871      1.89206      0.40539         0.001052     -0.007918      0.002184
      7.56758      5.67581      0.41212        -0.013567     -0.000075      0.005059
      7.53552      9.44464      0.41273        -0.017189      0.005716      0.004062
      0.51665      0.53476      2.29363        -0.033738     -0.023122      0.007663
      0.06235      3.78588      1.90046         0.003976     -0.000437      0.020907
      0.01251      7.49759      2.00250         0.005745     -0.026730      0.002694
      3.74505      0.02373      1.96403        -0.001120     -0.002133      0.018638
      3.72665      3.76076      1.97417         0.018434     -0.006597      0.015815
      3.76721      7.55948      1.98769        -0.001908      0.001898      0.006979
      7.56024      0.00685      1.96426         0.005438     -0.011474      0.003771
      7.58024      3.78092      1.97896         0.004257     -0.004119      0.015738
      7.58458      7.56308      1.99025        -0.008748     -0.011247      0.000091
      0.11398      1.93069      4.66156        -0.019023      0.002178     -0.007647
      0.02205      5.62350      4.37480         0.019555      0.000770     -0.001777
      0.02152      9.43232      4.41142         0.003776     -0.004453     -0.006232
      3.56231      1.91337      4.12414         0.003641     -0.006679     -0.024320
      3.79007      5.69357      4.36603         0.002603      0.010368      0.002833
      3.78924      9.40373      4.36049        -0.017323      0.003543     -0.002486
      7.52533      1.91523      4.42662        -0.008175      0.002009     -0.008203
      7.56021      5.65718      4.36792        -0.017604      0.003331     -0.008309
      7.55770      9.43525      4.36253         0.018729      0.016197     -0.003095
      1.35604      1.38295      2.44274         0.033207      0.024324      0.020048
      1.90824      5.66398      2.81399        -0.005951     -0.000213      0.000382
      1.88712      9.48465      2.81045         0.006031      0.000920      0.009616
      5.73343      1.89662      2.78217         0.027613     -0.005574     -0.002722
      5.67264      5.65280      2.79013         0.000314     -0.001005     -0.003159
      5.67227      9.46796      2.79038         0.004384     -0.000469     -0.004569
      9.43990      1.84175      2.87494         0.014007      0.000288     -0.022236
      9.45381      5.64357      2.79892        -0.000063     -0.000864      0.001814
      9.47266      9.51231      2.80314        -0.010681     -0.010188     -0.014019
      1.94821     -0.00800      5.23145         0.012985     -0.009188     -0.012833
      1.95239      3.83052      5.26624         0.000889     -0.000568      0.004729
      1.89653      7.55731      5.21284        -0.003871      0.010534     -0.015700
      5.60368      0.01664      5.17088         0.010252     -0.004334     -0.018064
      5.59839      3.78339      5.18307         0.011400      0.004712     -0.015006
      5.67428      7.55337      5.19199        -0.003236      0.028928     -0.005180
      9.43706      0.02269      5.16814         0.002211     -0.004610     -0.009003
      9.43634      3.78690      5.19516         0.002573     -0.015956     -0.009369
      9.45635      7.55460      5.18108        -0.008322      0.009710      0.018459
      1.95134      1.90159      6.87046        -0.008556     -0.014598     -0.008512
      1.88585      5.70831      6.81204        -0.002848     -0.004661      0.001385
      1.92379      9.42319      6.78111         0.008755      0.024097      0.003244
      5.64357      1.90439      6.74462         0.005028     -0.018799     -0.000863
      5.69128      5.67139      6.75784        -0.012254     -0.002216      0.004930
      5.68570      9.43945      6.74956         0.002564      0.002757     -0.005903
      9.43226      1.90144      6.79993        -0.003186     -0.020377     -0.001279
      9.44038      5.68136      6.76144         0.004101      0.006388      0.002272
      9.40438      9.44098      6.73981        -0.006565      0.019311      0.009619
      1.90808     -0.04322      9.12989         0.004273      0.001633      0.000495
      1.87940      3.79508      9.18887         0.008851     -0.003542      0.005092
      1.89299      7.62632      9.18457         0.011413     -0.007060      0.015850
      5.66587      0.01996      9.14260         0.000728     -0.006860      0.015929
      5.66846      3.78002      9.17359         0.002812      0.004960      0.020589
      5.67666      7.56363      9.16315        -0.004808     -0.010015      0.021424
      9.39135     11.27800      9.09120        -0.000553     -0.000185      0.004427
      9.43272      3.79835      9.16068        -0.009656     -0.007408     -0.003932
      9.44592      7.62856      9.17420         0.003246     -0.003281     -0.000515
      0.00029     11.26432      7.48951        -0.009422      0.021595     -0.012799
     -0.00111      3.79885      7.55479         0.000519      0.001009     -0.000712
      0.00466      7.57591      7.61297        -0.014379      0.005183     -0.010648
      3.79684     11.29728      7.57557         0.002729      0.001270     -0.008933
      3.78310      3.82230      7.61693        -0.013022      0.008953     -0.009206
      3.79299      7.54137      7.60630        -0.032506      0.003962      0.002915
      7.51427      0.02278      7.54380         0.026663     -0.001650     -0.009526
      7.53860      3.78105      7.59419         0.024525      0.003290      0.005610
      7.56110      7.54091      7.59894        -0.015385      0.004159      0.003964
 -----------------------------------------------------------------------------------
    total drift:                                0.000018     -0.041699     -0.117502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28134040 eV

  energy  without entropy=    -1176.28134040  energy(sigma->0) =    -1176.28134040
 
 d Force = 0.2330034E-03[-0.193E-04, 0.485E-03]  d Energy = 0.2316601E-03 0.134E-05
 d Force =-0.2827594E+00[-0.286E+00,-0.280E+00]  d Ewald  =-0.2827570E+00-0.237E-05


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    POTLOK:  cpu time    2.7719: real time    2.7980


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--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0374: real time    0.0542
    FEWALD:  cpu time    0.0072: real time    0.0072

 real space projection operators:
  total allocation   :      26262.45 KBytes
  max/ min on nodes  :       2202.52       2179.42

    ORTHCH:  cpu time    0.4447: real time    0.4578
     LOOP+:  cpu time  374.1009: real time  380.2071


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3277: real time    0.3367
    SETDIJ:  cpu time    2.4477: real time    2.4758
     EDDAV:  cpu time   58.0202: real time   58.3528
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1284: real time    0.1286
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9269: real time   61.2967

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1025951E-02  (-0.6821615E-02)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9816618 magnetization       0.0003077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.36818552
  -Hartree energ DENC   =    -26081.71290512
  -exchange      EXHF   =      2658.02528094
  -V(xc)+E(xc)   XCENC  =      3214.42201231
  PAW double counting   =    104467.06943595  -103506.66485595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.86822893
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28032344 eV

  energy without entropy =    -1176.28032344  energy(sigma->0) =    -1176.28032344
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    0.3238
    SETDIJ:  cpu time    2.4113: real time    2.4387
     EDDAV:  cpu time   58.0582: real time   58.5325
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1270: real time    0.1274
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   60.9198: real time   61.4265

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1425047E-02  (-0.7574368E-03)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9815305 magnetization       0.0003029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.36818552
  -Hartree energ DENC   =    -26081.70967670
  -exchange      EXHF   =      2658.02118096
  -V(xc)+E(xc)   XCENC  =      3214.42137521
  PAW double counting   =    104467.16534417  -103506.75823975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87066973
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28174848 eV

  energy without entropy =    -1176.28174848  energy(sigma->0) =    -1176.28174848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3268: real time    0.3297
    SETDIJ:  cpu time    2.4308: real time    2.4612
     EDDAV:  cpu time   58.7198: real time   60.1797
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1257: real time    0.1266
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   61.6078: real time   63.1020

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.1059742E-03  (-0.7509978E-04)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9816567 magnetization       0.0002980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.36818552
  -Hartree energ DENC   =    -26081.69330490
  -exchange      EXHF   =      2658.02261790
  -V(xc)+E(xc)   XCENC  =      3214.42129157
  PAW double counting   =    104467.11809255  -103506.70954086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88994808
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28185446 eV

  energy without entropy =    -1176.28185446  energy(sigma->0) =    -1176.28185446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3228: real time    0.3249
    SETDIJ:  cpu time    2.4225: real time    2.4431
     EDDAV:  cpu time   58.1066: real time   58.5480
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.8528: real time   61.3169

 eigenvalue-minimisations  :  2248
 total energy-change (2. order) : 0.4192756E-05  (-0.4119838E-05)
 number of electron     851.9999983 magnetization      -0.0000000
 augmentation part      163.9816567 magnetization       0.0002980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.36818552
  -Hartree energ DENC   =    -26081.68517383
  -exchange      EXHF   =      2658.02270117
  -V(xc)+E(xc)   XCENC  =      3214.42131498
  PAW double counting   =    104467.07269627  -103506.66353246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89879375
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28185026 eV

  energy without entropy =    -1176.28185026  energy(sigma->0) =    -1176.28185026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0881       2 -72.0744       3 -72.0773       4 -72.4820       5 -72.5208
       6 -72.0998       7 -72.4355       8 -72.4863       9 -72.0348      10 -72.0412
      11 -72.4185      12 -72.4942      13 -72.4262      14 -72.4992      15 -72.4582
      16 -72.4071      17 -72.4563      18 -72.4665      19 -72.3490      20 -72.4662
      21 -72.4714      22 -72.4585      23 -72.5144      24 -72.3661      25 -72.3727
      26 -72.4674      27 -72.0161      28 -72.4512      29 -72.4959      30 -72.4070
      31 -72.4531      32 -72.5009      33 -72.0523      34 -72.3999      35 -72.4300
      36 -63.8557      37 -64.0939      38 -64.1366      39 -64.1396      40 -64.1650
      41 -64.1812      42 -64.0870      43 -64.1044      44 -64.1127      45 -68.9236
      46 -63.8878      47 -64.6601      48 -64.2038      49 -64.1486      50 -64.1778
      51 -64.1383      52 -64.1021      53 -64.1177      54 -63.8661      55 -64.0788
      56 -64.1374      57 -64.1332      58 -64.1139      59 -64.1859      60 -64.1238
      61 -64.1054      62 -64.1703      63 -68.9242      64 -64.1289      65 -64.1990
      66 -64.6747      67 -64.1219      68 -64.1810      69 -63.9006      70 -64.0925
      71 -64.1535      72 -64.2008      73 -64.1368      74 -64.1364      75 -64.1803
      76 -64.1466      77 -64.1512      78 -64.1206      79 -64.0289      80 -64.0706
      81 -64.4159      82 -64.2426      83 -64.3205      84 -64.1915      85 -64.1671
      86 -64.1899      87 -63.9750      88 -64.0588      89 -64.1001      90 -64.1946
      91 -64.1074      92 -64.1713      93 -64.1326      94 -64.0891      95 -64.1594
      96 -64.1524      97 -64.0171      98 -64.1442      99 -64.4358     100 -63.9755
     101 -64.1969     102 -64.3142     103 -64.0865     104 -64.1797     105 -64.2549
     106 -64.0589     107 -64.1718
 
 
 
 E-fermi :   2.3982     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3981905747

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4921      1.00000
      2     -58.4788      1.00000
      3     -58.4674      1.00000
      4     -58.4670      1.00000
      5     -58.4616      1.00000
      6     -58.4571      1.00000
      7     -58.4476      1.00000
      8     -58.4445      1.00000
      9     -58.4438      1.00000
     10     -58.4384      1.00000
     11     -58.4353      1.00000
     12     -58.4312      1.00000
     13     -58.4256      1.00000
     14     -58.4168      1.00000
     15     -58.4147      1.00000
     16     -58.4113      1.00000
     17     -58.4091      1.00000
     18     -58.3975      1.00000
     19     -58.3942      1.00000
     20     -58.3927      1.00000
     21     -58.3915      1.00000
     22     -58.3878      1.00000
     23     -58.3660      1.00000
     24     -58.3601      1.00000
     25     -58.3423      1.00000
     26     -58.3269      1.00000
     27     -58.3252      1.00000
     28     -58.1267      1.00000
     29     -58.1248      1.00000
     30     -58.0988      1.00000
     31     -58.0879      1.00000
     32     -58.0719      1.00000
     33     -58.0557      1.00000
     34     -58.0361      1.00000
     35     -58.0227      1.00000
     36     -33.3147      1.00000
     37     -33.2912      1.00000
     38     -33.2795      1.00000
     39     -33.2611      1.00000
     40     -33.2580      1.00000
     41     -33.2553      1.00000
     42     -33.2343      1.00000
     43     -33.2291      1.00000
     44     -33.2108      1.00000
     45     -33.2086      1.00000
     46     -33.2051      1.00000
     47     -33.2029      1.00000
     48     -33.1997      1.00000
     49     -33.1916      1.00000
     50     -33.1841      1.00000
     51     -33.1707      1.00000
     52     -33.1645      1.00000
     53     -33.1587      1.00000
     54     -33.1499      1.00000
     55     -33.1399      1.00000
     56     -33.1318      1.00000
     57     -33.1227      1.00000
     58     -33.1188      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1083      1.00000
     62     -33.0981      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0860      1.00000
     66     -33.0834      1.00000
     67     -33.0715      1.00000
     68     -33.0700      1.00000
     69     -33.0686      1.00000
     70     -33.0647      1.00000
     71     -33.0638      1.00000
     72     -33.0517      1.00000
     73     -33.0504      1.00000
     74     -33.0488      1.00000
     75     -33.0452      1.00000
     76     -33.0390      1.00000
     77     -33.0373      1.00000
     78     -33.0331      1.00000
     79     -33.0293      1.00000
     80     -33.0273      1.00000
     81     -33.0225      1.00000
     82     -33.0220      1.00000
     83     -33.0143      1.00000
     84     -33.0118      1.00000
     85     -33.0057      1.00000
     86     -32.9993      1.00000
     87     -32.9972      1.00000
     88     -32.9925      1.00000
     89     -32.9898      1.00000
     90     -32.9868      1.00000
     91     -32.9769      1.00000
     92     -32.9704      1.00000
     93     -32.9659      1.00000
     94     -32.9590      1.00000
     95     -32.9572      1.00000
     96     -32.9474      1.00000
     97     -32.9470      1.00000
     98     -32.9441      1.00000
     99     -32.9422      1.00000
    100     -32.9354      1.00000
    101     -32.9298      1.00000
    102     -32.9231      1.00000
    103     -32.9174      1.00000
    104     -32.9144      1.00000
    105     -32.9131      1.00000
    106     -32.9045      1.00000
    107     -32.9034      1.00000
    108     -32.8982      1.00000
    109     -32.8881      1.00000
    110     -32.8865      1.00000
    111     -32.8835      1.00000
    112     -32.8802      1.00000
    113     -32.8777      1.00000
    114     -32.8697      1.00000
    115     -32.8617      1.00000
    116     -32.8592      1.00000
    117     -32.8535      1.00000
    118     -32.8485      1.00000
    119     -32.8426      1.00000
    120     -32.8175      1.00000
    121     -32.7918      1.00000
    122     -32.7701      1.00000
    123     -32.7684      1.00000
    124     -32.7636      1.00000
    125     -32.7163      1.00000
    126     -32.7118      1.00000
    127     -32.7019      1.00000
    128     -32.6931      1.00000
    129     -32.6903      1.00000
    130     -32.6837      1.00000
    131     -32.6780      1.00000
    132     -32.6737      1.00000
    133     -32.6713      1.00000
    134     -32.6607      1.00000
    135     -32.6373      1.00000
    136     -32.6284      1.00000
    137     -32.6161      1.00000
    138     -32.5980      1.00000
    139     -32.5730      1.00000
    140     -32.5593      1.00000
    141     -26.5886      1.00000
    142     -17.1684      1.00000
    143     -16.8095      1.00000
    144     -16.7994      1.00000
    145     -16.7685      1.00000
    146     -16.7028      1.00000
    147     -16.5845      1.00000
    148     -16.5737      1.00000
    149     -16.5224      1.00000
    150     -16.4994      1.00000
    151     -16.4664      1.00000
    152     -16.4267      1.00000
    153     -16.2797      1.00000
    154     -16.2367      1.00000
    155     -16.2209      1.00000
    156     -16.1224      1.00000
    157     -16.0988      1.00000
    158     -16.0503      1.00000
    159     -15.9813      1.00000
    160     -15.9692      1.00000
    161     -15.9619      1.00000
    162     -15.9539      1.00000
    163     -15.9534      1.00000
    164     -15.9452      1.00000
    165     -15.9087      1.00000
    166     -15.9079      1.00000
    167     -15.8979      1.00000
    168     -15.8843      1.00000
    169     -15.8739      1.00000
    170     -15.8640      1.00000
    171     -15.8566      1.00000
    172     -15.8472      1.00000
    173     -15.8399      1.00000
    174     -15.8306      1.00000
    175     -15.8106      1.00000
    176     -15.8055      1.00000
    177     -15.7805      1.00000
    178     -15.7510      1.00000
    179     -15.6970      1.00000
    180     -15.6679      1.00000
    181     -15.6605      1.00000
    182     -15.6483      1.00000
    183     -15.6400      1.00000
    184     -15.6331      1.00000
    185     -15.6285      1.00000
    186     -15.6056      1.00000
    187     -15.5782      1.00000
    188     -15.5622      1.00000
    189     -15.5553      1.00000
    190     -15.5434      1.00000
    191     -15.5315      1.00000
    192     -15.5266      1.00000
    193     -15.5160      1.00000
    194     -15.4991      1.00000
    195     -15.4839      1.00000
    196     -15.4763      1.00000
    197     -15.4651      1.00000
    198     -15.4579      1.00000
    199     -15.4460      1.00000
    200     -15.4376      1.00000
    201     -15.4291      1.00000
    202     -15.4099      1.00000
    203     -15.3995      1.00000
    204     -15.3716      1.00000
    205     -15.3469      1.00000
    206     -15.3329      1.00000
    207     -15.3014      1.00000
    208     -15.1658      1.00000
    209     -15.1029      1.00000
    210     -15.0707      1.00000
    211     -15.0437      1.00000
    212     -13.2896      1.00000
    213      -6.4734      1.00000
    214      -6.1071      1.00000
    215      -4.3143      1.00000
    216      -3.0494      1.00000
    217      -3.0168      1.00000
    218      -3.0146      1.00000
    219      -2.9843      1.00000
    220      -2.9786      1.00000
    221      -2.9686      1.00000
    222      -2.9670      1.00000
    223      -2.9573      1.00000
    224      -2.9238      1.00000
    225      -2.9038      1.00000
    226      -2.9006      1.00000
    227      -2.8876      1.00000
    228      -2.8489      1.00000
    229      -2.8465      1.00000
    230      -2.8411      1.00000
    231      -2.8004      1.00000
    232      -2.7704      1.00000
    233      -2.7473      1.00000
    234      -2.7317      1.00000
    235      -2.6394      1.00000
    236      -2.5115      1.00000
    237      -2.5010      1.00000
    238      -2.4297      1.00000
    239      -2.3746      1.00000
    240      -2.3703      1.00000
    241      -2.3259      1.00000
    242      -2.3186      1.00000
    243      -2.2648      1.00000
    244      -2.1704      1.00000
    245      -2.1487      1.00000
    246      -2.1353      1.00000
    247      -2.0917      1.00000
    248      -1.9855      1.00000
    249      -1.9826      1.00000
    250      -1.9778      1.00000
    251      -1.9355      1.00000
    252      -1.9304      1.00000
    253      -1.9223      1.00000
    254      -1.9127      1.00000
    255      -1.9087      1.00000
    256      -1.9048      1.00000
    257      -1.8882      1.00000
    258      -1.8833      1.00000
    259      -1.8670      1.00000
    260      -1.8587      1.00000
    261      -1.8311      1.00000
    262      -1.8123      1.00000
    263      -1.7826      1.00000
    264      -1.7768      1.00000
    265      -1.7609      1.00000
    266      -1.7423      1.00000
    267      -1.7184      1.00000
    268      -1.7108      1.00000
    269      -1.7006      1.00000
    270      -1.6625      1.00000
    271      -1.6509      1.00000
    272      -1.6414      1.00000
    273      -1.6390      1.00000
    274      -1.6083      1.00000
    275      -1.5947      1.00000
    276      -1.5756      1.00000
    277      -1.5637      1.00000
    278      -1.4587      1.00000
    279      -1.4373      1.00000
    280      -1.4213      1.00000
    281      -1.4104      1.00000
    282      -1.3621      1.00000
    283      -1.3546      1.00000
    284      -1.3202      1.00000
    285      -1.2973      1.00000
    286      -1.2917      1.00000
    287      -1.2627      1.00000
    288      -1.2566      1.00000
    289      -1.2336      1.00000
    290      -1.2252      1.00000
    291      -1.2163      1.00000
    292      -1.2115      1.00000
    293      -1.1839      1.00000
    294      -1.1738      1.00000
    295      -1.1561      1.00000
    296      -1.1472      1.00000
    297      -1.1279      1.00000
    298      -1.1238      1.00000
    299      -1.1096      1.00000
    300      -1.0991      1.00000
    301      -1.0824      1.00000
    302      -1.0775      1.00000
    303      -1.0617      1.00000
    304      -1.0519      1.00000
    305      -1.0378      1.00000
    306      -1.0227      1.00000
    307      -1.0166      1.00000
    308      -0.9937      1.00000
    309      -0.9719      1.00000
    310      -0.9569      1.00000
    311      -0.9527      1.00000
    312      -0.9476      1.00000
    313      -0.9471      1.00000
    314      -0.9122      1.00000
    315      -0.9051      1.00000
    316      -0.8984      1.00000
    317      -0.8404      1.00000
    318      -0.8185      1.00000
    319      -0.7985      1.00000
    320      -0.7555      1.00000
    321      -0.7124      1.00000
    322      -0.7098      1.00000
    323      -0.6302      1.00000
    324      -0.5946      1.00000
    325      -0.5451      1.00000
    326      -0.5280      1.00000
    327      -0.4899      1.00000
    328      -0.3429      1.00000
    329      -0.2878      1.00000
    330      -0.2352      1.00000
    331      -0.2198      1.00000
    332      -0.2068      1.00000
    333      -0.1665      1.00000
    334      -0.1377      1.00000
    335      -0.1244      1.00000
    336      -0.1038      1.00000
    337      -0.1019      1.00000
    338      -0.0858      1.00000
    339      -0.0711      1.00000
    340      -0.0471      1.00000
    341      -0.0404      1.00000
    342      -0.0349      1.00000
    343      -0.0259      1.00000
    344      -0.0169      1.00000
    345       0.0596      1.00000
    346       0.0718      1.00000
    347       0.1172      1.00000
    348       0.1379      1.00000
    349       0.1693      1.00000
    350       0.2893      1.00000
    351       0.3352      1.00000
    352       0.3567      1.00000
    353       0.3798      1.00000
    354       0.4016      1.00000
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    566      10.1980      0.00000
    567      10.2156      0.00000
    568      10.2295      0.00000
 Fermi energy:         2.3981905747

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4921      1.00000
      2     -58.4788      1.00000
      3     -58.4675      1.00000
      4     -58.4670      1.00000
      5     -58.4616      1.00000
      6     -58.4571      1.00000
      7     -58.4476      1.00000
      8     -58.4445      1.00000
      9     -58.4438      1.00000
     10     -58.4383      1.00000
     11     -58.4354      1.00000
     12     -58.4312      1.00000
     13     -58.4256      1.00000
     14     -58.4168      1.00000
     15     -58.4147      1.00000
     16     -58.4113      1.00000
     17     -58.4091      1.00000
     18     -58.3980      1.00000
     19     -58.3942      1.00000
     20     -58.3927      1.00000
     21     -58.3911      1.00000
     22     -58.3876      1.00000
     23     -58.3660      1.00000
     24     -58.3601      1.00000
     25     -58.3422      1.00000
     26     -58.3270      1.00000
     27     -58.3252      1.00000
     28     -58.1275      1.00000
     29     -58.1241      1.00000
     30     -58.1001      1.00000
     31     -58.0865      1.00000
     32     -58.0732      1.00000
     33     -58.0544      1.00000
     34     -58.0339      1.00000
     35     -58.0250      1.00000
     36     -33.3147      1.00000
     37     -33.2912      1.00000
     38     -33.2794      1.00000
     39     -33.2611      1.00000
     40     -33.2580      1.00000
     41     -33.2553      1.00000
     42     -33.2343      1.00000
     43     -33.2291      1.00000
     44     -33.2108      1.00000
     45     -33.2086      1.00000
     46     -33.2052      1.00000
     47     -33.2029      1.00000
     48     -33.1997      1.00000
     49     -33.1916      1.00000
     50     -33.1841      1.00000
     51     -33.1707      1.00000
     52     -33.1645      1.00000
     53     -33.1587      1.00000
     54     -33.1499      1.00000
     55     -33.1399      1.00000
     56     -33.1318      1.00000
     57     -33.1227      1.00000
     58     -33.1188      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1083      1.00000
     62     -33.0981      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0860      1.00000
     66     -33.0834      1.00000
     67     -33.0715      1.00000
     68     -33.0699      1.00000
     69     -33.0686      1.00000
     70     -33.0647      1.00000
     71     -33.0638      1.00000
     72     -33.0516      1.00000
     73     -33.0504      1.00000
     74     -33.0489      1.00000
     75     -33.0452      1.00000
     76     -33.0390      1.00000
     77     -33.0373      1.00000
     78     -33.0331      1.00000
     79     -33.0293      1.00000
     80     -33.0273      1.00000
     81     -33.0225      1.00000
     82     -33.0221      1.00000
     83     -33.0143      1.00000
     84     -33.0117      1.00000
     85     -33.0058      1.00000
     86     -32.9994      1.00000
     87     -32.9972      1.00000
     88     -32.9925      1.00000
     89     -32.9899      1.00000
     90     -32.9868      1.00000
     91     -32.9768      1.00000
     92     -32.9704      1.00000
     93     -32.9659      1.00000
     94     -32.9590      1.00000
     95     -32.9572      1.00000
     96     -32.9474      1.00000
     97     -32.9470      1.00000
     98     -32.9441      1.00000
     99     -32.9422      1.00000
    100     -32.9354      1.00000
    101     -32.9298      1.00000
    102     -32.9231      1.00000
    103     -32.9174      1.00000
    104     -32.9143      1.00000
    105     -32.9131      1.00000
    106     -32.9046      1.00000
    107     -32.9033      1.00000
    108     -32.8982      1.00000
    109     -32.8881      1.00000
    110     -32.8867      1.00000
    111     -32.8834      1.00000
    112     -32.8802      1.00000
    113     -32.8777      1.00000
    114     -32.8704      1.00000
    115     -32.8611      1.00000
    116     -32.8591      1.00000
    117     -32.8535      1.00000
    118     -32.8485      1.00000
    119     -32.8426      1.00000
    120     -32.8174      1.00000
    121     -32.7925      1.00000
    122     -32.7700      1.00000
    123     -32.7684      1.00000
    124     -32.7631      1.00000
    125     -32.7159      1.00000
    126     -32.7122      1.00000
    127     -32.7025      1.00000
    128     -32.6934      1.00000
    129     -32.6896      1.00000
    130     -32.6840      1.00000
    131     -32.6780      1.00000
    132     -32.6737      1.00000
    133     -32.6710      1.00000
    134     -32.6604      1.00000
    135     -32.6362      1.00000
    136     -32.6295      1.00000
    137     -32.6155      1.00000
    138     -32.5986      1.00000
    139     -32.5721      1.00000
    140     -32.5604      1.00000
    141     -26.5883      1.00000
    142     -17.1684      1.00000
    143     -16.8094      1.00000
    144     -16.7993      1.00000
    145     -16.7686      1.00000
    146     -16.7027      1.00000
    147     -16.5843      1.00000
    148     -16.5737      1.00000
    149     -16.5224      1.00000
    150     -16.4994      1.00000
    151     -16.4664      1.00000
    152     -16.4265      1.00000
    153     -16.2796      1.00000
    154     -16.2367      1.00000
    155     -16.2209      1.00000
    156     -16.1225      1.00000
    157     -16.0988      1.00000
    158     -16.0503      1.00000
    159     -15.9809      1.00000
    160     -15.9694      1.00000
    161     -15.9618      1.00000
    162     -15.9544      1.00000
    163     -15.9527      1.00000
    164     -15.9453      1.00000
    165     -15.9087      1.00000
    166     -15.9078      1.00000
    167     -15.8980      1.00000
    168     -15.8841      1.00000
    169     -15.8739      1.00000
    170     -15.8643      1.00000
    171     -15.8567      1.00000
    172     -15.8473      1.00000
    173     -15.8398      1.00000
    174     -15.8306      1.00000
    175     -15.8107      1.00000
    176     -15.8050      1.00000
    177     -15.7804      1.00000
    178     -15.7510      1.00000
    179     -15.6973      1.00000
    180     -15.6679      1.00000
    181     -15.6604      1.00000
    182     -15.6482      1.00000
    183     -15.6400      1.00000
    184     -15.6330      1.00000
    185     -15.6285      1.00000
    186     -15.6056      1.00000
    187     -15.5782      1.00000
    188     -15.5618      1.00000
    189     -15.5552      1.00000
    190     -15.5436      1.00000
    191     -15.5316      1.00000
    192     -15.5267      1.00000
    193     -15.5159      1.00000
    194     -15.4989      1.00000
    195     -15.4839      1.00000
    196     -15.4762      1.00000
    197     -15.4651      1.00000
    198     -15.4579      1.00000
    199     -15.4458      1.00000
    200     -15.4376      1.00000
    201     -15.4290      1.00000
    202     -15.4102      1.00000
    203     -15.3997      1.00000
    204     -15.3716      1.00000
    205     -15.3467      1.00000
    206     -15.3330      1.00000
    207     -15.3014      1.00000
    208     -15.1675      1.00000
    209     -15.1044      1.00000
    210     -15.0716      1.00000
    211     -15.0397      1.00000
    212     -13.2893      1.00000
    213      -6.4817      1.00000
    214      -6.1086      1.00000
    215      -4.3025      1.00000
    216      -3.0497      1.00000
    217      -3.0168      1.00000
    218      -3.0146      1.00000
    219      -2.9845      1.00000
    220      -2.9788      1.00000
    221      -2.9687      1.00000
    222      -2.9668      1.00000
    223      -2.9572      1.00000
    224      -2.9239      1.00000
    225      -2.9037      1.00000
    226      -2.9006      1.00000
    227      -2.8876      1.00000
    228      -2.8493      1.00000
    229      -2.8461      1.00000
    230      -2.8409      1.00000
    231      -2.8004      1.00000
    232      -2.7704      1.00000
    233      -2.7477      1.00000
    234      -2.7315      1.00000
    235      -2.6394      1.00000
    236      -2.5122      1.00000
    237      -2.5005      1.00000
    238      -2.4296      1.00000
    239      -2.3748      1.00000
    240      -2.3699      1.00000
    241      -2.3255      1.00000
    242      -2.3188      1.00000
    243      -2.2644      1.00000
    244      -2.1713      1.00000
    245      -2.1483      1.00000
    246      -2.1343      1.00000
    247      -2.0921      1.00000
    248      -1.9856      1.00000
    249      -1.9812      1.00000
    250      -1.9785      1.00000
    251      -1.9355      1.00000
    252      -1.9302      1.00000
    253      -1.9224      1.00000
    254      -1.9124      1.00000
    255      -1.9080      1.00000
    256      -1.9045      1.00000
    257      -1.8884      1.00000
    258      -1.8833      1.00000
    259      -1.8669      1.00000
    260      -1.8586      1.00000
    261      -1.8311      1.00000
    262      -1.8120      1.00000
    263      -1.7828      1.00000
    264      -1.7764      1.00000
    265      -1.7609      1.00000
    266      -1.7421      1.00000
    267      -1.7184      1.00000
    268      -1.7109      1.00000
    269      -1.7007      1.00000
    270      -1.6632      1.00000
    271      -1.6508      1.00000
    272      -1.6406      1.00000
    273      -1.6389      1.00000
    274      -1.6084      1.00000
    275      -1.5946      1.00000
    276      -1.5754      1.00000
    277      -1.5644      1.00000
    278      -1.4592      1.00000
    279      -1.4367      1.00000
    280      -1.4218      1.00000
    281      -1.4100      1.00000
    282      -1.3619      1.00000
    283      -1.3549      1.00000
    284      -1.3202      1.00000
    285      -1.2977      1.00000
    286      -1.2913      1.00000
    287      -1.2626      1.00000
    288      -1.2568      1.00000
    289      -1.2332      1.00000
    290      -1.2256      1.00000
    291      -1.2160      1.00000
    292      -1.2118      1.00000
    293      -1.1839      1.00000
    294      -1.1737      1.00000
    295      -1.1561      1.00000
    296      -1.1474      1.00000
    297      -1.1268      1.00000
    298      -1.1251      1.00000
    299      -1.1091      1.00000
    300      -1.0995      1.00000
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    302      -1.0769      1.00000
    303      -1.0609      1.00000
    304      -1.0525      1.00000
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    315      -0.9064      1.00000
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    383       1.1612      1.00000
    384       1.1840      1.00000
    385       1.1935      1.00000
    386       1.2201      1.00000
    387       1.2466      1.00000
    388       1.2636      1.00000
    389       1.2972      1.00000
    390       1.2981      1.00000
    391       1.3133      1.00000
    392       1.3225      1.00000
    393       1.3649      1.00000
    394       1.3709      1.00000
    395       1.3719      1.00000
    396       1.3903      1.00000
    397       1.3949      1.00000
    398       1.4003      1.00000
    399       1.4151      1.00000
    400       1.4226      1.00000
    401       1.4399      1.00000
    402       1.4467      1.00000
    403       1.4512      1.00000
    404       1.4864      1.00000
    405       1.5094      1.00000
    406       1.5463      1.00000
    407       1.5626      1.00000
    408       1.5917      1.00000
    409       1.6216      1.00000
    410       1.6467      1.00000
    411       1.6635      1.00000
    412       1.6774      1.00000
    413       1.7777      1.00000
    414       1.8628      1.00000
    415       1.9047      1.00000
    416       1.9419      1.00000
    417       1.9602      1.00000
    418       1.9741      1.00000
    419       1.9826      1.00000
    420       1.9889      1.00000
    421       2.0070      1.00000
    422       2.0260      1.00000
    423       2.0852      1.00000
    424       2.1328      1.00000
    425       2.1399      1.00000
    426       2.1593      1.00000
    427       5.0338      0.00000
    428       6.0215      0.00000
    429       6.3600      0.00000
    430       6.4576      0.00000
    431       6.7497      0.00000
    432       6.8925      0.00000
    433       6.9072      0.00000
    434       6.9250      0.00000
    435       6.9500      0.00000
    436       6.9593      0.00000
    437       6.9673      0.00000
    438       6.9785      0.00000
    439       6.9920      0.00000
    440       7.0587      0.00000
    441       7.0893      0.00000
    442       7.0947      0.00000
    443       7.0997      0.00000
    444       7.1121      0.00000
    445       7.1157      0.00000
    446       7.1315      0.00000
    447       7.1397      0.00000
    448       7.1536      0.00000
    449       7.1567      0.00000
    450       7.1748      0.00000
    451       7.1887      0.00000
    452       7.1992      0.00000
    453       7.2091      0.00000
    454       7.2271      0.00000
    455       7.2617      0.00000
    456       7.2665      0.00000
    457       7.2724      0.00000
    458       7.2767      0.00000
    459       7.2900      0.00000
    460       7.3060      0.00000
    461       7.3250      0.00000
    462       7.3539      0.00000
    463       7.3615      0.00000
    464       7.3897      0.00000
    465       7.3991      0.00000
    466       7.4244      0.00000
    467       7.4325      0.00000
    468       7.4404      0.00000
    469       7.4648      0.00000
    470       7.4711      0.00000
    471       7.4886      0.00000
    472       7.5087      0.00000
    473       7.5110      0.00000
    474       7.5416      0.00000
    475       7.5548      0.00000
    476       7.5630      0.00000
    477       7.5762      0.00000
    478       7.5966      0.00000
    479       7.6060      0.00000
    480       7.6114      0.00000
    481       7.6237      0.00000
    482       7.6282      0.00000
    483       7.6649      0.00000
    484       7.6737      0.00000
    485       7.6913      0.00000
    486       7.7191      0.00000
    487       7.7386      0.00000
    488       7.7639      0.00000
    489       7.7803      0.00000
    490       7.8675      0.00000
    491       7.8755      0.00000
    492       7.8793      0.00000
    493       7.8855      0.00000
    494       7.9096      0.00000
    495       7.9188      0.00000
    496       7.9520      0.00000
    497       7.9631      0.00000
    498       7.9680      0.00000
    499       7.9806      0.00000
    500       7.9933      0.00000
    501       8.0196      0.00000
    502       8.0432      0.00000
    503       8.0553      0.00000
    504       8.1059      0.00000
    505       8.1702      0.00000
    506       8.2445      0.00000
    507       8.2823      0.00000
    508       8.2853      0.00000
    509       8.3012      0.00000
    510       8.3436      0.00000
    511       8.3448      0.00000
    512       8.3792      0.00000
    513       8.3823      0.00000
    514       8.3885      0.00000
    515       8.4083      0.00000
    516       8.4280      0.00000
    517       8.4609      0.00000
    518       8.4743      0.00000
    519       8.4828      0.00000
    520       8.5061      0.00000
    521       8.5760      0.00000
    522       8.5964      0.00000
    523       8.5968      0.00000
    524       8.6541      0.00000
    525       8.6618      0.00000
    526       8.7346      0.00000
    527       8.8305      0.00000
    528       8.8463      0.00000
    529       8.8804      0.00000
    530       8.8995      0.00000
    531       8.9478      0.00000
    532       8.9821      0.00000
    533       9.0106      0.00000
    534       9.0273      0.00000
    535       9.0554      0.00000
    536       9.1121      0.00000
    537       9.1544      0.00000
    538       9.1915      0.00000
    539       9.1951      0.00000
    540       9.2228      0.00000
    541       9.2335      0.00000
    542       9.2647      0.00000
    543       9.2745      0.00000
    544       9.3536      0.00000
    545       9.3652      0.00000
    546       9.5013      0.00000
    547       9.5349      0.00000
    548       9.6917      0.00000
    549       9.7129      0.00000
    550       9.7867      0.00000
    551       9.8234      0.00000
    552       9.8249      0.00000
    553       9.8521      0.00000
    554       9.8894      0.00000
    555       9.9020      0.00000
    556       9.9190      0.00000
    557       9.9400      0.00000
    558       9.9660      0.00000
    559       9.9850      0.00000
    560      10.0131      0.00000
    561      10.0646      0.00000
    562      10.0680      0.00000
    563      10.0974      0.00000
    564      10.1453      0.00000
    565      10.1604      0.00000
    566      10.1979      0.00000
    567      10.2157      0.00000
    568      10.2301      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.133   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.105   0.042  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.004  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001   0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.021   0.009  -0.000  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.000  -0.000  -0.004  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001   0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.013
 -0.135   1.565  -0.005  -0.001   0.000  -0.117  -0.013   0.003  -0.042   0.516  -0.291   0.009  -0.312   0.027  -0.322   0.191
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.233   0.024  -0.002   0.028  -0.454   0.212   0.010   0.451  -0.018   0.290  -0.131
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.035   0.054  -0.005   0.301  -0.006   0.020  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.006
 -0.003  -0.042   0.005   0.002   0.020   0.028   0.010   0.045   3.158  -0.064   0.073   0.584   0.180  -1.885   0.038  -0.050
  0.038   0.516  -0.081   0.001   0.002  -0.454  -0.035   0.012  -0.064   4.295  -0.613  -0.047  -1.334   0.038  -2.672   0.382
 -0.015  -0.291   0.043   0.017  -0.002   0.212   0.054  -0.010   0.073  -0.613   8.537   0.050   0.516  -0.051   0.379  -5.559
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.047   0.050   3.256   0.056  -0.372   0.028  -0.035
 -0.032  -0.312   0.093   0.062  -0.003   0.451   0.301  -0.013   0.180  -1.334   0.516   0.056  10.434  -0.124   0.868  -0.357
  0.003   0.027  -0.005  -0.002  -0.019  -0.018  -0.006  -0.035  -1.885   0.038  -0.051  -0.372  -0.124   1.130  -0.024   0.035
 -0.034  -0.322   0.071  -0.002  -0.002   0.290   0.020  -0.007   0.038  -2.672   0.379   0.028   0.868  -0.024   1.689  -0.249
  0.013   0.191  -0.036  -0.015   0.002  -0.131  -0.033   0.006  -0.050   0.382  -5.559  -0.035  -0.357   0.035  -0.249   3.663
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.028  -0.035  -2.068  -0.037   0.242  -0.017   0.024
  0.027   0.196  -0.079  -0.055   0.002  -0.285  -0.208   0.008  -0.124   0.865  -0.358  -0.037  -6.916   0.086  -0.581   0.253
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.695  10.244
    2        2.255   6.326   1.792  10.374
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.251   6.326   1.770  10.348
   10        2.235   6.315   1.674  10.223
   11        2.231   6.302   1.672  10.205
   12        2.230   6.321   1.626  10.177
   13        2.232   6.324   1.623  10.179
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.619  10.162
   23        2.229   6.316   1.616  10.160
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.611  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.320   1.627  10.177
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.167
   33        2.235   6.315   1.674  10.223
   34        2.230   6.319   1.618  10.167
   35        2.232   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.618   3.347   0.000   4.965
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.554   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.129
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.620   3.341   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.553   0.000   5.129
   98        1.575   3.549   0.000   5.125
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.578   3.566   0.000   5.144
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.299  57.820 725.951



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.001  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000  -0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90       -0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1217: real time    0.1217
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  118.8545: real time  120.9107
    FORNL :  cpu time    0.8016: real time    0.8175
    STRESS:  cpu time    2.4663: real time    2.4700
    FORCOR:  cpu time    0.3484: real time    0.3486
    FORHAR:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21481.21646-21473.75536-14965.91697   211.43904   310.35560   294.72547
  Hartree  7277.94098  7283.85677 11519.86680    88.83551   192.63252   184.85480
  E(xc)   -3311.07025 -3311.06240 -3309.94699     0.37740     0.22970     0.20801
  Local     -79.22992   -92.54506-10783.29156  -276.87236  -494.75271  -471.84321
  n-local -1039.51198 -1039.42716 -1036.44496    -2.54411    -2.40590    -2.32851
  augment  2306.32143  2306.21614  2302.17787    -1.29859     0.24420     0.21323
  Kinetic 15836.70759 15835.98455 15789.94763   -19.28040    -4.33842    -3.87759
  Fock    -2681.57672 -2681.38817 -2681.41932    -0.67578    -1.01897    -0.95502
  -------------------------------------------------------------------------------------
  Total      -2.39211    -2.87746     4.21572    -0.01929     0.94601     0.99718
  in kB      -3.12143    -3.75477     5.50105    -0.02516     1.23444     1.30121
  external pressure =       -0.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.890E+02 -.487E+01   0.122E+02 -.899E+02 0.513E+01   0.858E-01 -.266E+01 -.555E+00   0.856E-03 -.360E-03 -.523E-02
   0.144E+02 -.193E+03 0.155E+02   -.146E+02 0.190E+03 -.170E+02   -.591E-01 -.209E+01 -.158E+01   -.335E-02 -.679E-02 -.155E-02
   0.192E+03 -.156E+02 -.187E+02   -.189E+03 0.158E+02 0.202E+02   0.204E+01 0.376E-01 0.156E+01   -.860E-02 0.670E-02 -.963E-02
   0.313E+02 0.530E+02 0.213E+01   -.314E+02 -.530E+02 -.209E+01   0.236E-01 -.187E-01 0.108E+00   0.297E-02 0.317E-02 -.494E-02
   0.447E+02 -.453E+02 -.783E+00   -.445E+02 0.451E+02 0.759E+00   0.317E+00 -.291E+00 0.202E-01   -.911E-03 0.243E-02 -.508E-02
   -.898E+02 0.963E+01 0.217E+01   0.906E+02 -.966E+01 -.257E+01   0.262E+01 -.538E-01 0.494E+00   0.571E-04 0.681E-02 0.918E-02
   -.172E+02 0.150E+02 0.109E+01   0.175E+02 -.152E+02 -.108E+01   0.313E+00 -.289E+00 0.403E-01   0.253E-02 0.844E-03 -.207E-02
   -.530E+02 -.308E+02 -.106E+01   0.530E+02 0.308E+02 0.100E+01   0.344E-01 0.146E-01 -.609E-01   0.312E-02 -.642E-03 0.734E-02
   0.151E+02 0.925E+01 -.296E+03   -.155E+02 -.851E+01 0.293E+03   -.352E+00 0.153E+01 -.158E+01   -.850E-02 -.416E-03 -.799E-02
   -.159E+01 0.788E+02 -.150E+03   0.145E+01 -.807E+02 0.151E+03   -.103E+00 -.169E+01 0.118E+01   -.852E-02 0.114E-01 -.870E-02
   -.180E+01 -.104E+03 -.422E+02   0.152E+01 0.101E+03 0.412E+02   -.216E+00 -.231E+01 -.148E+00   0.168E-01 0.478E-02 -.415E-02
   0.460E+02 -.307E+02 -.445E+02   -.459E+02 0.307E+02 0.447E+02   -.140E+00 0.714E-02 0.146E+00   -.220E-02 0.386E-02 0.398E-03
   0.435E+02 0.295E+02 -.626E+02   -.437E+02 -.296E+02 0.623E+02   -.124E-01 -.148E+00 -.365E+00   -.911E-02 0.947E-02 -.374E-02
   0.245E+02 0.467E+01 -.185E+02   -.244E+02 -.468E+01 0.184E+02   0.878E-01 -.891E-01 -.866E-02   0.224E-01 -.148E-02 0.393E-02
   -.472E+02 -.211E+02 -.304E+02   0.471E+02 0.211E+02 0.309E+02   -.379E-01 0.953E-02 0.343E+00   0.386E-03 0.770E-02 -.469E-02
   -.214E+02 0.211E+02 -.316E+02   0.216E+02 -.213E+02 0.315E+02   0.640E-01 -.143E+00 -.763E-01   -.820E-02 0.433E-02 0.136E-01
   -.241E+02 0.314E-01 -.118E+02   0.241E+02 -.191E-01 0.118E+02   -.520E-01 -.955E-01 0.104E+00   0.254E-01 0.206E-02 0.369E-02
   0.292E+02 -.311E+02 -.563E-01   -.283E+02 0.303E+02 0.383E-01   0.584E+00 -.596E+00 -.551E-01   -.232E-01 0.469E-02 -.576E-03
   -.932E+00 0.198E+02 0.651E+01   0.372E+00 -.189E+02 -.610E+01   -.943E+00 0.595E+00 0.295E+00   -.928E-02 0.118E-01 0.238E-02
   0.226E+02 -.402E+01 -.470E+01   -.225E+02 0.398E+01 0.470E+01   0.614E-01 -.110E+00 0.106E+00   0.953E-03 -.659E-02 -.215E-02
   0.747E+01 -.233E+02 0.401E+01   -.745E+01 0.233E+02 -.396E+01   0.151E+00 -.665E-01 -.169E+00   -.493E-02 -.215E-02 -.240E-02
   0.354E+01 0.232E+02 0.171E+02   -.366E+01 -.230E+02 -.169E+02   -.114E+00 0.199E+00 0.146E+00   0.776E-03 0.100E-01 0.742E-03
   0.110E+01 -.139E+00 0.876E+00   -.103E+01 0.334E-01 -.886E+00   0.841E-01 -.120E-01 0.288E-01   0.911E-02 -.187E-02 0.692E-02
   -.181E+02 -.648E+00 -.500E+01   0.172E+02 0.124E+01 0.460E+01   -.657E+00 0.817E+00 -.265E+00   0.843E-03 -.555E-02 0.241E-02
   -.292E+01 0.393E+01 -.422E-01   0.316E+01 -.417E+01 0.685E-01   0.128E+00 -.197E+00 -.303E-02   -.138E-01 0.116E-01 0.308E-02
   -.233E+02 -.102E+01 -.168E+02   0.231E+02 0.109E+01 0.166E+02   -.192E+00 0.699E-01 -.157E+00   0.204E-02 0.239E-02 0.976E-02
   -.105E+02 -.148E+02 0.295E+03   0.976E+01 0.153E+02 -.293E+03   -.148E+01 0.315E+00 0.146E+01   -.573E-02 -.461E-02 0.854E-02
   0.211E+02 0.492E+02 0.324E+02   -.211E+02 -.492E+02 -.329E+02   0.557E-01 0.261E-01 -.332E+00   0.708E-03 0.271E-03 0.456E-02
   0.292E+02 -.469E+02 0.467E+02   -.292E+02 0.469E+02 -.470E+02   -.304E-02 0.670E-01 -.134E+00   0.981E-02 -.868E-02 0.834E-02
   0.109E+03 0.101E+01 0.418E+02   -.107E+03 -.752E+00 -.408E+02   0.245E+01 0.221E+00 0.970E-01   -.409E-02 -.475E-02 0.496E-02
   0.557E+00 0.251E+02 0.107E+02   -.557E+00 -.251E+02 -.107E+02   0.149E+00 0.552E-01 -.147E+00   -.101E-02 -.974E-02 -.483E-02
   -.392E+01 -.245E+02 0.179E+02   0.392E+01 0.244E+02 -.179E+02   0.923E-01 -.104E+00 -.863E-02   0.153E-01 -.629E-02 -.144E-02
   -.836E+02 0.136E+01 0.148E+03   0.856E+02 -.121E+01 -.149E+03   0.166E+01 0.776E-01 -.122E+01   -.160E-01 -.815E-02 0.749E-02
   -.222E+02 0.204E+02 0.329E+02   0.223E+02 -.206E+02 -.328E+02   0.276E+00 -.206E+00 0.873E-01   0.183E-02 -.174E-01 -.216E-02
   -.295E+02 -.398E+02 0.629E+02   0.296E+02 0.399E+02 -.626E+02   0.166E+00 0.963E-01 0.378E+00   0.466E-02 -.736E-02 0.324E-02
   0.922E+01 0.858E+01 -.134E+03   -.951E+01 -.770E+01 0.138E+03   0.257E+00 -.792E+00 -.343E+01   -.546E-02 0.103E-01 -.165E-01
   0.860E+00 0.923E+02 0.768E+02   -.967E+00 -.101E+03 -.839E+02   0.966E-01 0.788E+01 0.621E+01   -.355E-02 -.740E-02 -.493E-02
   0.926E+01 -.384E+02 0.674E+02   -.931E+01 0.361E+02 -.757E+02   0.425E-01 0.201E+01 0.723E+01   -.267E-02 -.336E-02 -.190E-02
   0.506E+02 -.425E+01 0.629E+02   -.518E+02 0.426E+01 -.704E+02   0.102E+01 -.241E-01 0.657E+01   -.578E-02 0.291E-02 -.418E-02
   0.109E+02 0.181E+02 0.854E+02   -.105E+02 -.186E+02 -.926E+02   -.302E+00 0.515E+00 0.626E+01   0.125E-02 -.259E-02 -.224E-02
   0.782E+01 -.102E+02 0.885E+02   -.692E+01 0.101E+02 -.960E+02   -.788E+00 0.137E+00 0.646E+01   0.372E-02 -.134E-02 0.104E-02
   -.327E+02 0.466E+01 0.722E+02   0.328E+02 -.471E+01 -.791E+02   -.106E+00 0.385E-01 0.603E+01   0.143E-02 0.279E-02 -.566E-02
   -.112E+02 0.143E+02 0.941E+02   0.113E+02 -.149E+02 -.102E+03   -.980E-01 0.582E+00 0.647E+01   0.772E-02 0.257E-03 0.546E-02
   -.157E+02 -.124E+02 0.923E+02   0.153E+02 0.123E+02 -.999E+02   0.281E+00 0.935E-01 0.664E+01   0.958E-02 -.105E-02 -.208E-03
   0.181E+03 0.792E+02 -.904E+01   -.221E+03 -.116E+03 0.429E+01   0.349E+02 0.320E+02 0.414E+01   0.995E-02 -.528E-02 -.141E-01
   -.261E+02 0.276E+03 -.178E+03   0.269E+02 -.295E+03 0.190E+03   -.660E+00 0.165E+02 -.110E+02   -.214E-02 0.679E-02 -.117E-01
   -.484E+00 0.549E+02 -.748E+02   0.537E+00 -.647E+02 0.798E+02   -.355E-01 0.852E+01 -.440E+01   -.561E-02 0.122E-02 -.249E-02
   0.633E+02 -.303E+02 -.122E+03   -.658E+02 0.296E+02 0.130E+03   0.216E+01 0.629E+00 -.687E+01   -.371E-02 0.204E-02 -.119E-01
   0.854E+02 0.383E+02 -.122E+03   -.887E+02 -.378E+02 0.129E+03   0.284E+01 -.462E+00 -.616E+01   -.167E-01 0.602E-02 -.221E-02
   0.186E+02 0.847E+01 -.101E+03   -.193E+02 -.927E+01 0.108E+03   0.616E+00 0.713E+00 -.645E+01   0.451E-02 -.627E-02 -.273E-02
   -.326E+02 -.231E+02 -.108E+03   0.313E+02 0.237E+02 0.115E+03   0.110E+01 -.483E+00 -.669E+01   -.111E-01 0.138E-02 -.689E-03
   -.187E+02 0.278E+02 -.103E+03   0.176E+02 -.284E+02 0.110E+03   0.938E+00 0.562E+00 -.603E+01   -.675E-03 0.483E-02 -.932E-02
   -.154E+02 0.356E+01 -.106E+03   0.156E+02 -.424E+01 0.113E+03   -.138E+00 0.589E+00 -.675E+01   0.655E-02 0.388E-02 0.412E-02
   -.983E+01 -.923E+01 0.138E+03   0.890E+01 0.951E+01 -.142E+03   0.793E+00 -.245E+00 0.387E+01   0.269E-02 -.557E-03 0.993E-02
   -.699E+01 0.325E+02 -.702E+02   0.731E+01 -.325E+02 0.769E+02   -.255E+00 0.630E-01 -.588E+01   -.705E-02 -.705E-02 -.524E-02
   0.324E+01 -.497E+02 -.621E+02   -.316E+01 0.508E+02 0.695E+02   -.619E-01 -.961E+00 -.648E+01   -.366E-02 -.326E-02 0.235E-02
   0.358E+02 -.860E+01 -.666E+02   -.332E+02 0.856E+01 0.747E+02   -.233E+01 0.274E-01 -.716E+01   -.919E-02 0.760E-02 -.167E-02
   0.112E+02 0.164E+02 -.926E+02   -.110E+02 -.160E+02 0.100E+03   -.246E+00 -.306E+00 -.666E+01   0.393E-02 -.389E-02 -.246E-02
   0.101E+02 -.858E+01 -.884E+02   -.990E+01 0.770E+01 0.958E+02   -.201E+00 0.773E+00 -.647E+01   0.372E-02 -.302E-02 0.104E-02
   -.940E+02 -.101E+01 -.751E+02   0.103E+03 0.111E+01 0.821E+02   -.812E+01 -.835E-01 -.609E+01   0.704E-02 0.158E-02 0.314E-02
   -.165E+02 0.119E+02 -.953E+02   0.175E+02 -.120E+02 0.103E+03   -.815E+00 0.132E+00 -.661E+01   0.918E-02 0.207E-02 0.495E-02
   -.191E+02 -.980E+01 -.863E+02   0.198E+02 0.942E+01 0.935E+02   -.593E+00 0.358E+00 -.634E+01   -.559E-02 -.135E-01 -.950E-03
   -.819E+02 -.185E+03 -.682E+00   0.119E+03 0.225E+03 0.567E+01   -.319E+02 -.353E+02 -.430E+01   -.422E-02 0.584E-02 -.105E-01
   0.234E+02 0.337E+02 0.107E+03   -.238E+02 -.325E+02 -.115E+03   0.407E+00 -.104E+01 0.663E+01   -.364E-02 0.119E-02 -.445E-03
   0.300E+02 -.640E+02 0.120E+03   -.293E+02 0.665E+02 -.128E+03   -.616E+00 -.219E+01 0.683E+01   0.877E-03 -.629E-02 -.484E-02
   -.511E+02 0.816E+00 0.733E+02   0.607E+02 -.964E+00 -.783E+02   -.830E+01 0.117E+00 0.435E+01   -.412E-02 0.107E-01 0.160E-02
   -.385E+01 0.143E+02 0.106E+03   0.462E+01 -.144E+02 -.114E+03   -.674E+00 0.656E-01 0.682E+01   0.375E-02 -.756E-02 -.771E-03
   -.849E+01 -.187E+02 0.101E+03   0.936E+01 0.194E+02 -.109E+03   -.753E+00 -.627E+00 0.651E+01   0.733E-03 0.852E-03 -.130E-02
   -.276E+03 0.259E+02 0.178E+03   0.295E+03 -.267E+02 -.191E+03   -.164E+02 0.740E+00 0.110E+02   -.411E-02 0.983E-03 0.988E-02
   -.297E+02 0.193E+02 0.103E+03   0.306E+02 -.183E+02 -.110E+03   -.727E+00 -.855E+00 0.605E+01   0.266E-02 0.233E-02 -.316E-02
   -.386E+02 -.868E+02 0.121E+03   0.382E+02 0.902E+02 -.128E+03   0.401E+00 -.297E+01 0.612E+01   0.493E-02 0.780E-02 0.353E-02
   0.264E+01 -.477E+02 0.172E+03   -.187E+01 0.493E+02 -.182E+03   -.649E+00 -.138E+01 0.843E+01   -.149E-02 -.337E-02 0.784E-02
   -.134E+02 0.342E+02 0.163E+03   0.152E+02 -.339E+02 -.171E+03   -.157E+01 -.284E+00 0.668E+01   0.346E-02 0.152E-02 -.368E-02
   0.121E+02 0.254E+00 0.104E+03   -.122E+02 0.152E+00 -.110E+03   0.157E+00 -.339E+00 0.532E+01   0.516E-03 -.109E-01 0.351E-02
   0.344E+02 -.216E+02 0.125E+03   -.367E+02 0.217E+02 -.133E+03   0.205E+01 -.300E-01 0.705E+01   -.375E-02 0.256E-02 -.102E-02
   0.386E+02 0.150E+02 0.107E+03   -.411E+02 -.144E+02 -.114E+03   0.225E+01 -.471E+00 0.572E+01   -.335E-02 0.670E-02 0.327E-02
   -.213E+00 0.224E+01 0.103E+03   -.430E-01 -.229E+01 -.110E+03   0.226E+00 0.732E-01 0.602E+01   -.125E-02 -.108E-01 0.517E-03
   -.171E+02 -.310E+02 0.157E+03   0.161E+02 0.320E+02 -.166E+03   0.802E+00 -.910E+00 0.759E+01   -.415E-02 -.178E-02 0.126E-01
   -.814E+00 0.317E+02 0.129E+03   -.107E+01 -.324E+02 -.135E+03   0.166E+01 0.623E+00 0.555E+01   -.473E-02 0.102E-01 0.679E-02
   -.892E+01 0.171E+01 0.114E+03   0.886E+01 -.180E+01 -.121E+03   0.506E-01 0.804E-01 0.677E+01   0.447E-02 -.302E-02 -.438E-02
   -.200E+02 -.743E+01 -.133E+03   0.215E+02 0.794E+01 0.148E+03   -.131E+01 -.450E+00 -.128E+02   0.274E-03 -.510E-02 0.687E-02
   0.555E+01 0.658E+01 -.742E+02   -.537E+01 -.600E+01 0.791E+02   -.156E+00 -.499E+00 -.427E+01   -.867E-03 -.333E-02 -.173E-02
   0.117E+02 0.426E+01 -.880E+02   -.118E+02 -.543E+01 0.941E+02   0.714E-01 0.104E+01 -.540E+01   -.497E-02 -.871E-02 -.505E-02
   0.226E+02 -.711E+01 -.923E+02   -.235E+02 0.741E+01 0.100E+03   0.804E+00 -.274E+00 -.714E+01   0.196E-02 0.308E-02 0.127E-02
   -.534E+01 0.681E+01 -.911E+02   0.590E+01 -.653E+01 0.978E+02   -.499E+00 -.244E+00 -.579E+01   0.585E-02 0.620E-03 -.597E-03
   -.482E+01 -.302E+01 -.991E+02   0.517E+01 0.290E+01 0.107E+03   -.306E+00 0.110E+00 -.652E+01   0.633E-02 -.144E-02 0.140E-02
   0.594E+00 -.150E+02 -.645E+02   -.758E+00 0.164E+02 0.694E+02   0.135E+00 -.126E+01 -.427E+01   0.592E-02 0.639E-02 0.367E-02
   -.476E+01 0.962E+01 -.103E+03   0.473E+01 -.100E+02 0.111E+03   0.297E-01 0.344E+00 -.660E+01   0.143E-02 -.358E-02 0.696E-02
   -.649E+01 -.163E+02 -.116E+03   0.634E+01 0.179E+02 0.125E+03   0.113E+00 -.132E+01 -.780E+01   0.187E-02 -.788E-02 0.412E-02
   0.469E+02 -.302E+01 -.170E+03   -.486E+02 0.221E+01 0.180E+03   0.147E+01 0.712E+00 -.833E+01   -.799E-02 -.158E-02 0.187E-03
   0.306E+02 0.161E+02 -.159E+03   -.317E+02 -.152E+02 0.168E+03   0.957E+00 -.812E+00 -.769E+01   -.238E-02 0.514E-02 0.122E-02
   0.212E+02 -.326E+02 -.125E+03   -.212E+02 0.349E+02 0.133E+03   0.723E-01 -.199E+01 -.702E+01   -.711E-02 0.241E-02 -.636E-02
   0.145E+01 -.128E+02 -.103E+03   -.203E+01 0.130E+02 0.109E+03   0.510E+00 -.224E+00 -.526E+01   -.106E-02 -.498E-03 -.505E-02
   -.750E-01 0.892E+01 -.112E+03   -.223E-01 -.889E+01 0.120E+03   0.880E-01 -.232E-01 -.658E+01   0.200E-02 0.600E-02 -.196E-02
   -.248E+01 -.317E+00 -.104E+03   0.256E+01 0.624E+00 0.111E+03   -.705E-01 -.280E+00 -.608E+01   0.430E-02 0.729E-02 0.878E-02
   -.322E+02 0.125E+02 -.163E+03   0.317E+02 -.143E+02 0.171E+03   0.389E+00 0.155E+01 -.670E+01   0.298E-02 -.452E-02 -.304E-03
   -.302E+02 -.117E+01 -.129E+03   0.308E+02 0.312E+01 0.135E+03   -.460E+00 -.172E+01 -.561E+01   0.155E-02 0.108E-01 -.446E-02
   -.145E+02 -.358E+02 -.106E+03   0.139E+02 0.382E+02 0.112E+03   0.451E+00 -.210E+01 -.564E+01   -.460E-02 -.813E-03 -.156E-02
   0.801E+01 0.211E+02 0.135E+03   -.863E+01 -.227E+02 -.149E+03   0.540E+00 0.150E+01 0.128E+02   -.518E-03 -.101E-01 0.154E-02
   0.172E+02 -.304E+01 0.657E+02   -.190E+02 0.338E+01 -.707E+02   0.152E+01 -.298E+00 0.436E+01   -.625E-03 0.480E-02 0.749E-03
   0.657E+01 -.191E+02 0.927E+02   -.675E+01 0.198E+02 -.101E+03   0.144E+00 -.635E+00 0.709E+01   0.112E-02 -.426E-02 0.284E-02
   -.500E+01 -.108E+02 0.886E+02   0.620E+01 0.107E+02 -.947E+02   -.104E+01 0.931E-01 0.538E+01   0.315E-03 0.431E-03 0.533E-02
   0.194E+02 0.774E+01 0.116E+03   -.212E+02 -.766E+01 -.125E+03   0.161E+01 -.478E-01 0.779E+01   0.432E-02 -.342E-02 0.542E-02
   0.254E+01 0.603E+01 0.994E+02   -.236E+01 -.648E+01 -.107E+03   -.194E+00 0.394E+00 0.655E+01   0.132E-01 0.176E-04 0.249E-02
   -.534E+01 -.601E+01 0.732E+02   0.464E+01 0.588E+01 -.780E+02   0.624E+00 0.109E+00 0.416E+01   -.416E-02 0.257E-02 0.232E-02
   -.898E+01 0.694E+01 0.102E+03   0.920E+01 -.711E+01 -.109E+03   -.174E+00 0.155E+00 0.650E+01   -.393E-02 0.228E-02 -.270E-02
   -.793E+01 0.533E+01 0.907E+02   0.777E+01 -.583E+01 -.973E+02   0.124E+00 0.450E+00 0.577E+01   0.844E-02 -.480E-02 0.278E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.278E+02 -.777E+00   0.977E-13 -.409E-13 0.172E-11   -.108E+02 0.113E+02 0.226E+00   -.816E-02 0.523E-02 0.777E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02308      5.49333      2.37677         0.002446     -0.018785     -0.011757
      0.01293      9.19793      2.42696        -0.002022      0.012288      0.006531
      4.03373      1.89772      2.34643        -0.015298      0.004176      0.027321
      3.78969      5.65565      2.39290        -0.006701     -0.008401      0.003594
      3.79930      9.43364      2.38907         0.007414     -0.000829      0.007870
      7.73317      1.89447      2.39867        -0.005642     -0.015367     -0.001504
      7.58600      5.65161      2.39171         0.003223      0.007759     -0.006630
      7.57841      9.44832      2.38746         0.003613     -0.010498     -0.012792
     11.27647      0.04107      9.31499         0.006976     -0.008257      0.009906
     11.29444      3.59967      0.06481         0.002673      0.012368      0.011670
     -0.00872      7.46723     -0.01311        -0.005816     -0.009097     -0.006391
      3.77594      0.00108     -0.00662        -0.001898     -0.012872     -0.022461
      3.76741      3.77836      9.55839        -0.004081     -0.009589     -0.008510
      3.79469      7.55214      0.00403        -0.030035      0.000739     -0.007744
      7.52923      0.00941      0.00228         0.011186     -0.013383      0.001176
      7.55606      3.77241     -0.00711         0.021730      0.013237     -0.025603
      7.55900      7.55341      0.01066        -0.003486      0.001303      0.001849
      1.95613     11.26359      7.17787         0.023036      0.016128      0.004119
      1.83380      3.87759      7.25366         0.001182     -0.002935     -0.001433
      1.90194      7.56349      7.21321        -0.004347     -0.005265      0.012841
      5.65855      0.00847      7.14178        -0.012117      0.012708      0.002636
      5.64950      3.80171      7.18809        -0.003415     -0.022542      0.006112
      5.68091      7.55390      7.17942        -0.017427      0.008700     -0.016661
      9.34275      0.06165      7.10452        -0.012186      0.012642      0.003276
      9.43485      3.78066      7.17840         0.016437     -0.002342      0.013102
      9.43115      7.56929      7.16539         0.000930     -0.007227     -0.013980
      1.86740      1.94370      5.04078         0.006668      0.016342      0.002809
      1.90802      5.69114      4.77805         0.005151     -0.015984     -0.019448
      1.91109      9.44369      4.78388        -0.017085      0.000943     -0.004262
      5.77285      1.91696      4.79181        -0.008701      0.020822      0.003679
      5.68510      5.67223      4.76751        -0.007268      0.006949      0.001767
      5.68131      9.43609      4.77271        -0.013758     -0.012401      0.003869
      9.63498      1.92352      4.70885         0.018874      0.019662      0.002866
      9.46988      5.65833      4.78654         0.009346      0.021054      0.003356
      9.45764      9.45678      4.79865         0.003034     -0.005002     -0.004357
     11.28779      1.79999      0.09399         0.000219     -0.012933      0.016425
     -0.00709      5.70956      0.35937         0.000464      0.015901     -0.004341
     -0.01078      9.65140      0.64232         0.007895      0.016520      0.001640
      3.79067      1.89051      0.36578         0.006381     -0.016998      0.004044
      3.79347      5.67441      0.41539        -0.010629      0.003966      0.007278
      3.82476      9.44340      0.41859        -0.003981      0.000514     -0.010696
      7.59866      1.89202      0.40544         0.000785     -0.008308     -0.000330
      7.56735      5.67574      0.41184        -0.012509     -0.001603      0.004263
      7.53510      9.44449      0.41259        -0.017156      0.004871      0.003035
      0.51617      0.53501      2.29430        -0.011613     -0.002334      0.011513
      0.06249      3.78579      1.90098         0.003322      0.001337      0.011728
      0.01270      7.49740      2.00254         0.005145     -0.020711      0.004118
      3.74523      0.02363      1.96445        -0.001281     -0.002564      0.012440
      3.72740      3.76056      1.97427         0.016227     -0.002407      0.015858
      3.76697      7.55958      1.98774        -0.001932     -0.000430      0.007131
      7.56080      0.00665      1.96419         0.004095     -0.015353      0.000951
      7.58030      3.78091      1.97918         0.004018     -0.001028      0.010645
      7.58434      7.56275      1.98998        -0.008202     -0.007540     -0.000284
      0.11397      1.93091      4.66123        -0.013497      0.003177     -0.006291
      0.02224      5.62387      4.37503         0.010672      0.000685     -0.004203
      0.02150      9.43232      4.41135         0.000749     -0.004624     -0.008144
      3.56279      1.91323      4.12423        -0.000144     -0.003544     -0.020011
      3.78992      5.69371      4.36618         0.007037      0.009972      0.002785
      3.78895      9.40377      4.36046        -0.010792      0.003673     -0.002731
      7.52512      1.91528      4.42648        -0.002003      0.002398     -0.008888
      7.55988      5.65714      4.36773        -0.010202      0.004760     -0.003805
      7.55792      9.43571      4.36252         0.014384      0.014584     -0.004941
      1.35642      1.38288      2.44325         0.012158      0.001676      0.016255
      1.90828      5.66381      2.81395        -0.008109     -0.000941     -0.000251
      1.88705      9.48486      2.81058         0.003918      0.000592      0.006618
      5.73367      1.89618      2.78209         0.027670     -0.005098     -0.003723
      5.67253      5.65319      2.79019         0.000798     -0.001496     -0.001290
      5.67232      9.46779      2.79039         0.003988     -0.000787     -0.004540
      9.44008      1.84184      2.87446         0.008477      0.001214     -0.014908
      9.45369      5.64355      2.79904         0.003135      0.000720      0.003293
      9.47243      9.51169      2.80289        -0.006185     -0.011597     -0.014082
      1.94822     -0.00779      5.23126         0.012878     -0.008250     -0.010368
      1.95218      3.83065      5.26644         0.001879     -0.001408     -0.000804
      1.89641      7.55771      5.21274        -0.004439      0.006502     -0.013310
      5.60391      0.01662      5.17101         0.009980     -0.005915     -0.015626
      5.59860      3.78330      5.18295         0.011200      0.011109     -0.012716
      5.67443      7.55379      5.19197        -0.003568      0.020614     -0.005448
      9.43731      0.02279      5.16770         0.003287     -0.005680     -0.004382
      9.43657      3.78679      5.19499         0.002364     -0.007391     -0.005505
      9.45610      7.55473      5.18129        -0.008053      0.004480      0.015853
      1.95126      1.90187      6.87022        -0.006719     -0.016556     -0.008460
      1.88573      5.70837      6.81213        -0.004179     -0.004046      0.000290
      1.92389      9.42354      6.78137         0.007498      0.022062      0.002671
      5.64356      1.90433      6.74459         0.006012     -0.016541      0.003527
      5.69112      5.67129      6.75791        -0.011190     -0.000371      0.003194
      5.68544      9.43945      6.74960         0.002250      0.004191     -0.004075
      9.43199      1.90126      6.79985        -0.001692     -0.011603     -0.001934
      9.44029      5.68140      6.76125         0.004274      0.004920      0.004131
      9.40434      9.44123      6.73972        -0.005797      0.013547      0.009377
      1.90833     -0.04312      9.12988         0.004962      0.001719      0.001624
      1.87951      3.79488      9.18881         0.005435     -0.004189      0.009821
      1.89291      7.62613      9.18488         0.008055     -0.006266      0.013681
      5.66598      0.01996      9.14284         0.000586     -0.006963      0.013347
      5.66849      3.77982      9.17364         0.002158      0.004720      0.016762
      5.67631      7.56322      9.16274        -0.001439     -0.008274      0.023806
      9.39134     11.27816      9.09113         0.001245     -0.000782      0.006235
      9.43277      3.79798      9.16078        -0.002729     -0.006518     -0.004261
      9.44592      7.62850      9.17423        -0.003726     -0.003797     -0.001542
      0.00034     11.26486      7.48955        -0.007731      0.020880     -0.010210
     -0.00103      3.79871      7.55484        -0.005651      0.000448      0.002777
      0.00445      7.57603      7.61296        -0.016432      0.004995     -0.011106
      3.79695     11.29733      7.57539         0.006802      0.002239     -0.005996
      3.78290      3.82251      7.61674        -0.005822      0.007712     -0.006891
      3.79239      7.54130      7.60619        -0.025981      0.004865      0.002419
      7.51460      0.02265      7.54377         0.018655     -0.001791     -0.007842
      7.53895      3.78109      7.59421         0.021921      0.004038      0.003953
      7.56080      7.54103      7.59880        -0.012227      0.003992      0.003633
 -----------------------------------------------------------------------------------
    total drift:                               -0.019134     -0.050472     -0.129793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28185026 eV

  energy  without entropy=    -1176.28185026  energy(sigma->0) =    -1176.28185026
 
 d Force = 0.5194749E-03[ 0.438E-03, 0.601E-03]  d Energy = 0.5098635E-03 0.961E-05
 d Force = 0.6113390E+00[ 0.610E+00, 0.613E+00]  d Ewald  = 0.6113357E+00 0.328E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8056: real time    2.8063


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000510  1 .order   -0.000519   -0.000601   -0.000438
  (g-gl).g = 0.854E-03      g.g   = 0.102E-02  gl.gl    = 0.215E-02
 g(Force)  = 0.102E-02   g(Stress)= 0.000E+00 ortho     =-0.415E-04
 gamma     =   0.39717
 trial     =   0.60080
 opt step  =   2.22544  (harmonic =   2.22544) maximal distance =0.00279801
 next E    = -1176.282453   (d E  =  -0.00111)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0491
    FEWALD:  cpu time    0.0030: real time    0.0031

 real space projection operators:
  total allocation   :      26264.78 KBytes
  max/ min on nodes  :       2203.14       2179.72

    ORTHCH:  cpu time    0.3371: real time    0.3383
     LOOP+:  cpu time  372.6260: real time  377.5543


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3216
    SETDIJ:  cpu time    2.4383: real time    2.4392
     EDDAV:  cpu time   59.1831: real time   59.9130
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1471: real time    0.1489
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.0915: real time   62.8250

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1080111E-01  (-0.4995480E-01)
 number of electron     851.9999982 magnetization      -0.0000000
 augmentation part      163.9812637 magnetization       0.0003056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.00852940
  -Hartree energ DENC   =    -26080.22384125
  -exchange      EXHF   =      2658.01678690
  -V(xc)+E(xc)   XCENC  =      3214.41396594
  PAW double counting   =    104467.04641975  -103506.63656617
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.69641199
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27105334 eV

  energy without entropy =    -1176.27105334  energy(sigma->0) =    -1176.27105334
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3245
    SETDIJ:  cpu time    2.4544: real time    2.4611
     EDDAV:  cpu time   57.6993: real time   58.0202
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1218
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.5969: real time   60.9298

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1050101E-01  (-0.5616870E-02)
 number of electron     851.9999981 magnetization      -0.0000000
 augmentation part      163.9808127 magnetization       0.0002918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.00852940
  -Hartree energ DENC   =    -26080.19604229
  -exchange      EXHF   =      2658.00561664
  -V(xc)+E(xc)   XCENC  =      3214.41156549
  PAW double counting   =    104466.78132809  -103506.37089808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.72171768
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28155436 eV

  energy without entropy =    -1176.28155436  energy(sigma->0) =    -1176.28155436
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3160: real time    0.3204
    SETDIJ:  cpu time    2.4265: real time    2.4384
     EDDAV:  cpu time   59.9109: real time   60.5669
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1277: real time    0.1278
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.7834: real time   63.4558

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.8041022E-03  (-0.5570261E-03)
 number of electron     851.9999981 magnetization      -0.0000000
 augmentation part      163.9810884 magnetization       0.0002944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.00852940
  -Hartree energ DENC   =    -26080.15252658
  -exchange      EXHF   =      2658.01190909
  -V(xc)+E(xc)   XCENC  =      3214.41157728
  PAW double counting   =    104466.34216202  -103505.93084158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.77323218
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28235846 eV

  energy without entropy =    -1176.28235846  energy(sigma->0) =    -1176.28235846
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3249: real time    0.3270
    SETDIJ:  cpu time    2.4303: real time    2.4485
     EDDAV:  cpu time   58.2211: real time   59.7079
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1223
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1003: real time   62.6080

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.3094530E-04  (-0.3210737E-04)
 number of electron     851.9999981 magnetization      -0.0000000
 augmentation part      163.9810602 magnetization       0.0002861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.00852940
  -Hartree energ DENC   =    -26080.13241171
  -exchange      EXHF   =      2658.01210605
  -V(xc)+E(xc)   XCENC  =      3214.41180475
  PAW double counting   =    104466.01485425  -103505.60328603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79398830
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28232751 eV

  energy without entropy =    -1176.28232751  energy(sigma->0) =    -1176.28232751
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3246: real time    0.3263
    SETDIJ:  cpu time    2.4460: real time    2.4558
     EDDAV:  cpu time   59.5897: real time   60.1319
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1201
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.4828: real time   63.0364

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1049582E-04  (-0.6214372E-05)
 number of electron     851.9999981 magnetization      -0.0000000
 augmentation part      163.9809989 magnetization       0.0002840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.00852940
  -Hartree energ DENC   =    -26080.12432696
  -exchange      EXHF   =      2658.01131302
  -V(xc)+E(xc)   XCENC  =      3214.41185478
  PAW double counting   =    104465.83213618  -103505.41880218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80308533
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28231702 eV

  energy without entropy =    -1176.28231702  energy(sigma->0) =    -1176.28231702
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3215
    SETDIJ:  cpu time    2.4352: real time    2.4450
     EDDAV:  cpu time   57.3385: real time   58.6166
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.0953: real time   61.3840

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.9277574E-06  (-0.1907593E-05)
 number of electron     851.9999981 magnetization      -0.0000000
 augmentation part      163.9809989 magnetization       0.0002840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.00852940
  -Hartree energ DENC   =    -26080.11934319
  -exchange      EXHF   =      2658.01161534
  -V(xc)+E(xc)   XCENC  =      3214.41187668
  PAW double counting   =    104465.77071089  -103505.35609229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80967700
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28231609 eV

  energy without entropy =    -1176.28231609  energy(sigma->0) =    -1176.28231609
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0925       2 -72.0760       3 -72.0731       4 -72.4818       5 -72.5167
       6 -72.0926       7 -72.4348       8 -72.4847       9 -72.0317      10 -72.0531
      11 -72.4164      12 -72.4954      13 -72.4293      14 -72.4968      15 -72.4575
      16 -72.4085      17 -72.4590      18 -72.4638      19 -72.3496      20 -72.4638
      21 -72.4726      22 -72.4646      23 -72.5162      24 -72.3607      25 -72.3798
      26 -72.4717      27 -72.0199      28 -72.4510      29 -72.4902      30 -72.3991
      31 -72.4569      32 -72.4984      33 -72.0464      34 -72.4090      35 -72.4265
      36 -63.8587      37 -64.1019      38 -64.1373      39 -64.1395      40 -64.1624
      41 -64.1797      42 -64.0841      43 -64.1053      44 -64.1178      45 -68.9180
      46 -63.8912      47 -64.6599      48 -64.1964      49 -64.1516      50 -64.1746
      51 -64.1369      52 -64.0935      53 -64.1201      54 -63.8677      55 -64.0829
      56 -64.1383      57 -64.1355      58 -64.1136      59 -64.1830      60 -64.1161
      61 -64.1113      62 -64.1601      63 -68.9195      64 -64.1332      65 -64.1976
      66 -64.6728      67 -64.1174      68 -64.1787      69 -63.8889      70 -64.0982
      71 -64.1508      72 -64.1939      73 -64.1420      74 -64.1298      75 -64.1720
      76 -64.1474      77 -64.1575      78 -64.1098      79 -64.0300      80 -64.0818
      81 -64.4163      82 -64.2356      83 -64.3181      84 -64.1931      85 -64.1722
      86 -64.1876      87 -63.9784      88 -64.0684      89 -64.0958      90 -64.1973
      91 -64.1116      92 -64.1700      93 -64.1346      94 -64.0908      95 -64.1597
      96 -64.1494      97 -64.0251      98 -64.1449      99 -64.4280     100 -63.9824
     101 -64.1982     102 -64.3196     103 -64.0874     104 -64.1787     105 -64.2558
     106 -64.0662     107 -64.1734
 
 
 
 E-fermi :   2.3985     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3984719668

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4894      1.00000
      2     -58.4791      1.00000
      3     -58.4658      1.00000
      4     -58.4647      1.00000
      5     -58.4591      1.00000
      6     -58.4557      1.00000
      7     -58.4467      1.00000
      8     -58.4438      1.00000
      9     -58.4425      1.00000
     10     -58.4381      1.00000
     11     -58.4360      1.00000
     12     -58.4311      1.00000
     13     -58.4298      1.00000
     14     -58.4179      1.00000
     15     -58.4155      1.00000
     16     -58.4138      1.00000
     17     -58.4092      1.00000
     18     -58.3959      1.00000
     19     -58.3948      1.00000
     20     -58.3922      1.00000
     21     -58.3902      1.00000
     22     -58.3833      1.00000
     23     -58.3684      1.00000
     24     -58.3674      1.00000
     25     -58.3374      1.00000
     26     -58.3329      1.00000
     27     -58.3267      1.00000
     28     -58.1261      1.00000
     29     -58.1230      1.00000
     30     -58.0925      1.00000
     31     -58.0916      1.00000
     32     -58.0691      1.00000
     33     -58.0591      1.00000
     34     -58.0336      1.00000
     35     -58.0304      1.00000
     36     -33.3124      1.00000
     37     -33.2902      1.00000
     38     -33.2779      1.00000
     39     -33.2614      1.00000
     40     -33.2571      1.00000
     41     -33.2545      1.00000
     42     -33.2341      1.00000
     43     -33.2286      1.00000
     44     -33.2094      1.00000
     45     -33.2082      1.00000
     46     -33.2049      1.00000
     47     -33.2029      1.00000
     48     -33.2000      1.00000
     49     -33.1914      1.00000
     50     -33.1838      1.00000
     51     -33.1707      1.00000
     52     -33.1638      1.00000
     53     -33.1588      1.00000
     54     -33.1495      1.00000
     55     -33.1403      1.00000
     56     -33.1323      1.00000
     57     -33.1219      1.00000
     58     -33.1180      1.00000
     59     -33.1151      1.00000
     60     -33.1136      1.00000
     61     -33.1087      1.00000
     62     -33.0975      1.00000
     63     -33.0916      1.00000
     64     -33.0905      1.00000
     65     -33.0847      1.00000
     66     -33.0821      1.00000
     67     -33.0707      1.00000
     68     -33.0702      1.00000
     69     -33.0692      1.00000
     70     -33.0639      1.00000
     71     -33.0632      1.00000
     72     -33.0508      1.00000
     73     -33.0497      1.00000
     74     -33.0482      1.00000
     75     -33.0452      1.00000
     76     -33.0392      1.00000
     77     -33.0384      1.00000
     78     -33.0337      1.00000
     79     -33.0296      1.00000
     80     -33.0273      1.00000
     81     -33.0231      1.00000
     82     -33.0216      1.00000
     83     -33.0144      1.00000
     84     -33.0120      1.00000
     85     -33.0060      1.00000
     86     -32.9990      1.00000
     87     -32.9974      1.00000
     88     -32.9922      1.00000
     89     -32.9907      1.00000
     90     -32.9872      1.00000
     91     -32.9772      1.00000
     92     -32.9701      1.00000
     93     -32.9668      1.00000
     94     -32.9598      1.00000
     95     -32.9567      1.00000
     96     -32.9500      1.00000
     97     -32.9486      1.00000
     98     -32.9430      1.00000
     99     -32.9408      1.00000
    100     -32.9362      1.00000
    101     -32.9306      1.00000
    102     -32.9235      1.00000
    103     -32.9177      1.00000
    104     -32.9143      1.00000
    105     -32.9122      1.00000
    106     -32.9047      1.00000
    107     -32.9038      1.00000
    108     -32.9014      1.00000
    109     -32.8887      1.00000
    110     -32.8864      1.00000
    111     -32.8835      1.00000
    112     -32.8795      1.00000
    113     -32.8774      1.00000
    114     -32.8679      1.00000
    115     -32.8632      1.00000
    116     -32.8589      1.00000
    117     -32.8557      1.00000
    118     -32.8492      1.00000
    119     -32.8445      1.00000
    120     -32.8214      1.00000
    121     -32.7908      1.00000
    122     -32.7698      1.00000
    123     -32.7679      1.00000
    124     -32.7637      1.00000
    125     -32.7155      1.00000
    126     -32.7127      1.00000
    127     -32.6962      1.00000
    128     -32.6947      1.00000
    129     -32.6915      1.00000
    130     -32.6818      1.00000
    131     -32.6774      1.00000
    132     -32.6743      1.00000
    133     -32.6700      1.00000
    134     -32.6619      1.00000
    135     -32.6383      1.00000
    136     -32.6313      1.00000
    137     -32.6161      1.00000
    138     -32.6025      1.00000
    139     -32.5697      1.00000
    140     -32.5645      1.00000
    141     -26.5624      1.00000
    142     -17.1678      1.00000
    143     -16.8084      1.00000
    144     -16.7995      1.00000
    145     -16.7682      1.00000
    146     -16.7024      1.00000
    147     -16.5839      1.00000
    148     -16.5724      1.00000
    149     -16.5228      1.00000
    150     -16.5004      1.00000
    151     -16.4665      1.00000
    152     -16.4275      1.00000
    153     -16.2793      1.00000
    154     -16.2361      1.00000
    155     -16.2204      1.00000
    156     -16.1225      1.00000
    157     -16.0973      1.00000
    158     -16.0494      1.00000
    159     -15.9791      1.00000
    160     -15.9693      1.00000
    161     -15.9605      1.00000
    162     -15.9530      1.00000
    163     -15.9514      1.00000
    164     -15.9451      1.00000
    165     -15.9089      1.00000
    166     -15.9073      1.00000
    167     -15.8977      1.00000
    168     -15.8830      1.00000
    169     -15.8715      1.00000
    170     -15.8642      1.00000
    171     -15.8561      1.00000
    172     -15.8481      1.00000
    173     -15.8418      1.00000
    174     -15.8315      1.00000
    175     -15.8097      1.00000
    176     -15.8067      1.00000
    177     -15.7811      1.00000
    178     -15.7523      1.00000
    179     -15.6987      1.00000
    180     -15.6662      1.00000
    181     -15.6603      1.00000
    182     -15.6477      1.00000
    183     -15.6395      1.00000
    184     -15.6337      1.00000
    185     -15.6300      1.00000
    186     -15.6062      1.00000
    187     -15.5758      1.00000
    188     -15.5610      1.00000
    189     -15.5558      1.00000
    190     -15.5428      1.00000
    191     -15.5311      1.00000
    192     -15.5278      1.00000
    193     -15.5160      1.00000
    194     -15.4992      1.00000
    195     -15.4831      1.00000
    196     -15.4767      1.00000
    197     -15.4648      1.00000
    198     -15.4586      1.00000
    199     -15.4472      1.00000
    200     -15.4379      1.00000
    201     -15.4294      1.00000
    202     -15.4106      1.00000
    203     -15.4011      1.00000
    204     -15.3731      1.00000
    205     -15.3475      1.00000
    206     -15.3351      1.00000
    207     -15.3038      1.00000
    208     -15.1659      1.00000
    209     -15.1044      1.00000
    210     -15.0720      1.00000
    211     -15.0399      1.00000
    212     -13.2942      1.00000
    213      -6.4615      1.00000
    214      -6.0998      1.00000
    215      -4.3028      1.00000
    216      -3.0478      1.00000
    217      -3.0164      1.00000
    218      -3.0124      1.00000
    219      -2.9837      1.00000
    220      -2.9775      1.00000
    221      -2.9678      1.00000
    222      -2.9659      1.00000
    223      -2.9573      1.00000
    224      -2.9235      1.00000
    225      -2.9039      1.00000
    226      -2.9010      1.00000
    227      -2.8879      1.00000
    228      -2.8481      1.00000
    229      -2.8475      1.00000
    230      -2.8424      1.00000
    231      -2.8035      1.00000
    232      -2.7701      1.00000
    233      -2.7479      1.00000
    234      -2.7321      1.00000
    235      -2.6414      1.00000
    236      -2.5106      1.00000
    237      -2.5021      1.00000
    238      -2.4299      1.00000
    239      -2.3731      1.00000
    240      -2.3697      1.00000
    241      -2.3257      1.00000
    242      -2.3181      1.00000
    243      -2.2652      1.00000
    244      -2.1694      1.00000
    245      -2.1477      1.00000
    246      -2.1360      1.00000
    247      -2.0914      1.00000
    248      -1.9841      1.00000
    249      -1.9812      1.00000
    250      -1.9771      1.00000
    251      -1.9343      1.00000
    252      -1.9301      1.00000
    253      -1.9214      1.00000
    254      -1.9114      1.00000
    255      -1.9064      1.00000
    256      -1.9036      1.00000
    257      -1.8869      1.00000
    258      -1.8826      1.00000
    259      -1.8669      1.00000
    260      -1.8592      1.00000
    261      -1.8317      1.00000
    262      -1.8126      1.00000
    263      -1.7819      1.00000
    264      -1.7791      1.00000
    265      -1.7608      1.00000
    266      -1.7443      1.00000
    267      -1.7181      1.00000
    268      -1.7115      1.00000
    269      -1.7002      1.00000
    270      -1.6635      1.00000
    271      -1.6511      1.00000
    272      -1.6405      1.00000
    273      -1.6386      1.00000
    274      -1.6075      1.00000
    275      -1.5948      1.00000
    276      -1.5756      1.00000
    277      -1.5649      1.00000
    278      -1.4585      1.00000
    279      -1.4367      1.00000
    280      -1.4212      1.00000
    281      -1.4101      1.00000
    282      -1.3617      1.00000
    283      -1.3547      1.00000
    284      -1.3195      1.00000
    285      -1.2969      1.00000
    286      -1.2916      1.00000
    287      -1.2616      1.00000
    288      -1.2560      1.00000
    289      -1.2326      1.00000
    290      -1.2253      1.00000
    291      -1.2170      1.00000
    292      -1.2116      1.00000
    293      -1.1849      1.00000
    294      -1.1754      1.00000
    295      -1.1570      1.00000
    296      -1.1483      1.00000
    297      -1.1277      1.00000
    298      -1.1239      1.00000
    299      -1.1089      1.00000
    300      -1.0997      1.00000
    301      -1.0827      1.00000
    302      -1.0788      1.00000
    303      -1.0625      1.00000
    304      -1.0529      1.00000
    305      -1.0377      1.00000
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    411       1.6623      1.00000
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    440       7.0583      0.00000
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    498       7.9683      0.00000
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    500       7.9940      0.00000
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    502       8.0424      0.00000
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    526       8.7352      0.00000
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    565      10.1618      0.00000
    566      10.1978      0.00000
    567      10.2150      0.00000
    568      10.2293      0.00000
 Fermi energy:         2.3984719668

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4894      1.00000
      2     -58.4791      1.00000
      3     -58.4656      1.00000
      4     -58.4647      1.00000
      5     -58.4592      1.00000
      6     -58.4557      1.00000
      7     -58.4467      1.00000
      8     -58.4438      1.00000
      9     -58.4426      1.00000
     10     -58.4380      1.00000
     11     -58.4360      1.00000
     12     -58.4311      1.00000
     13     -58.4298      1.00000
     14     -58.4179      1.00000
     15     -58.4155      1.00000
     16     -58.4138      1.00000
     17     -58.4092      1.00000
     18     -58.3964      1.00000
     19     -58.3948      1.00000
     20     -58.3922      1.00000
     21     -58.3902      1.00000
     22     -58.3827      1.00000
     23     -58.3683      1.00000
     24     -58.3674      1.00000
     25     -58.3373      1.00000
     26     -58.3329      1.00000
     27     -58.3268      1.00000
     28     -58.1254      1.00000
     29     -58.1238      1.00000
     30     -58.0929      1.00000
     31     -58.0911      1.00000
     32     -58.0704      1.00000
     33     -58.0578      1.00000
     34     -58.0359      1.00000
     35     -58.0282      1.00000
     36     -33.3124      1.00000
     37     -33.2902      1.00000
     38     -33.2779      1.00000
     39     -33.2614      1.00000
     40     -33.2571      1.00000
     41     -33.2545      1.00000
     42     -33.2341      1.00000
     43     -33.2286      1.00000
     44     -33.2095      1.00000
     45     -33.2082      1.00000
     46     -33.2050      1.00000
     47     -33.2029      1.00000
     48     -33.2000      1.00000
     49     -33.1913      1.00000
     50     -33.1838      1.00000
     51     -33.1708      1.00000
     52     -33.1638      1.00000
     53     -33.1588      1.00000
     54     -33.1494      1.00000
     55     -33.1404      1.00000
     56     -33.1323      1.00000
     57     -33.1219      1.00000
     58     -33.1180      1.00000
     59     -33.1151      1.00000
     60     -33.1136      1.00000
     61     -33.1087      1.00000
     62     -33.0976      1.00000
     63     -33.0916      1.00000
     64     -33.0905      1.00000
     65     -33.0847      1.00000
     66     -33.0821      1.00000
     67     -33.0707      1.00000
     68     -33.0703      1.00000
     69     -33.0692      1.00000
     70     -33.0640      1.00000
     71     -33.0632      1.00000
     72     -33.0508      1.00000
     73     -33.0497      1.00000
     74     -33.0482      1.00000
     75     -33.0452      1.00000
     76     -33.0392      1.00000
     77     -33.0384      1.00000
     78     -33.0337      1.00000
     79     -33.0296      1.00000
     80     -33.0273      1.00000
     81     -33.0231      1.00000
     82     -33.0216      1.00000
     83     -33.0144      1.00000
     84     -33.0120      1.00000
     85     -33.0061      1.00000
     86     -32.9990      1.00000
     87     -32.9974      1.00000
     88     -32.9921      1.00000
     89     -32.9908      1.00000
     90     -32.9872      1.00000
     91     -32.9771      1.00000
     92     -32.9701      1.00000
     93     -32.9667      1.00000
     94     -32.9598      1.00000
     95     -32.9567      1.00000
     96     -32.9500      1.00000
     97     -32.9487      1.00000
     98     -32.9431      1.00000
     99     -32.9408      1.00000
    100     -32.9362      1.00000
    101     -32.9306      1.00000
    102     -32.9235      1.00000
    103     -32.9177      1.00000
    104     -32.9142      1.00000
    105     -32.9121      1.00000
    106     -32.9048      1.00000
    107     -32.9036      1.00000
    108     -32.9014      1.00000
    109     -32.8887      1.00000
    110     -32.8864      1.00000
    111     -32.8832      1.00000
    112     -32.8798      1.00000
    113     -32.8774      1.00000
    114     -32.8676      1.00000
    115     -32.8634      1.00000
    116     -32.8588      1.00000
    117     -32.8557      1.00000
    118     -32.8491      1.00000
    119     -32.8445      1.00000
    120     -32.8214      1.00000
    121     -32.7914      1.00000
    122     -32.7699      1.00000
    123     -32.7679      1.00000
    124     -32.7632      1.00000
    125     -32.7159      1.00000
    126     -32.7124      1.00000
    127     -32.6967      1.00000
    128     -32.6940      1.00000
    129     -32.6917      1.00000
    130     -32.6819      1.00000
    131     -32.6776      1.00000
    132     -32.6740      1.00000
    133     -32.6701      1.00000
    134     -32.6618      1.00000
    135     -32.6393      1.00000
    136     -32.6304      1.00000
    137     -32.6163      1.00000
    138     -32.6023      1.00000
    139     -32.5701      1.00000
    140     -32.5642      1.00000
    141     -26.5620      1.00000
    142     -17.1678      1.00000
    143     -16.8083      1.00000
    144     -16.7994      1.00000
    145     -16.7682      1.00000
    146     -16.7023      1.00000
    147     -16.5837      1.00000
    148     -16.5724      1.00000
    149     -16.5228      1.00000
    150     -16.5004      1.00000
    151     -16.4665      1.00000
    152     -16.4273      1.00000
    153     -16.2792      1.00000
    154     -16.2361      1.00000
    155     -16.2205      1.00000
    156     -16.1225      1.00000
    157     -16.0973      1.00000
    158     -16.0494      1.00000
    159     -15.9787      1.00000
    160     -15.9695      1.00000
    161     -15.9604      1.00000
    162     -15.9525      1.00000
    163     -15.9517      1.00000
    164     -15.9453      1.00000
    165     -15.9089      1.00000
    166     -15.9073      1.00000
    167     -15.8978      1.00000
    168     -15.8829      1.00000
    169     -15.8714      1.00000
    170     -15.8645      1.00000
    171     -15.8561      1.00000
    172     -15.8482      1.00000
    173     -15.8417      1.00000
    174     -15.8316      1.00000
    175     -15.8099      1.00000
    176     -15.8063      1.00000
    177     -15.7810      1.00000
    178     -15.7523      1.00000
    179     -15.6989      1.00000
    180     -15.6662      1.00000
    181     -15.6602      1.00000
    182     -15.6477      1.00000
    183     -15.6394      1.00000
    184     -15.6337      1.00000
    185     -15.6301      1.00000
    186     -15.6063      1.00000
    187     -15.5759      1.00000
    188     -15.5607      1.00000
    189     -15.5557      1.00000
    190     -15.5428      1.00000
    191     -15.5312      1.00000
    192     -15.5278      1.00000
    193     -15.5159      1.00000
    194     -15.4991      1.00000
    195     -15.4831      1.00000
    196     -15.4767      1.00000
    197     -15.4649      1.00000
    198     -15.4585      1.00000
    199     -15.4470      1.00000
    200     -15.4378      1.00000
    201     -15.4293      1.00000
    202     -15.4110      1.00000
    203     -15.4011      1.00000
    204     -15.3730      1.00000
    205     -15.3473      1.00000
    206     -15.3351      1.00000
    207     -15.3037      1.00000
    208     -15.1662      1.00000
    209     -15.1065      1.00000
    210     -15.0708      1.00000
    211     -15.0392      1.00000
    212     -13.2937      1.00000
    213      -6.4698      1.00000
    214      -6.1014      1.00000
    215      -4.2905      1.00000
    216      -3.0481      1.00000
    217      -3.0165      1.00000
    218      -3.0124      1.00000
    219      -2.9839      1.00000
    220      -2.9775      1.00000
    221      -2.9677      1.00000
    222      -2.9658      1.00000
    223      -2.9572      1.00000
    224      -2.9236      1.00000
    225      -2.9039      1.00000
    226      -2.9010      1.00000
    227      -2.8879      1.00000
    228      -2.8483      1.00000
    229      -2.8472      1.00000
    230      -2.8423      1.00000
    231      -2.8035      1.00000
    232      -2.7701      1.00000
    233      -2.7481      1.00000
    234      -2.7320      1.00000
    235      -2.6414      1.00000
    236      -2.5110      1.00000
    237      -2.5019      1.00000
    238      -2.4299      1.00000
    239      -2.3733      1.00000
    240      -2.3694      1.00000
    241      -2.3255      1.00000
    242      -2.3182      1.00000
    243      -2.2647      1.00000
    244      -2.1699      1.00000
    245      -2.1475      1.00000
    246      -2.1352      1.00000
    247      -2.0918      1.00000
    248      -1.9841      1.00000
    249      -1.9797      1.00000
    250      -1.9779      1.00000
    251      -1.9341      1.00000
    252      -1.9300      1.00000
    253      -1.9216      1.00000
    254      -1.9109      1.00000
    255      -1.9065      1.00000
    256      -1.9030      1.00000
    257      -1.8872      1.00000
    258      -1.8826      1.00000
    259      -1.8669      1.00000
    260      -1.8591      1.00000
    261      -1.8316      1.00000
    262      -1.8124      1.00000
    263      -1.7822      1.00000
    264      -1.7788      1.00000
    265      -1.7609      1.00000
    266      -1.7442      1.00000
    267      -1.7181      1.00000
    268      -1.7115      1.00000
    269      -1.7004      1.00000
    270      -1.6639      1.00000
    271      -1.6509      1.00000
    272      -1.6397      1.00000
    273      -1.6386      1.00000
    274      -1.6076      1.00000
    275      -1.5947      1.00000
    276      -1.5756      1.00000
    277      -1.5654      1.00000
    278      -1.4589      1.00000
    279      -1.4361      1.00000
    280      -1.4218      1.00000
    281      -1.4097      1.00000
    282      -1.3616      1.00000
    283      -1.3549      1.00000
    284      -1.3195      1.00000
    285      -1.2971      1.00000
    286      -1.2915      1.00000
    287      -1.2615      1.00000
    288      -1.2563      1.00000
    289      -1.2325      1.00000
    290      -1.2254      1.00000
    291      -1.2166      1.00000
    292      -1.2121      1.00000
    293      -1.1849      1.00000
    294      -1.1754      1.00000
    295      -1.1570      1.00000
    296      -1.1485      1.00000
    297      -1.1263      1.00000
    298      -1.1255      1.00000
    299      -1.1083      1.00000
    300      -1.1003      1.00000
    301      -1.0828      1.00000
    302      -1.0786      1.00000
    303      -1.0618      1.00000
    304      -1.0535      1.00000
    305      -1.0379      1.00000
    306      -1.0201      1.00000
    307      -1.0186      1.00000
    308      -0.9951      1.00000
    309      -0.9725      1.00000
    310      -0.9564      1.00000
    311      -0.9530      1.00000
    312      -0.9491      1.00000
    313      -0.9476      1.00000
    314      -0.9128      1.00000
    315      -0.9061      1.00000
    316      -0.8983      1.00000
    317      -0.8403      1.00000
    318      -0.8188      1.00000
    319      -0.7985      1.00000
    320      -0.7552      1.00000
    321      -0.7112      1.00000
    322      -0.7084      1.00000
    323      -0.6298      1.00000
    324      -0.5957      1.00000
    325      -0.5485      1.00000
    326      -0.5231      1.00000
    327      -0.4893      1.00000
    328      -0.3464      1.00000
    329      -0.2855      1.00000
    330      -0.2361      1.00000
    331      -0.2202      1.00000
    332      -0.2019      1.00000
    333      -0.1667      1.00000
    334      -0.1365      1.00000
    335      -0.1242      1.00000
    336      -0.1028      1.00000
    337      -0.1014      1.00000
    338      -0.0872      1.00000
    339      -0.0675      1.00000
    340      -0.0451      1.00000
    341      -0.0405      1.00000
    342      -0.0368      1.00000
    343      -0.0278      1.00000
    344      -0.0176      1.00000
    345       0.0591      1.00000
    346       0.0714      1.00000
    347       0.1170      1.00000
    348       0.1431      1.00000
    349       0.1709      1.00000
    350       0.2881      1.00000
    351       0.3359      1.00000
    352       0.3543      1.00000
    353       0.3805      1.00000
    354       0.4011      1.00000
    355       0.4135      1.00000
    356       0.4443      1.00000
    357       0.4628      1.00000
    358       0.4905      1.00000
    359       0.4916      1.00000
    360       0.5375      1.00000
    361       0.5509      1.00000
    362       0.5600      1.00000
    363       0.5937      1.00000
    364       0.6297      1.00000
    365       0.6475      1.00000
    366       0.6673      1.00000
    367       0.6891      1.00000
    368       0.7171      1.00000
    369       0.7253      1.00000
    370       0.7467      1.00000
    371       0.7808      1.00000
    372       0.8000      1.00000
    373       0.8275      1.00000
    374       0.8446      1.00000
    375       0.9284      1.00000
    376       0.9360      1.00000
    377       0.9852      1.00000
    378       1.0342      1.00000
    379       1.0670      1.00000
    380       1.0781      1.00000
    381       1.0864      1.00000
    382       1.1328      1.00000
    383       1.1611      1.00000
    384       1.1839      1.00000
    385       1.1935      1.00000
    386       1.2208      1.00000
    387       1.2469      1.00000
    388       1.2622      1.00000
    389       1.2974      1.00000
    390       1.2989      1.00000
    391       1.3131      1.00000
    392       1.3231      1.00000
    393       1.3654      1.00000
    394       1.3706      1.00000
    395       1.3719      1.00000
    396       1.3898      1.00000
    397       1.3944      1.00000
    398       1.3990      1.00000
    399       1.4148      1.00000
    400       1.4230      1.00000
    401       1.4386      1.00000
    402       1.4452      1.00000
    403       1.4504      1.00000
    404       1.4851      1.00000
    405       1.5095      1.00000
    406       1.5457      1.00000
    407       1.5622      1.00000
    408       1.5924      1.00000
    409       1.6229      1.00000
    410       1.6470      1.00000
    411       1.6623      1.00000
    412       1.6770      1.00000
    413       1.7788      1.00000
    414       1.8625      1.00000
    415       1.9055      1.00000
    416       1.9416      1.00000
    417       1.9610      1.00000
    418       1.9740      1.00000
    419       1.9826      1.00000
    420       1.9884      1.00000
    421       2.0067      1.00000
    422       2.0252      1.00000
    423       2.0849      1.00000
    424       2.1317      1.00000
    425       2.1382      1.00000
    426       2.1573      1.00000
    427       5.0291      0.00000
    428       6.0207      0.00000
    429       6.3601      0.00000
    430       6.4580      0.00000
    431       6.7502      0.00000
    432       6.8933      0.00000
    433       6.9076      0.00000
    434       6.9255      0.00000
    435       6.9502      0.00000
    436       6.9595      0.00000
    437       6.9668      0.00000
    438       6.9782      0.00000
    439       6.9921      0.00000
    440       7.0583      0.00000
    441       7.0901      0.00000
    442       7.0941      0.00000
    443       7.1004      0.00000
    444       7.1124      0.00000
    445       7.1152      0.00000
    446       7.1320      0.00000
    447       7.1405      0.00000
    448       7.1540      0.00000
    449       7.1564      0.00000
    450       7.1744      0.00000
    451       7.1892      0.00000
    452       7.1993      0.00000
    453       7.2093      0.00000
    454       7.2279      0.00000
    455       7.2617      0.00000
    456       7.2665      0.00000
    457       7.2731      0.00000
    458       7.2770      0.00000
    459       7.2903      0.00000
    460       7.3058      0.00000
    461       7.3252      0.00000
    462       7.3540      0.00000
    463       7.3611      0.00000
    464       7.3899      0.00000
    465       7.3991      0.00000
    466       7.4248      0.00000
    467       7.4330      0.00000
    468       7.4410      0.00000
    469       7.4650      0.00000
    470       7.4701      0.00000
    471       7.4891      0.00000
    472       7.5079      0.00000
    473       7.5111      0.00000
    474       7.5409      0.00000
    475       7.5540      0.00000
    476       7.5624      0.00000
    477       7.5756      0.00000
    478       7.5966      0.00000
    479       7.6067      0.00000
    480       7.6112      0.00000
    481       7.6239      0.00000
    482       7.6283      0.00000
    483       7.6645      0.00000
    484       7.6736      0.00000
    485       7.6909      0.00000
    486       7.7191      0.00000
    487       7.7379      0.00000
    488       7.7638      0.00000
    489       7.7794      0.00000
    490       7.8675      0.00000
    491       7.8748      0.00000
    492       7.8792      0.00000
    493       7.8849      0.00000
    494       7.9107      0.00000
    495       7.9188      0.00000
    496       7.9530      0.00000
    497       7.9621      0.00000
    498       7.9682      0.00000
    499       7.9809      0.00000
    500       7.9939      0.00000
    501       8.0186      0.00000
    502       8.0424      0.00000
    503       8.0555      0.00000
    504       8.1066      0.00000
    505       8.1691      0.00000
    506       8.2440      0.00000
    507       8.2815      0.00000
    508       8.2860      0.00000
    509       8.3009      0.00000
    510       8.3422      0.00000
    511       8.3451      0.00000
    512       8.3800      0.00000
    513       8.3825      0.00000
    514       8.3881      0.00000
    515       8.4076      0.00000
    516       8.4291      0.00000
    517       8.4605      0.00000
    518       8.4738      0.00000
    519       8.4829      0.00000
    520       8.5060      0.00000
    521       8.5758      0.00000
    522       8.5955      0.00000
    523       8.5962      0.00000
    524       8.6532      0.00000
    525       8.6630      0.00000
    526       8.7352      0.00000
    527       8.8296      0.00000
    528       8.8460      0.00000
    529       8.8795      0.00000
    530       8.9005      0.00000
    531       8.9476      0.00000
    532       8.9821      0.00000
    533       9.0108      0.00000
    534       9.0260      0.00000
    535       9.0555      0.00000
    536       9.1120      0.00000
    537       9.1544      0.00000
    538       9.1924      0.00000
    539       9.1953      0.00000
    540       9.2229      0.00000
    541       9.2341      0.00000
    542       9.2636      0.00000
    543       9.2736      0.00000
    544       9.3523      0.00000
    545       9.3637      0.00000
    546       9.5034      0.00000
    547       9.5362      0.00000
    548       9.6923      0.00000
    549       9.7128      0.00000
    550       9.7879      0.00000
    551       9.8245      0.00000
    552       9.8252      0.00000
    553       9.8516      0.00000
    554       9.8890      0.00000
    555       9.9005      0.00000
    556       9.9184      0.00000
    557       9.9393      0.00000
    558       9.9636      0.00000
    559       9.9844      0.00000
    560      10.0127      0.00000
    561      10.0649      0.00000
    562      10.0672      0.00000
    563      10.0966      0.00000
    564      10.1445      0.00000
    565      10.1612      0.00000
    566      10.1978      0.00000
    567      10.2149      0.00000
    568      10.2301      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.837 -19.136   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.136   7.109   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.510  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.159   0.003   0.001   7.547
 -0.028   0.002   7.510  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.014   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.028   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.135   0.022   0.009  -0.000  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.004   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.545   0.001
 -0.000  -0.000  -0.004  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.011
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.135   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.135   1.565  -0.005  -0.001   0.000  -0.117  -0.013   0.003  -0.043   0.515  -0.292   0.009  -0.313   0.028  -0.321   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.212   0.010   0.450  -0.018   0.290  -0.131
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.019  -0.032
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.009   0.312  -0.014  -0.035  -0.007   0.006
 -0.003  -0.043   0.005   0.002   0.020   0.029   0.010   0.045   3.158  -0.066   0.075   0.583   0.181  -1.885   0.039  -0.052
  0.037   0.515  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.066   4.293  -0.611  -0.047  -1.330   0.039  -2.671   0.381
 -0.015  -0.292   0.043   0.017  -0.002   0.212   0.054  -0.009   0.075  -0.611   8.536   0.053   0.520  -0.052   0.377  -5.559
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.583  -0.047   0.053   3.254   0.055  -0.371   0.028  -0.036
 -0.032  -0.313   0.093   0.062  -0.003   0.450   0.301  -0.014   0.181  -1.330   0.520   0.055  10.437  -0.124   0.865  -0.359
  0.003   0.028  -0.005  -0.002  -0.019  -0.018  -0.006  -0.035  -1.885   0.039  -0.052  -0.371  -0.124   1.130  -0.025   0.036
 -0.034  -0.321   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.039  -2.671   0.377   0.028   0.865  -0.025   1.688  -0.248
  0.014   0.192  -0.036  -0.015   0.001  -0.131  -0.032   0.006  -0.052   0.381  -5.559  -0.036  -0.359   0.036  -0.248   3.663
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.373   0.028  -0.036  -2.066  -0.036   0.241  -0.018   0.025
  0.027   0.197  -0.079  -0.055   0.003  -0.285  -0.207   0.009  -0.124   0.862  -0.361  -0.036  -6.918   0.086  -0.579   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.002   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.695  10.244
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.326   1.770  10.348
   10        2.235   6.314   1.673  10.221
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.328   1.649  10.210
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.618  10.161
   23        2.229   6.316   1.616  10.160
   24        2.233   6.327   1.648  10.209
   25        2.229   6.318   1.611  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.215
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.232   6.324   1.623  10.179
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.618   3.345   0.000   4.963
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.123
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.619   3.340   0.000   4.959
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.548   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.552   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.129
   98        1.575   3.549   0.000   5.125
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.294  57.821 725.947



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1164: real time    0.1174
    FORLOC:  cpu time    0.0329: real time    0.0331
    FORHF :  cpu time  115.5946: real time  116.5257
    FORNL :  cpu time    0.7804: real time    0.7871
    STRESS:  cpu time    2.4438: real time    2.4663
    FORCOR:  cpu time    0.3488: real time    3.9635
    FORHAR:  cpu time    0.0439: real time    0.0441
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.32590-21474.79680-14969.40642   210.36647   311.05907   297.47549
  Hartree  7278.94171  7283.05686 11518.09996    88.43756   193.01854   186.33678
  E(xc)   -3311.05643 -3311.05318 -3309.94425     0.37560     0.23030     0.21181
  Local     -83.00888   -90.86445-10778.02838  -275.46504  -495.89700  -476.09577
  n-local -1039.60327 -1039.43571 -1036.44404    -2.50858    -2.43635    -2.36133
  augment  2306.33653  2306.24346  2302.12367    -1.30930     0.25962     0.24265
  Kinetic 15836.69361 15836.06957 15789.70951   -19.30818    -4.22247    -3.81655
  Fock    -2681.58559 -2681.40072 -2681.34206    -0.65746    -1.02382    -0.98366
  -------------------------------------------------------------------------------------
  Total      -2.36502    -2.93774     4.01123    -0.06893     0.98789     1.00943
  in kB      -3.08608    -3.83342     5.23421    -0.08994     1.28909     1.31720
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.119E+02 0.892E+02 -.473E+01   0.119E+02 -.900E+02 0.499E+01   0.895E-01 -.266E+01 -.554E+00   -.134E-02 -.123E-02 -.329E-02
   0.146E+02 -.193E+03 0.158E+02   -.148E+02 0.190E+03 -.172E+02   -.537E-01 -.208E+01 -.158E+01   -.247E-02 -.702E-02 -.248E-02
   0.192E+03 -.155E+02 -.181E+02   -.189E+03 0.157E+02 0.197E+02   0.205E+01 0.418E-01 0.157E+01   -.470E-02 0.875E-02 -.346E-02
   0.311E+02 0.531E+02 0.232E+01   -.312E+02 -.530E+02 -.229E+01   0.184E-01 -.265E-01 0.117E+00   -.285E-02 -.235E-02 -.535E-03
   0.446E+02 -.453E+02 -.468E+00   -.443E+02 0.451E+02 0.450E+00   0.321E+00 -.299E+00 0.213E-01   -.268E-03 -.421E-02 -.387E-02
   -.900E+02 0.956E+01 0.156E+01   0.908E+02 -.958E+01 -.195E+01   0.261E+01 -.538E-01 0.484E+00   -.841E-03 0.576E-02 -.877E-03
   -.171E+02 0.154E+02 0.150E+01   0.174E+02 -.157E+02 -.150E+01   0.321E+00 -.277E+00 0.449E-01   0.543E-02 0.226E-02 -.652E-03
   -.528E+02 -.305E+02 -.166E+01   0.528E+02 0.306E+02 0.165E+01   0.301E-01 0.217E-01 -.686E-01   0.248E-02 -.733E-02 -.234E-02
   0.151E+02 0.973E+01 -.295E+03   -.156E+02 -.899E+01 0.293E+03   -.350E+00 0.154E+01 -.157E+01   -.173E-02 0.110E-02 -.337E-02
   -.158E+01 0.786E+02 -.150E+03   0.144E+01 -.806E+02 0.151E+03   -.104E+00 -.169E+01 0.117E+01   -.292E-02 0.103E-01 -.496E-02
   -.196E+01 -.104E+03 -.418E+02   0.171E+01 0.101E+03 0.408E+02   -.237E+00 -.233E+01 -.142E+00   -.116E-02 -.666E-02 -.314E-02
   0.459E+02 -.308E+02 -.450E+02   -.458E+02 0.307E+02 0.453E+02   -.146E+00 0.579E-02 0.137E+00   -.375E-03 0.220E-02 -.312E-02
   0.437E+02 0.292E+02 -.624E+02   -.438E+02 -.293E+02 0.621E+02   -.150E-01 -.160E+00 -.356E+00   -.481E-02 0.445E-02 -.232E-02
   0.240E+02 0.473E+01 -.187E+02   -.239E+02 -.475E+01 0.186E+02   0.685E-01 -.925E-01 -.149E-01   0.380E-02 -.445E-02 -.881E-03
   -.473E+02 -.212E+02 -.302E+02   0.473E+02 0.212E+02 0.307E+02   -.369E-01 -.206E-03 0.346E+00   0.227E-03 -.136E-03 -.382E-02
   -.212E+02 0.210E+02 -.325E+02   0.214E+02 -.211E+02 0.324E+02   0.775E-01 -.138E+00 -.118E+00   0.251E-02 0.680E-02 -.287E-02
   -.244E+02 0.118E-02 -.115E+02   0.244E+02 0.436E-02 0.116E+02   -.789E-01 -.109E+00 0.105E+00   0.827E-02 -.398E-02 -.196E-02
   0.298E+02 -.316E+02 0.352E+00   -.290E+02 0.308E+02 -.394E+00   0.612E+00 -.615E+00 -.393E-01   -.393E-02 0.325E-02 0.183E-02
   -.772E+00 0.193E+02 0.617E+01   0.230E+00 -.184E+02 -.576E+01   -.936E+00 0.586E+00 0.292E+00   -.597E-02 0.476E-02 0.268E-02
   0.232E+02 -.410E+01 -.436E+01   -.231E+02 0.404E+01 0.434E+01   0.653E-01 -.108E+00 0.109E+00   -.414E-02 -.578E-02 0.107E-02
   0.714E+01 -.232E+02 0.407E+01   -.711E+01 0.232E+02 -.406E+01   0.147E+00 -.549E-01 -.163E+00   -.879E-03 0.136E-02 0.382E-02
   0.354E+01 0.231E+02 0.170E+02   -.368E+01 -.229E+02 -.168E+02   -.115E+00 0.199E+00 0.145E+00   0.283E-02 0.672E-02 0.943E-03
   0.157E+01 -.135E+00 0.743E+00   -.149E+01 0.520E-01 -.725E+00   0.868E-01 -.141E-01 0.271E-01   0.480E-02 -.687E-02 0.151E-02
   -.186E+02 -.318E+00 -.454E+01   0.177E+02 0.883E+00 0.412E+01   -.665E+00 0.822E+00 -.255E+00   0.931E-03 0.611E-03 0.325E-02
   -.309E+01 0.367E+01 0.397E-01   0.332E+01 -.393E+01 -.339E-01   0.134E+00 -.198E+00 0.116E-02   -.954E-03 0.102E-01 0.385E-02
   -.231E+02 -.149E+01 -.175E+02   0.229E+02 0.161E+01 0.173E+02   -.185E+00 0.585E-01 -.163E+00   0.846E-03 -.827E-02 0.331E-02
   -.106E+02 -.145E+02 0.295E+03   0.982E+01 0.149E+02 -.292E+03   -.147E+01 0.328E+00 0.147E+01   -.746E-03 0.723E-02 0.534E-02
   0.208E+02 0.488E+02 0.319E+02   -.208E+02 -.487E+02 -.323E+02   0.423E-01 0.135E-01 -.346E+00   -.266E-02 -.264E-02 0.391E-03
   0.292E+02 -.471E+02 0.460E+02   -.292E+02 0.471E+02 -.462E+02   -.207E-01 0.714E-01 -.148E+00   -.114E-02 -.617E-02 0.478E-02
   0.109E+03 0.133E+01 0.415E+02   -.106E+03 -.111E+01 -.405E+02   0.247E+01 0.237E+00 0.929E-01   -.222E-02 0.656E-02 0.478E-02
   0.976E+00 0.252E+02 0.108E+02   -.986E+00 -.252E+02 -.108E+02   0.159E+00 0.621E-01 -.139E+00   0.198E-02 -.225E-02 0.234E-02
   -.430E+01 -.249E+02 0.182E+02   0.432E+01 0.248E+02 -.182E+02   0.627E-01 -.118E+00 -.503E-02   0.328E-02 -.849E-02 0.157E-02
   -.826E+02 0.178E+01 0.148E+03   0.845E+02 -.167E+01 -.150E+03   0.169E+01 0.823E-01 -.120E+01   -.192E-02 0.654E-02 0.786E-02
   -.220E+02 0.209E+02 0.331E+02   0.222E+02 -.211E+02 -.330E+02   0.269E+00 -.173E+00 0.869E-01   0.853E-03 -.195E-02 0.240E-02
   -.296E+02 -.400E+02 0.629E+02   0.297E+02 0.402E+02 -.626E+02   0.160E+00 0.945E-01 0.380E+00   0.285E-02 -.109E-01 0.268E-02
   0.915E+01 0.788E+01 -.134E+03   -.943E+01 -.695E+01 0.138E+03   0.250E+00 -.792E+00 -.347E+01   -.245E-02 0.635E-02 -.101E-01
   0.721E+00 0.931E+02 0.768E+02   -.799E+00 -.102E+03 -.839E+02   0.654E-01 0.789E+01 0.619E+01   -.313E-02 -.315E-02 -.454E-02
   0.922E+01 -.382E+02 0.675E+02   -.925E+01 0.359E+02 -.758E+02   0.342E-01 0.203E+01 0.724E+01   -.189E-02 -.313E-02 -.135E-02
   0.507E+02 -.414E+01 0.628E+02   -.518E+02 0.413E+01 -.703E+02   0.101E+01 -.825E-02 0.654E+01   -.324E-02 0.391E-02 -.325E-02
   0.108E+02 0.183E+02 0.854E+02   -.104E+02 -.189E+02 -.926E+02   -.313E+00 0.512E+00 0.626E+01   -.628E-03 -.952E-03 -.205E-02
   0.776E+01 -.103E+02 0.884E+02   -.686E+01 0.101E+02 -.958E+02   -.784E+00 0.144E+00 0.644E+01   0.139E-02 -.214E-02 -.233E-03
   -.325E+02 0.455E+01 0.724E+02   0.326E+02 -.461E+01 -.794E+02   -.931E-01 0.431E-01 0.603E+01   0.148E-02 0.282E-02 -.268E-02
   -.112E+02 0.144E+02 0.939E+02   0.113E+02 -.151E+02 -.101E+03   -.771E-01 0.581E+00 0.644E+01   0.562E-02 0.879E-03 0.669E-03
   -.156E+02 -.122E+02 0.925E+02   0.152E+02 0.121E+02 -.100E+03   0.296E+00 0.101E+00 0.665E+01   0.507E-02 -.111E-02 -.441E-03
   0.181E+03 0.789E+02 -.877E+01   -.221E+03 -.116E+03 0.406E+01   0.349E+02 0.319E+02 0.411E+01   0.359E-02 -.277E-02 -.749E-02
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   0.561E+01 0.658E+01 -.742E+02   -.543E+01 -.601E+01 0.791E+02   -.164E+00 -.491E+00 -.426E+01   -.198E-02 -.114E-02 -.118E-03
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   -.505E+01 -.586E+01 0.733E+02   0.434E+01 0.572E+01 -.781E+02   0.612E+00 0.123E+00 0.417E+01   -.180E-02 0.185E-02 0.208E-02
   -.879E+01 0.680E+01 0.102E+03   0.901E+01 -.697E+01 -.110E+03   -.177E+00 0.152E+00 0.654E+01   -.222E-02 0.336E-02 -.399E-03
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 -----------------------------------------------------------------------------------------------
   0.275E+02 -.279E+02 -.753E+00   0.192E-12 -.371E-12 0.739E-12   -.109E+02 0.113E+02 0.181E+00   -.118E-01 -.671E-02 0.138E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02270      5.49340      2.37710         0.011790     -0.020281     -0.004933
      0.01295      9.19800      2.42671        -0.000837      0.003458      0.003602
      4.03441      1.89775      2.34716        -0.006783     -0.019381      0.004867
      3.78925      5.65513      2.39333         0.012633      0.003159     -0.000993
      3.79938      9.43298      2.38920         0.008544      0.009778      0.009136
      7.73308      1.89409      2.39764         0.013738     -0.004992      0.016569
      7.58620      5.65170      2.39161        -0.016655     -0.008546     -0.014897
      7.57823      9.44768      2.38638         0.000396      0.003610      0.023188
     11.27703      0.04088      9.31526        -0.006221     -0.015736     -0.008695
     11.29501      3.59929      0.06529         0.001846     -0.014803      0.026285
     -0.01046      7.46647     -0.01294         0.011993      0.019543     -0.007461
      3.77609      0.00085     -0.00679        -0.000230     -0.012081      0.005716
      3.76786      3.77777      9.55864        -0.003394     -0.003743     -0.008750
      3.79302      7.55207      0.00365        -0.025971     -0.005371     -0.000033
      7.52946      0.00857      0.00235         0.022970      0.002536      0.005233
      7.55708      3.77253     -0.00865         0.004187      0.006038      0.002341
      7.55723      7.55302      0.01010        -0.005166     -0.012535     -0.002347
      1.95775     11.26349      7.17828        -0.003996      0.017059     -0.015233
      1.83412      3.87692      7.25380         0.013115      0.021470     -0.010359
      1.90108      7.56398      7.21364         0.001187     -0.013631     -0.008017
      5.65925      0.00878      7.14248        -0.009856      0.009457     -0.019152
      5.64985      3.80117      7.18815        -0.018959     -0.020471      0.007431
      5.68015      7.55368      7.17874        -0.024108      0.020715      0.002791
      9.34282      0.06210      7.10450         0.004919     -0.009097     -0.010060
      9.43605      3.78026      7.17830         0.009601     -0.009267      0.000507
      9.43085      7.56873      7.16478         0.001082      0.024178      0.010069
      1.86796      1.94472      5.04011         0.005627     -0.005541      0.008885
      1.90777      5.69096      4.77754         0.006294      0.009844      0.006165
      1.90995      9.44428      4.78348        -0.008733      0.006354      0.002678
      5.77318      1.91777      4.79159         0.000411     -0.002818     -0.000354
      5.68541      5.67308      4.76821        -0.022913     -0.006391     -0.015845
      5.68024      9.43617      4.77285        -0.004274      0.008881     -0.005320
      9.63617      1.92459      4.70872        -0.002736     -0.015275     -0.026851
      9.46951      5.65973      4.78682         0.009990      0.003733     -0.012236
      9.45751      9.45667      4.79853        -0.015637      0.035107     -0.004365
     11.28862      1.79871      0.09592        -0.001086      0.031497      0.014020
     -0.00702      5.71024      0.35992        -0.004244     -0.029076     -0.006088
     -0.01053      9.65151      0.64215         0.007362      0.014019      0.006716
      3.79128      1.89027      0.36631         0.002185     -0.015278     -0.002101
      3.79320      5.67453      0.41576        -0.012343     -0.008769      0.007989
      3.82436      9.44329      0.41836        -0.001622      0.004843     -0.012380
      7.59850      1.89190      0.40557        -0.000289     -0.006082     -0.009884
      7.56672      5.67555      0.41107        -0.008700     -0.006053      0.003760
      7.53398      9.44409      0.41223        -0.014530     -0.000200     -0.001105
      0.51488      0.53568      2.29611         0.050663      0.054449      0.022376
      0.06286      3.78555      1.90240         0.001753      0.008111     -0.014120
      0.01321      7.49691      2.00263         0.003541     -0.006476      0.007555
      3.74572      0.02336      1.96560        -0.002171     -0.000740     -0.006477
      3.72945      3.76001      1.97454         0.006303      0.011258      0.014338
      3.76631      7.55985      1.98787        -0.001633     -0.009631      0.005690
      7.56234      0.00611      1.96400        -0.001787     -0.024215     -0.005191
      7.58048      3.78086      1.97979         0.003173      0.010169     -0.006097
      7.58371      7.56187      1.98923        -0.005882      0.000370     -0.001859
      0.11395      1.93151      4.66033         0.008456      0.006426     -0.000422
      0.02274      5.62488      4.37563        -0.013908     -0.001057     -0.011136
      0.02147      9.43231      4.41115        -0.008404     -0.005913     -0.012755
      3.56410      1.91285      4.12450        -0.012300      0.006041     -0.006286
      3.78951      5.69408      4.36657         0.018144      0.007322      0.002893
      3.78815      9.40385      4.36039         0.007655      0.003404     -0.002569
      7.52456      1.91544      4.42612         0.013624      0.003897     -0.007455
      7.55902      5.65704      4.36723         0.010383      0.008470      0.009729
      7.55851      9.43696      4.36249        -0.001142      0.005768     -0.010534
      1.35745      1.38269      2.44464        -0.047484     -0.059406      0.004282
      1.90838      5.66334      2.81385        -0.015424     -0.003767     -0.001065
      1.88686      9.48542      2.81094        -0.002711     -0.001478     -0.002216
      5.73434      1.89497      2.78187         0.023247     -0.001890     -0.005804
      5.67223      5.65423      2.79034         0.000911     -0.004451      0.003827
      5.67245      9.46732      2.79040         0.002083     -0.002217     -0.004050
      9.44056      1.84208      2.87315        -0.005549      0.003452      0.007315
      9.45337      5.64349      2.79935         0.014256      0.004799      0.007241
      9.47182      9.51003      2.80223         0.009314     -0.014127     -0.015208
      1.94827     -0.00722      5.23076         0.012533     -0.004143     -0.001303
      1.95162      3.83103      5.26698         0.005839     -0.003004     -0.014627
      1.89609      7.55879      5.21246        -0.006024     -0.011372     -0.006007
      5.60451      0.01659      5.17135         0.006945     -0.007974     -0.009199
      5.59918      3.78304      5.18265         0.008798      0.029397     -0.005135
      5.67486      7.55490      5.19192        -0.005475     -0.006546     -0.005534
      9.43799      0.02306      5.16652         0.005689     -0.007147      0.008375
      9.43717      3.78649      5.19452         0.002075      0.019114      0.006628
      9.45541      7.55509      5.18184        -0.004969     -0.013072      0.007349
      1.95102      1.90263      6.86956        -0.001258     -0.020711     -0.007817
      1.88541      5.70854      6.81238        -0.007203     -0.005713     -0.003379
      1.92418      9.42449      6.78209         0.003857      0.013533      0.001129
      5.64352      1.90415      6.74451         0.007645     -0.007502      0.015932
      5.69068      5.67100      6.75809        -0.009360      0.002448     -0.002448
      5.68472      9.43942      6.74972         0.001613      0.005976      0.002438
      9.43128      1.90078      6.79964         0.002599      0.018661     -0.002691
      9.44004      5.68152      6.76072         0.004600     -0.001895      0.009033
      9.40422      9.44192      6.73950        -0.003434     -0.006126      0.009851
      1.90903     -0.04285      9.12985         0.004734      0.000893      0.002812
      1.87982      3.79434      9.18865        -0.005689     -0.005386      0.020848
      1.89271      7.62561      9.18570        -0.004333     -0.004041      0.005324
      5.66629      0.01994      9.14350        -0.002676     -0.007558      0.003738
      5.66857      3.77928      9.17376         0.000040      0.005409      0.003415
      5.67536      7.56211      9.16162         0.007073     -0.002469      0.028782
      9.39131     11.27857      9.09094         0.006790     -0.003796      0.011782
      9.43291      3.79698      9.16107         0.017738     -0.002958     -0.006518
      9.44591      7.62834      9.17429        -0.022539     -0.005811     -0.004372
      0.00047     11.26634      7.48966         0.000043      0.015948     -0.003404
     -0.00081      3.79834      7.55499        -0.021028      0.000460      0.011643
      0.00388      7.57634      7.61293        -0.020409      0.003636     -0.011440
      3.79726     11.29748      7.57493         0.017235      0.006439      0.002880
      3.78237      3.82308      7.61623         0.013241      0.003516      0.001059
      3.79075      7.54112      7.60590        -0.005539      0.006525      0.000784
      7.51549      0.02231      7.54367        -0.007166     -0.001017     -0.003590
      7.53987      3.78119      7.59427         0.013117      0.006429     -0.001637
      7.56000      7.54137      7.59842        -0.000796      0.001428      0.002809
 -----------------------------------------------------------------------------------
    total drift:                               -0.053926     -0.043317     -0.139934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28231609 eV

  energy  without entropy=    -1176.28231609  energy(sigma->0) =    -1176.28231609
 
 d Force = 0.4923435E-03[-0.201E-03, 0.119E-02]  d Energy = 0.4658268E-03 0.265E-04
 d Force = 0.1640343E+01[ 0.163E+01, 0.165E+01]  d Ewald  = 0.1640344E+01-0.629E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7303: real time    2.8062


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0377: real time    1.7058
    FEWALD:  cpu time    0.0045: real time    0.0045

 real space projection operators:
  total allocation   :      26264.31 KBytes
  max/ min on nodes  :       2203.17       2179.91

    ORTHCH:  cpu time    0.3378: real time    0.3385
     LOOP+:  cpu time  494.0557: real time  505.5066


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.6722
    SETDIJ:  cpu time    2.4582: real time    2.4619
     EDDAV:  cpu time   57.5758: real time   58.1061
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1250
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   60.4803: real time   61.3680

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2534938E-02  (-0.1335894E-01)
 number of electron     851.9999980 magnetization      -0.0000000
 augmentation part      163.9822984 magnetization       0.0002992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.62184988
  -Hartree energ DENC   =    -26079.40099522
  -exchange      EXHF   =      2658.01369750
  -V(xc)+E(xc)   XCENC  =      3214.41437243
  PAW double counting   =    104465.72915202  -103505.31376762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.91751418
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27978208 eV

  energy without entropy =    -1176.27978208  energy(sigma->0) =    -1176.27978208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3232: real time    0.3263
    SETDIJ:  cpu time    2.4255: real time    2.4345
     EDDAV:  cpu time   58.9986: real time   59.3726
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1203: real time    0.1204
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8699: real time   62.2561

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.2702734E-02  (-0.1410495E-02)
 number of electron     851.9999980 magnetization      -0.0000000
 augmentation part      163.9824205 magnetization       0.0002844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.62184988
  -Hartree energ DENC   =    -26079.43690583
  -exchange      EXHF   =      2658.02199476
  -V(xc)+E(xc)   XCENC  =      3214.41627771
  PAW double counting   =    104466.00117483  -103505.58692877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89337051
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28248482 eV

  energy without entropy =    -1176.28248482  energy(sigma->0) =    -1176.28248482
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3205
    SETDIJ:  cpu time    2.4388: real time    2.4399
     EDDAV:  cpu time   58.6058: real time   59.0934
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1208
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4876: real time   61.9768

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.2002502E-03  (-0.1325982E-03)
 number of electron     851.9999979 magnetization      -0.0000000
 augmentation part      163.9823246 magnetization       0.0002781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.62184988
  -Hartree energ DENC   =    -26079.44700588
  -exchange      EXHF   =      2658.02352671
  -V(xc)+E(xc)   XCENC  =      3214.41786072
  PAW double counting   =    104465.95662243  -103505.54500946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88395258
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28268507 eV

  energy without entropy =    -1176.28268507  energy(sigma->0) =    -1176.28268507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3217: real time    0.3223
    SETDIJ:  cpu time    2.4427: real time    2.4437
     EDDAV:  cpu time   58.3922: real time   59.5730
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.1574: real time   62.3399

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.6910443E-05  (-0.7142863E-05)
 number of electron     851.9999979 magnetization      -0.0000000
 augmentation part      163.9823246 magnetization       0.0002781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.62184988
  -Hartree energ DENC   =    -26079.44642333
  -exchange      EXHF   =      2658.02122979
  -V(xc)+E(xc)   XCENC  =      3214.41822103
  PAW double counting   =    104465.94625080  -103505.53523264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88199679
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28267815 eV

  energy without entropy =    -1176.28267815  energy(sigma->0) =    -1176.28267815
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0909       2 -72.0767       3 -72.0734       4 -72.4816       5 -72.5165
       6 -72.0917       7 -72.4331       8 -72.4832       9 -72.0326      10 -72.0526
      11 -72.4178      12 -72.4942      13 -72.4311      14 -72.4973      15 -72.4559
      16 -72.4080      17 -72.4572      18 -72.4637      19 -72.3527      20 -72.4668
      21 -72.4726      22 -72.4673      23 -72.5167      24 -72.3605      25 -72.3771
      26 -72.4703      27 -72.0223      28 -72.4525      29 -72.4903      30 -72.3999
      31 -72.4557      32 -72.4985      33 -72.0458      34 -72.4071      35 -72.4269
      36 -63.8582      37 -64.1018      38 -64.1398      39 -64.1390      40 -64.1620
      41 -64.1793      42 -64.0815      43 -64.1053      44 -64.1160      45 -68.9216
      46 -63.8920      47 -64.6579      48 -64.1950      49 -64.1520      50 -64.1734
      51 -64.1367      52 -64.0900      53 -64.1182      54 -63.8686      55 -64.0822
      56 -64.1401      57 -64.1390      58 -64.1149      59 -64.1836      60 -64.1159
      61 -64.1082      62 -64.1584      63 -68.9216      64 -64.1338      65 -64.1970
      66 -64.6716      67 -64.1160      68 -64.1793      69 -63.8880      70 -64.0963
      71 -64.1504      72 -64.1941      73 -64.1458      74 -64.1300      75 -64.1715
      76 -64.1483      77 -64.1585      78 -64.1106      79 -64.0264      80 -64.0820
      81 -64.4192      82 -64.2379      83 -64.3185      84 -64.1971      85 -64.1707
      86 -64.1871      87 -63.9778      88 -64.0650      89 -64.0955      90 -64.1979
      91 -64.1129      92 -64.1730      93 -64.1318      94 -64.0916      95 -64.1579
      96 -64.1497      97 -64.0247      98 -64.1438      99 -64.4272     100 -63.9820
     101 -64.2002     102 -64.3213     103 -64.0918     104 -64.1814     105 -64.2548
     106 -64.0658     107 -64.1709
 
 
 
 E-fermi :   2.3979     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3979250328

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4893      1.00000
      2     -58.4792      1.00000
      3     -58.4655      1.00000
      4     -58.4647      1.00000
      5     -58.4589      1.00000
      6     -58.4559      1.00000
      7     -58.4457      1.00000
      8     -58.4440      1.00000
      9     -58.4426      1.00000
     10     -58.4382      1.00000
     11     -58.4354      1.00000
     12     -58.4322      1.00000
     13     -58.4315      1.00000
     14     -58.4166      1.00000
     15     -58.4146      1.00000
     16     -58.4129      1.00000
     17     -58.4103      1.00000
     18     -58.3971      1.00000
     19     -58.3942      1.00000
     20     -58.3930      1.00000
     21     -58.3905      1.00000
     22     -58.3841      1.00000
     23     -58.3672      1.00000
     24     -58.3661      1.00000
     25     -58.3371      1.00000
     26     -58.3311      1.00000
     27     -58.3292      1.00000
     28     -58.1267      1.00000
     29     -58.1233      1.00000
     30     -58.0912      1.00000
     31     -58.0907      1.00000
     32     -58.0699      1.00000
     33     -58.0614      1.00000
     34     -58.0332      1.00000
     35     -58.0298      1.00000
     36     -33.3124      1.00000
     37     -33.2900      1.00000
     38     -33.2779      1.00000
     39     -33.2610      1.00000
     40     -33.2572      1.00000
     41     -33.2549      1.00000
     42     -33.2337      1.00000
     43     -33.2289      1.00000
     44     -33.2095      1.00000
     45     -33.2085      1.00000
     46     -33.2049      1.00000
     47     -33.2032      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1840      1.00000
     51     -33.1705      1.00000
     52     -33.1638      1.00000
     53     -33.1595      1.00000
     54     -33.1494      1.00000
     55     -33.1400      1.00000
     56     -33.1327      1.00000
     57     -33.1219      1.00000
     58     -33.1180      1.00000
     59     -33.1151      1.00000
     60     -33.1133      1.00000
     61     -33.1085      1.00000
     62     -33.0976      1.00000
     63     -33.0916      1.00000
     64     -33.0904      1.00000
     65     -33.0850      1.00000
     66     -33.0820      1.00000
     67     -33.0704      1.00000
     68     -33.0702      1.00000
     69     -33.0693      1.00000
     70     -33.0640      1.00000
     71     -33.0633      1.00000
     72     -33.0508      1.00000
     73     -33.0501      1.00000
     74     -33.0484      1.00000
     75     -33.0452      1.00000
     76     -33.0389      1.00000
     77     -33.0385      1.00000
     78     -33.0337      1.00000
     79     -33.0296      1.00000
     80     -33.0271      1.00000
     81     -33.0230      1.00000
     82     -33.0220      1.00000
     83     -33.0142      1.00000
     84     -33.0115      1.00000
     85     -33.0064      1.00000
     86     -32.9989      1.00000
     87     -32.9973      1.00000
     88     -32.9922      1.00000
     89     -32.9912      1.00000
     90     -32.9870      1.00000
     91     -32.9776      1.00000
     92     -32.9703      1.00000
     93     -32.9666      1.00000
     94     -32.9597      1.00000
     95     -32.9567      1.00000
     96     -32.9492      1.00000
     97     -32.9486      1.00000
     98     -32.9429      1.00000
     99     -32.9410      1.00000
    100     -32.9360      1.00000
    101     -32.9304      1.00000
    102     -32.9230      1.00000
    103     -32.9178      1.00000
    104     -32.9144      1.00000
    105     -32.9121      1.00000
    106     -32.9046      1.00000
    107     -32.9036      1.00000
    108     -32.9008      1.00000
    109     -32.8884      1.00000
    110     -32.8865      1.00000
    111     -32.8835      1.00000
    112     -32.8797      1.00000
    113     -32.8775      1.00000
    114     -32.8676      1.00000
    115     -32.8626      1.00000
    116     -32.8581      1.00000
    117     -32.8562      1.00000
    118     -32.8491      1.00000
    119     -32.8447      1.00000
    120     -32.8199      1.00000
    121     -32.7918      1.00000
    122     -32.7709      1.00000
    123     -32.7688      1.00000
    124     -32.7648      1.00000
    125     -32.7156      1.00000
    126     -32.7131      1.00000
    127     -32.6953      1.00000
    128     -32.6937      1.00000
    129     -32.6920      1.00000
    130     -32.6823      1.00000
    131     -32.6778      1.00000
    132     -32.6741      1.00000
    133     -32.6705      1.00000
    134     -32.6633      1.00000
    135     -32.6385      1.00000
    136     -32.6316      1.00000
    137     -32.6157      1.00000
    138     -32.6021      1.00000
    139     -32.5692      1.00000
    140     -32.5638      1.00000
    141     -26.6037      1.00000
    142     -17.1677      1.00000
    143     -16.8083      1.00000
    144     -16.7991      1.00000
    145     -16.7682      1.00000
    146     -16.7022      1.00000
    147     -16.5838      1.00000
    148     -16.5724      1.00000
    149     -16.5223      1.00000
    150     -16.5000      1.00000
    151     -16.4660      1.00000
    152     -16.4271      1.00000
    153     -16.2791      1.00000
    154     -16.2361      1.00000
    155     -16.2201      1.00000
    156     -16.1227      1.00000
    157     -16.0975      1.00000
    158     -16.0492      1.00000
    159     -15.9787      1.00000
    160     -15.9698      1.00000
    161     -15.9607      1.00000
    162     -15.9531      1.00000
    163     -15.9512      1.00000
    164     -15.9453      1.00000
    165     -15.9088      1.00000
    166     -15.9073      1.00000
    167     -15.8975      1.00000
    168     -15.8828      1.00000
    169     -15.8714      1.00000
    170     -15.8643      1.00000
    171     -15.8564      1.00000
    172     -15.8482      1.00000
    173     -15.8417      1.00000
    174     -15.8316      1.00000
    175     -15.8094      1.00000
    176     -15.8063      1.00000
    177     -15.7804      1.00000
    178     -15.7524      1.00000
    179     -15.6989      1.00000
    180     -15.6661      1.00000
    181     -15.6603      1.00000
    182     -15.6474      1.00000
    183     -15.6396      1.00000
    184     -15.6335      1.00000
    185     -15.6301      1.00000
    186     -15.6058      1.00000
    187     -15.5758      1.00000
    188     -15.5612      1.00000
    189     -15.5558      1.00000
    190     -15.5427      1.00000
    191     -15.5308      1.00000
    192     -15.5282      1.00000
    193     -15.5161      1.00000
    194     -15.4990      1.00000
    195     -15.4830      1.00000
    196     -15.4765      1.00000
    197     -15.4643      1.00000
    198     -15.4584      1.00000
    199     -15.4470      1.00000
    200     -15.4379      1.00000
    201     -15.4289      1.00000
    202     -15.4111      1.00000
    203     -15.4014      1.00000
    204     -15.3724      1.00000
    205     -15.3472      1.00000
    206     -15.3346      1.00000
    207     -15.3032      1.00000
    208     -15.1663      1.00000
    209     -15.1049      1.00000
    210     -15.0728      1.00000
    211     -15.0399      1.00000
    212     -13.2800      1.00000
    213      -6.4774      1.00000
    214      -6.1069      1.00000
    215      -4.3193      1.00000
    216      -3.0478      1.00000
    217      -3.0161      1.00000
    218      -3.0129      1.00000
    219      -2.9840      1.00000
    220      -2.9775      1.00000
    221      -2.9679      1.00000
    222      -2.9657      1.00000
    223      -2.9574      1.00000
    224      -2.9233      1.00000
    225      -2.9032      1.00000
    226      -2.9005      1.00000
    227      -2.8871      1.00000
    228      -2.8481      1.00000
    229      -2.8470      1.00000
    230      -2.8421      1.00000
    231      -2.8033      1.00000
    232      -2.7699      1.00000
    233      -2.7478      1.00000
    234      -2.7318      1.00000
    235      -2.6413      1.00000
    236      -2.5103      1.00000
    237      -2.5017      1.00000
    238      -2.4298      1.00000
    239      -2.3727      1.00000
    240      -2.3697      1.00000
    241      -2.3252      1.00000
    242      -2.3181      1.00000
    243      -2.2647      1.00000
    244      -2.1695      1.00000
    245      -2.1477      1.00000
    246      -2.1351      1.00000
    247      -2.0916      1.00000
    248      -1.9840      1.00000
    249      -1.9808      1.00000
    250      -1.9770      1.00000
    251      -1.9335      1.00000
    252      -1.9298      1.00000
    253      -1.9210      1.00000
    254      -1.9115      1.00000
    255      -1.9062      1.00000
    256      -1.9033      1.00000
    257      -1.8868      1.00000
    258      -1.8823      1.00000
    259      -1.8663      1.00000
    260      -1.8584      1.00000
    261      -1.8316      1.00000
    262      -1.8122      1.00000
    263      -1.7811      1.00000
    264      -1.7792      1.00000
    265      -1.7606      1.00000
    266      -1.7440      1.00000
    267      -1.7185      1.00000
    268      -1.7112      1.00000
    269      -1.7003      1.00000
    270      -1.6636      1.00000
    271      -1.6514      1.00000
    272      -1.6404      1.00000
    273      -1.6391      1.00000
    274      -1.6076      1.00000
    275      -1.5946      1.00000
    276      -1.5758      1.00000
    277      -1.5647      1.00000
    278      -1.4587      1.00000
    279      -1.4372      1.00000
    280      -1.4217      1.00000
    281      -1.4110      1.00000
    282      -1.3616      1.00000
    283      -1.3542      1.00000
    284      -1.3194      1.00000
    285      -1.2968      1.00000
    286      -1.2914      1.00000
    287      -1.2613      1.00000
    288      -1.2563      1.00000
    289      -1.2324      1.00000
    290      -1.2251      1.00000
    291      -1.2174      1.00000
    292      -1.2112      1.00000
    293      -1.1851      1.00000
    294      -1.1755      1.00000
    295      -1.1574      1.00000
    296      -1.1489      1.00000
    297      -1.1276      1.00000
    298      -1.1235      1.00000
    299      -1.1082      1.00000
    300      -1.0998      1.00000
    301      -1.0831      1.00000
    302      -1.0787      1.00000
    303      -1.0625      1.00000
    304      -1.0532      1.00000
    305      -1.0375      1.00000
    306      -1.0226      1.00000
    307      -1.0159      1.00000
    308      -0.9946      1.00000
    309      -0.9726      1.00000
    310      -0.9559      1.00000
    311      -0.9514      1.00000
    312      -0.9492      1.00000
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    566      10.1980      0.00000
    567      10.2146      0.00000
    568      10.2286      0.00000
 Fermi energy:         2.3979250328

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4894      1.00000
      2     -58.4792      1.00000
      3     -58.4654      1.00000
      4     -58.4647      1.00000
      5     -58.4590      1.00000
      6     -58.4559      1.00000
      7     -58.4456      1.00000
      8     -58.4440      1.00000
      9     -58.4426      1.00000
     10     -58.4381      1.00000
     11     -58.4355      1.00000
     12     -58.4322      1.00000
     13     -58.4315      1.00000
     14     -58.4166      1.00000
     15     -58.4146      1.00000
     16     -58.4129      1.00000
     17     -58.4104      1.00000
     18     -58.3977      1.00000
     19     -58.3942      1.00000
     20     -58.3930      1.00000
     21     -58.3904      1.00000
     22     -58.3836      1.00000
     23     -58.3672      1.00000
     24     -58.3661      1.00000
     25     -58.3371      1.00000
     26     -58.3311      1.00000
     27     -58.3292      1.00000
     28     -58.1259      1.00000
     29     -58.1241      1.00000
     30     -58.0921      1.00000
     31     -58.0898      1.00000
     32     -58.0712      1.00000
     33     -58.0601      1.00000
     34     -58.0355      1.00000
     35     -58.0277      1.00000
     36     -33.3124      1.00000
     37     -33.2900      1.00000
     38     -33.2779      1.00000
     39     -33.2610      1.00000
     40     -33.2572      1.00000
     41     -33.2549      1.00000
     42     -33.2338      1.00000
     43     -33.2289      1.00000
     44     -33.2096      1.00000
     45     -33.2085      1.00000
     46     -33.2049      1.00000
     47     -33.2032      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1840      1.00000
     51     -33.1705      1.00000
     52     -33.1639      1.00000
     53     -33.1595      1.00000
     54     -33.1494      1.00000
     55     -33.1400      1.00000
     56     -33.1327      1.00000
     57     -33.1219      1.00000
     58     -33.1181      1.00000
     59     -33.1151      1.00000
     60     -33.1133      1.00000
     61     -33.1086      1.00000
     62     -33.0976      1.00000
     63     -33.0916      1.00000
     64     -33.0904      1.00000
     65     -33.0850      1.00000
     66     -33.0820      1.00000
     67     -33.0705      1.00000
     68     -33.0702      1.00000
     69     -33.0693      1.00000
     70     -33.0640      1.00000
     71     -33.0633      1.00000
     72     -33.0507      1.00000
     73     -33.0501      1.00000
     74     -33.0484      1.00000
     75     -33.0452      1.00000
     76     -33.0389      1.00000
     77     -33.0384      1.00000
     78     -33.0337      1.00000
     79     -33.0296      1.00000
     80     -33.0271      1.00000
     81     -33.0230      1.00000
     82     -33.0220      1.00000
     83     -33.0142      1.00000
     84     -33.0115      1.00000
     85     -33.0065      1.00000
     86     -32.9989      1.00000
     87     -32.9973      1.00000
     88     -32.9921      1.00000
     89     -32.9913      1.00000
     90     -32.9870      1.00000
     91     -32.9776      1.00000
     92     -32.9703      1.00000
     93     -32.9666      1.00000
     94     -32.9597      1.00000
     95     -32.9567      1.00000
     96     -32.9492      1.00000
     97     -32.9486      1.00000
     98     -32.9430      1.00000
     99     -32.9410      1.00000
    100     -32.9360      1.00000
    101     -32.9304      1.00000
    102     -32.9230      1.00000
    103     -32.9178      1.00000
    104     -32.9144      1.00000
    105     -32.9121      1.00000
    106     -32.9046      1.00000
    107     -32.9034      1.00000
    108     -32.9008      1.00000
    109     -32.8884      1.00000
    110     -32.8865      1.00000
    111     -32.8834      1.00000
    112     -32.8800      1.00000
    113     -32.8776      1.00000
    114     -32.8672      1.00000
    115     -32.8629      1.00000
    116     -32.8581      1.00000
    117     -32.8562      1.00000
    118     -32.8491      1.00000
    119     -32.8447      1.00000
    120     -32.8199      1.00000
    121     -32.7923      1.00000
    122     -32.7708      1.00000
    123     -32.7689      1.00000
    124     -32.7643      1.00000
    125     -32.7160      1.00000
    126     -32.7128      1.00000
    127     -32.6958      1.00000
    128     -32.6933      1.00000
    129     -32.6920      1.00000
    130     -32.6824      1.00000
    131     -32.6779      1.00000
    132     -32.6739      1.00000
    133     -32.6706      1.00000
    134     -32.6632      1.00000
    135     -32.6393      1.00000
    136     -32.6307      1.00000
    137     -32.6160      1.00000
    138     -32.6019      1.00000
    139     -32.5695      1.00000
    140     -32.5635      1.00000
    141     -26.6033      1.00000
    142     -17.1677      1.00000
    143     -16.8083      1.00000
    144     -16.7990      1.00000
    145     -16.7682      1.00000
    146     -16.7021      1.00000
    147     -16.5836      1.00000
    148     -16.5724      1.00000
    149     -16.5223      1.00000
    150     -16.5000      1.00000
    151     -16.4661      1.00000
    152     -16.4270      1.00000
    153     -16.2790      1.00000
    154     -16.2361      1.00000
    155     -16.2202      1.00000
    156     -16.1227      1.00000
    157     -16.0975      1.00000
    158     -16.0492      1.00000
    159     -15.9784      1.00000
    160     -15.9699      1.00000
    161     -15.9606      1.00000
    162     -15.9525      1.00000
    163     -15.9516      1.00000
    164     -15.9455      1.00000
    165     -15.9088      1.00000
    166     -15.9072      1.00000
    167     -15.8975      1.00000
    168     -15.8825      1.00000
    169     -15.8713      1.00000
    170     -15.8645      1.00000
    171     -15.8564      1.00000
    172     -15.8483      1.00000
    173     -15.8416      1.00000
    174     -15.8316      1.00000
    175     -15.8096      1.00000
    176     -15.8060      1.00000
    177     -15.7803      1.00000
    178     -15.7524      1.00000
    179     -15.6991      1.00000
    180     -15.6661      1.00000
    181     -15.6602      1.00000
    182     -15.6473      1.00000
    183     -15.6395      1.00000
    184     -15.6335      1.00000
    185     -15.6302      1.00000
    186     -15.6058      1.00000
    187     -15.5759      1.00000
    188     -15.5608      1.00000
    189     -15.5557      1.00000
    190     -15.5427      1.00000
    191     -15.5308      1.00000
    192     -15.5283      1.00000
    193     -15.5161      1.00000
    194     -15.4989      1.00000
    195     -15.4829      1.00000
    196     -15.4766      1.00000
    197     -15.4643      1.00000
    198     -15.4583      1.00000
    199     -15.4469      1.00000
    200     -15.4379      1.00000
    201     -15.4288      1.00000
    202     -15.4115      1.00000
    203     -15.4013      1.00000
    204     -15.3724      1.00000
    205     -15.3470      1.00000
    206     -15.3347      1.00000
    207     -15.3031      1.00000
    208     -15.1665      1.00000
    209     -15.1074      1.00000
    210     -15.0709      1.00000
    211     -15.0396      1.00000
    212     -13.2794      1.00000
    213      -6.4855      1.00000
    214      -6.1087      1.00000
    215      -4.3067      1.00000
    216      -3.0480      1.00000
    217      -3.0162      1.00000
    218      -3.0130      1.00000
    219      -2.9842      1.00000
    220      -2.9776      1.00000
    221      -2.9678      1.00000
    222      -2.9658      1.00000
    223      -2.9573      1.00000
    224      -2.9234      1.00000
    225      -2.9032      1.00000
    226      -2.9004      1.00000
    227      -2.8870      1.00000
    228      -2.8480      1.00000
    229      -2.8470      1.00000
    230      -2.8421      1.00000
    231      -2.8034      1.00000
    232      -2.7699      1.00000
    233      -2.7479      1.00000
    234      -2.7317      1.00000
    235      -2.6413      1.00000
    236      -2.5107      1.00000
    237      -2.5014      1.00000
    238      -2.4298      1.00000
    239      -2.3729      1.00000
    240      -2.3694      1.00000
    241      -2.3250      1.00000
    242      -2.3182      1.00000
    243      -2.2642      1.00000
    244      -2.1698      1.00000
    245      -2.1477      1.00000
    246      -2.1344      1.00000
    247      -2.0920      1.00000
    248      -1.9839      1.00000
    249      -1.9795      1.00000
    250      -1.9778      1.00000
    251      -1.9334      1.00000
    252      -1.9297      1.00000
    253      -1.9212      1.00000
    254      -1.9110      1.00000
    255      -1.9061      1.00000
    256      -1.9029      1.00000
    257      -1.8869      1.00000
    258      -1.8823      1.00000
    259      -1.8663      1.00000
    260      -1.8584      1.00000
    261      -1.8316      1.00000
    262      -1.8120      1.00000
    263      -1.7812      1.00000
    264      -1.7790      1.00000
    265      -1.7607      1.00000
    266      -1.7438      1.00000
    267      -1.7185      1.00000
    268      -1.7111      1.00000
    269      -1.7005      1.00000
    270      -1.6640      1.00000
    271      -1.6512      1.00000
    272      -1.6398      1.00000
    273      -1.6390      1.00000
    274      -1.6077      1.00000
    275      -1.5945      1.00000
    276      -1.5757      1.00000
    277      -1.5652      1.00000
    278      -1.4591      1.00000
    279      -1.4366      1.00000
    280      -1.4223      1.00000
    281      -1.4106      1.00000
    282      -1.3615      1.00000
    283      -1.3545      1.00000
    284      -1.3193      1.00000
    285      -1.2969      1.00000
    286      -1.2914      1.00000
    287      -1.2612      1.00000
    288      -1.2565      1.00000
    289      -1.2323      1.00000
    290      -1.2253      1.00000
    291      -1.2170      1.00000
    292      -1.2117      1.00000
    293      -1.1851      1.00000
    294      -1.1755      1.00000
    295      -1.1574      1.00000
    296      -1.1491      1.00000
    297      -1.1265      1.00000
    298      -1.1248      1.00000
    299      -1.1077      1.00000
    300      -1.1003      1.00000
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    302      -1.0785      1.00000
    303      -1.0619      1.00000
    304      -1.0537      1.00000
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    308      -0.9947      1.00000
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    336      -0.1028      1.00000
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    338      -0.0867      1.00000
    339      -0.0674      1.00000
    340      -0.0452      1.00000
    341      -0.0405      1.00000
    342      -0.0358      1.00000
    343      -0.0279      1.00000
    344      -0.0174      1.00000
    345       0.0595      1.00000
    346       0.0722      1.00000
    347       0.1170      1.00000
    348       0.1435      1.00000
    349       0.1708      1.00000
    350       0.2879      1.00000
    351       0.3358      1.00000
    352       0.3545      1.00000
    353       0.3803      1.00000
    354       0.4010      1.00000
    355       0.4134      1.00000
    356       0.4442      1.00000
    357       0.4628      1.00000
    358       0.4907      1.00000
    359       0.4916      1.00000
    360       0.5377      1.00000
    361       0.5507      1.00000
    362       0.5601      1.00000
    363       0.5933      1.00000
    364       0.6297      1.00000
    365       0.6482      1.00000
    366       0.6672      1.00000
    367       0.6890      1.00000
    368       0.7172      1.00000
    369       0.7262      1.00000
    370       0.7473      1.00000
    371       0.7812      1.00000
    372       0.8001      1.00000
    373       0.8282      1.00000
    374       0.8449      1.00000
    375       0.9284      1.00000
    376       0.9359      1.00000
    377       0.9892      1.00000
    378       1.0339      1.00000
    379       1.0670      1.00000
    380       1.0785      1.00000
    381       1.0866      1.00000
    382       1.1330      1.00000
    383       1.1612      1.00000
    384       1.1838      1.00000
    385       1.1934      1.00000
    386       1.2208      1.00000
    387       1.2465      1.00000
    388       1.2624      1.00000
    389       1.2970      1.00000
    390       1.2987      1.00000
    391       1.3129      1.00000
    392       1.3238      1.00000
    393       1.3655      1.00000
    394       1.3708      1.00000
    395       1.3720      1.00000
    396       1.3902      1.00000
    397       1.3946      1.00000
    398       1.3992      1.00000
    399       1.4148      1.00000
    400       1.4232      1.00000
    401       1.4385      1.00000
    402       1.4449      1.00000
    403       1.4505      1.00000
    404       1.4853      1.00000
    405       1.5095      1.00000
    406       1.5453      1.00000
    407       1.5625      1.00000
    408       1.5925      1.00000
    409       1.6235      1.00000
    410       1.6480      1.00000
    411       1.6623      1.00000
    412       1.6771      1.00000
    413       1.7793      1.00000
    414       1.8626      1.00000
    415       1.9059      1.00000
    416       1.9422      1.00000
    417       1.9607      1.00000
    418       1.9743      1.00000
    419       1.9830      1.00000
    420       1.9883      1.00000
    421       2.0068      1.00000
    422       2.0253      1.00000
    423       2.0851      1.00000
    424       2.1319      1.00000
    425       2.1385      1.00000
    426       2.1574      1.00000
    427       5.0439      0.00000
    428       6.0205      0.00000
    429       6.3602      0.00000
    430       6.4581      0.00000
    431       6.7504      0.00000
    432       6.8932      0.00000
    433       6.9078      0.00000
    434       6.9257      0.00000
    435       6.9503      0.00000
    436       6.9595      0.00000
    437       6.9667      0.00000
    438       6.9781      0.00000
    439       6.9921      0.00000
    440       7.0581      0.00000
    441       7.0904      0.00000
    442       7.0942      0.00000
    443       7.1004      0.00000
    444       7.1127      0.00000
    445       7.1154      0.00000
    446       7.1324      0.00000
    447       7.1400      0.00000
    448       7.1536      0.00000
    449       7.1559      0.00000
    450       7.1747      0.00000
    451       7.1894      0.00000
    452       7.1996      0.00000
    453       7.2093      0.00000
    454       7.2277      0.00000
    455       7.2618      0.00000
    456       7.2666      0.00000
    457       7.2732      0.00000
    458       7.2769      0.00000
    459       7.2905      0.00000
    460       7.3060      0.00000
    461       7.3249      0.00000
    462       7.3536      0.00000
    463       7.3608      0.00000
    464       7.3896      0.00000
    465       7.3992      0.00000
    466       7.4250      0.00000
    467       7.4331      0.00000
    468       7.4414      0.00000
    469       7.4651      0.00000
    470       7.4699      0.00000
    471       7.4889      0.00000
    472       7.5079      0.00000
    473       7.5114      0.00000
    474       7.5404      0.00000
    475       7.5545      0.00000
    476       7.5620      0.00000
    477       7.5755      0.00000
    478       7.5965      0.00000
    479       7.6065      0.00000
    480       7.6110      0.00000
    481       7.6236      0.00000
    482       7.6282      0.00000
    483       7.6648      0.00000
    484       7.6740      0.00000
    485       7.6904      0.00000
    486       7.7193      0.00000
    487       7.7378      0.00000
    488       7.7638      0.00000
    489       7.7795      0.00000
    490       7.8673      0.00000
    491       7.8750      0.00000
    492       7.8794      0.00000
    493       7.8849      0.00000
    494       7.9106      0.00000
    495       7.9185      0.00000
    496       7.9532      0.00000
    497       7.9623      0.00000
    498       7.9684      0.00000
    499       7.9812      0.00000
    500       7.9941      0.00000
    501       8.0181      0.00000
    502       8.0419      0.00000
    503       8.0559      0.00000
    504       8.1068      0.00000
    505       8.1692      0.00000
    506       8.2442      0.00000
    507       8.2813      0.00000
    508       8.2865      0.00000
    509       8.3010      0.00000
    510       8.3421      0.00000
    511       8.3448      0.00000
    512       8.3801      0.00000
    513       8.3829      0.00000
    514       8.3878      0.00000
    515       8.4079      0.00000
    516       8.4289      0.00000
    517       8.4604      0.00000
    518       8.4738      0.00000
    519       8.4834      0.00000
    520       8.5057      0.00000
    521       8.5755      0.00000
    522       8.5955      0.00000
    523       8.5961      0.00000
    524       8.6536      0.00000
    525       8.6624      0.00000
    526       8.7350      0.00000
    527       8.8292      0.00000
    528       8.8458      0.00000
    529       8.8795      0.00000
    530       8.9003      0.00000
    531       8.9480      0.00000
    532       8.9817      0.00000
    533       9.0105      0.00000
    534       9.0256      0.00000
    535       9.0555      0.00000
    536       9.1120      0.00000
    537       9.1544      0.00000
    538       9.1921      0.00000
    539       9.1954      0.00000
    540       9.2225      0.00000
    541       9.2338      0.00000
    542       9.2635      0.00000
    543       9.2732      0.00000
    544       9.3522      0.00000
    545       9.3633      0.00000
    546       9.5028      0.00000
    547       9.5351      0.00000
    548       9.6921      0.00000
    549       9.7127      0.00000
    550       9.7872      0.00000
    551       9.8242      0.00000
    552       9.8252      0.00000
    553       9.8517      0.00000
    554       9.8888      0.00000
    555       9.9005      0.00000
    556       9.9187      0.00000
    557       9.9388      0.00000
    558       9.9637      0.00000
    559       9.9843      0.00000
    560      10.0127      0.00000
    561      10.0647      0.00000
    562      10.0674      0.00000
    563      10.0960      0.00000
    564      10.1443      0.00000
    565      10.1614      0.00000
    566      10.1980      0.00000
    567      10.2144      0.00000
    568      10.2295      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.004  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.013   0.003  -0.044   0.516  -0.293   0.009  -0.314   0.028  -0.321   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.003  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.212   0.010   0.451  -0.018   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.019  -0.032
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.006
 -0.003  -0.044   0.005   0.002   0.020   0.029   0.010   0.045   3.162  -0.067   0.075   0.584   0.181  -1.887   0.039  -0.052
  0.037   0.516  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.067   4.296  -0.611  -0.048  -1.332   0.040  -2.673   0.381
 -0.015  -0.293   0.043   0.017  -0.002   0.212   0.054  -0.010   0.075  -0.611   8.539   0.053   0.523  -0.053   0.377  -5.561
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.048   0.053   3.255   0.056  -0.372   0.029  -0.036
 -0.032  -0.314   0.093   0.062  -0.003   0.451   0.301  -0.013   0.181  -1.332   0.523   0.056  10.446  -0.124   0.866  -0.361
  0.003   0.028  -0.005  -0.002  -0.019  -0.018  -0.006  -0.035  -1.887   0.040  -0.053  -0.372  -0.124   1.131  -0.025   0.037
 -0.034  -0.321   0.071  -0.003  -0.002   0.290   0.019  -0.007   0.039  -2.673   0.377   0.029   0.866  -0.025   1.690  -0.248
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.032   0.006  -0.052   0.381  -5.561  -0.036  -0.361   0.037  -0.248   3.665
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.029  -0.036  -2.068  -0.037   0.241  -0.018   0.025
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.208   0.009  -0.124   0.863  -0.363  -0.037  -6.924   0.086  -0.580   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.326   1.770  10.348
   10        2.235   6.314   1.673  10.221
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.625  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.210
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.618  10.161
   23        2.228   6.316   1.616  10.160
   24        2.233   6.327   1.648  10.209
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.215
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.232   6.324   1.623  10.179
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.347   0.000   4.966
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.620   3.343   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.548   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.552   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.299  57.821 725.951



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.002   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.006   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000  -0.000   0.000  -0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1241: real time    0.1244
    FORLOC:  cpu time    0.0348: real time    0.0348
    FORHF :  cpu time  116.1338: real time  117.8153
    FORNL :  cpu time    0.8529: real time    0.8564
    STRESS:  cpu time    2.5965: real time    2.6303
    FORCOR:  cpu time    0.3459: real time    0.3489
    FORHAR:  cpu time    0.0442: real time    0.0446
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.56846-21475.24154-14971.33259   210.54282   311.86898   299.11590
  Hartree  7279.57503  7282.62174 11517.24621    88.38889   193.46866   187.18855
  E(xc)   -3311.06083 -3311.05985 -3309.95415     0.37548     0.23082     0.21377
  Local     -85.28122   -90.02317-10775.24896  -275.49946  -497.15497  -478.57793
  n-local -1039.63899 -1039.47740 -1036.39438    -2.51816    -2.44364    -2.39161
  augment  2306.35291  2306.27297  2302.11197    -1.31441     0.26684     0.25638
  Kinetic 15836.73405 15836.18670 15789.64709   -19.29046    -4.16761    -3.78201
  Fock    -2681.61262 -2681.42429 -2681.33399    -0.66050    -1.03163    -0.99839
  -------------------------------------------------------------------------------------
  Total      -2.25690    -2.90160     3.98445     0.02420     1.03745     1.02466
  in kB      -2.94500    -3.78627     5.19926     0.03158     1.35376     1.33707
  external pressure =       -0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.118E+02 0.891E+02 -.466E+01   0.118E+02 -.899E+02 0.492E+01   0.915E-01 -.267E+01 -.557E+00   0.558E-02 0.544E-02 -.501E-02
   0.147E+02 -.193E+03 0.160E+02   -.148E+02 0.190E+03 -.175E+02   -.532E-01 -.208E+01 -.158E+01   0.432E-02 -.603E-04 -.928E-03
   0.192E+03 -.157E+02 -.178E+02   -.189E+03 0.159E+02 0.194E+02   0.204E+01 0.424E-01 0.157E+01   -.141E-01 0.116E-01 -.102E-01
   0.311E+02 0.531E+02 0.241E+01   -.312E+02 -.531E+02 -.239E+01   0.209E-01 -.269E-01 0.114E+00   -.690E-02 0.206E-02 -.295E-02
   0.446E+02 -.452E+02 -.168E+00   -.443E+02 0.450E+02 0.153E+00   0.323E+00 -.298E+00 0.264E-01   -.107E-01 0.443E-02 -.809E-02
   -.899E+02 0.951E+01 0.162E+01   0.908E+02 -.952E+01 -.201E+01   0.261E+01 -.506E-01 0.487E+00   -.630E-02 0.500E-02 0.815E-02
   -.172E+02 0.155E+02 0.146E+01   0.175E+02 -.158E+02 -.145E+01   0.315E+00 -.283E+00 0.376E-01   0.512E-02 0.337E-02 0.462E-02
   -.527E+02 -.302E+02 -.172E+01   0.528E+02 0.303E+02 0.170E+01   0.286E-01 0.247E-01 -.642E-01   0.266E-02 0.458E-02 0.461E-02
   0.151E+02 0.974E+01 -.295E+03   -.156E+02 -.899E+01 0.292E+03   -.347E+00 0.153E+01 -.157E+01   0.259E-02 0.892E-02 -.454E-02
   -.162E+01 0.785E+02 -.150E+03   0.147E+01 -.805E+02 0.151E+03   -.103E+00 -.169E+01 0.117E+01   -.844E-03 0.155E-01 -.214E-01
   -.189E+01 -.104E+03 -.417E+02   0.160E+01 0.101E+03 0.407E+02   -.235E+00 -.233E+01 -.142E+00   0.240E-01 0.382E-02 -.415E-02
   0.458E+02 -.308E+02 -.451E+02   -.458E+02 0.308E+02 0.454E+02   -.149E+00 0.665E-02 0.135E+00   -.918E-02 0.113E-01 -.298E-02
   0.437E+02 0.292E+02 -.624E+02   -.439E+02 -.293E+02 0.622E+02   -.108E-01 -.163E+00 -.353E+00   -.131E-01 0.845E-02 -.324E-02
   0.236E+02 0.476E+01 -.188E+02   -.235E+02 -.478E+01 0.187E+02   0.519E-01 -.907E-01 -.257E-01   0.299E-01 0.175E-02 0.121E-02
   -.473E+02 -.212E+02 -.300E+02   0.472E+02 0.212E+02 0.305E+02   -.272E-01 -.107E-02 0.349E+00   -.115E-01 0.964E-02 -.819E-02
   -.211E+02 0.211E+02 -.328E+02   0.213E+02 -.212E+02 0.327E+02   0.779E-01 -.135E+00 -.120E+00   -.161E-01 -.371E-02 0.153E-01
   -.246E+02 -.505E-01 -.115E+02   0.246E+02 0.471E-01 0.115E+02   -.949E-01 -.120E+00 0.113E+00   0.308E-01 0.991E-02 0.466E-02
   0.301E+02 -.317E+02 0.295E+00   -.293E+02 0.309E+02 -.336E+00   0.608E+00 -.621E+00 -.427E-01   -.208E-01 -.835E-03 0.697E-03
   -.547E+00 0.192E+02 0.586E+01   -.324E-03 -.183E+02 -.546E+01   -.926E+00 0.588E+00 0.289E+00   -.108E-01 -.941E-03 0.415E-02
   0.236E+02 -.426E+01 -.425E+01   -.235E+02 0.420E+01 0.422E+01   0.783E-01 -.115E+00 0.108E+00   0.526E-02 0.492E-03 -.132E-02
   0.688E+01 -.232E+02 0.395E+01   -.684E+01 0.231E+02 -.393E+01   0.145E+00 -.523E-01 -.169E+00   -.105E-01 -.475E-02 -.127E-02
   0.327E+01 0.230E+02 0.170E+02   -.340E+01 -.228E+02 -.168E+02   -.121E+00 0.198E+00 0.145E+00   -.238E-02 0.131E-01 -.591E-02
   0.164E+01 -.206E-01 0.606E+00   -.155E+01 -.667E-01 -.584E+00   0.931E-01 -.145E-01 0.266E-01   0.904E-02 -.583E-02 0.581E-02
   -.187E+02 -.339E+00 -.451E+01   0.178E+02 0.905E+00 0.409E+01   -.668E+00 0.818E+00 -.252E+00   0.335E-02 -.840E-03 0.347E-02
   -.302E+01 0.346E+01 0.171E+00   0.326E+01 -.372E+01 -.174E+00   0.141E+00 -.202E+00 0.194E-02   -.155E-01 0.104E-01 0.259E-02
   -.229E+02 -.155E+01 -.178E+02   0.226E+02 0.165E+01 0.176E+02   -.178E+00 0.573E-01 -.164E+00   0.722E-02 -.220E-03 0.622E-02
   -.106E+02 -.145E+02 0.295E+03   0.984E+01 0.149E+02 -.292E+03   -.146E+01 0.331E+00 0.147E+01   -.453E-02 -.827E-02 0.703E-02
   0.207E+02 0.487E+02 0.317E+02   -.207E+02 -.486E+02 -.321E+02   0.421E-01 0.116E-01 -.345E+00   0.507E-02 -.583E-02 0.770E-02
   0.292E+02 -.470E+02 0.456E+02   -.292E+02 0.470E+02 -.458E+02   -.241E-01 0.685E-01 -.148E+00   0.177E-01 -.843E-02 0.111E-01
   0.109E+03 0.128E+01 0.413E+02   -.106E+03 -.104E+01 -.403E+02   0.247E+01 0.234E+00 0.911E-01   -.141E-01 -.842E-02 0.901E-02
   0.828E+00 0.252E+02 0.106E+02   -.823E+00 -.252E+02 -.107E+02   0.148E+00 0.549E-01 -.138E+00   -.219E-02 -.101E-01 0.928E-03
   -.455E+01 -.249E+02 0.182E+02   0.457E+01 0.248E+02 -.182E+02   0.584E-01 -.119E+00 -.124E-02   0.145E-01 -.479E-02 0.249E-02
   -.822E+02 0.183E+01 0.148E+03   0.842E+02 -.168E+01 -.150E+03   0.169E+01 0.811E-01 -.120E+01   -.130E-01 -.127E-01 0.161E-01
   -.218E+02 0.211E+02 0.330E+02   0.219E+02 -.213E+02 -.329E+02   0.266E+00 -.166E+00 0.823E-01   0.484E-02 -.236E-01 0.406E-02
   -.297E+02 -.398E+02 0.628E+02   0.298E+02 0.400E+02 -.626E+02   0.157E+00 0.101E+00 0.382E+00   0.178E-01 -.167E-01 0.482E-02
   0.911E+01 0.815E+01 -.134E+03   -.939E+01 -.724E+01 0.138E+03   0.249E+00 -.779E+00 -.348E+01   -.183E-02 -.152E-02 -.220E-01
   0.723E+00 0.931E+02 0.770E+02   -.801E+00 -.102E+03 -.840E+02   0.597E-01 0.789E+01 0.619E+01   0.254E-02 -.157E-03 -.542E-02
   0.919E+01 -.380E+02 0.675E+02   -.922E+01 0.358E+02 -.758E+02   0.284E-01 0.204E+01 0.723E+01   -.885E-03 -.576E-02 -.220E-02
   0.506E+02 -.425E+01 0.628E+02   -.518E+02 0.423E+01 -.702E+02   0.999E+00 -.180E-02 0.654E+01   -.102E-01 0.589E-02 -.382E-02
   0.108E+02 0.184E+02 0.855E+02   -.104E+02 -.190E+02 -.926E+02   -.317E+00 0.513E+00 0.625E+01   0.176E-02 -.130E-02 -.686E-02
   0.771E+01 -.101E+02 0.883E+02   -.681E+01 0.994E+01 -.957E+02   -.789E+00 0.149E+00 0.643E+01   0.322E-03 -.152E-02 0.541E-02
   -.323E+02 0.441E+01 0.725E+02   0.324E+02 -.446E+01 -.794E+02   -.817E-01 0.386E-01 0.603E+01   0.709E-03 0.311E-02 -.133E-02
   -.112E+02 0.145E+02 0.938E+02   0.112E+02 -.151E+02 -.101E+03   -.677E-01 0.576E+00 0.643E+01   0.929E-02 0.203E-02 0.360E-02
   -.155E+02 -.121E+02 0.925E+02   0.151E+02 0.119E+02 -.100E+03   0.312E+00 0.109E+00 0.665E+01   0.150E-01 0.593E-03 0.185E-02
   0.181E+03 0.796E+02 -.836E+01   -.222E+03 -.116E+03 0.363E+01   0.350E+02 0.320E+02 0.412E+01   0.409E-02 -.174E-01 -.196E-01
   -.262E+02 0.276E+03 -.177E+03   0.270E+02 -.295E+03 0.190E+03   -.664E+00 0.165E+02 -.110E+02   0.114E-02 -.102E-02 -.801E-02
   -.767E+00 0.544E+02 -.747E+02   0.862E+00 -.642E+02 0.798E+02   -.756E-01 0.851E+01 -.441E+01   -.275E-02 0.723E-02 -.482E-02
   0.633E+02 -.303E+02 -.122E+03   -.657E+02 0.296E+02 0.130E+03   0.215E+01 0.629E+00 -.688E+01   -.698E-02 0.321E-02 -.105E-01
   0.848E+02 0.379E+02 -.121E+03   -.879E+02 -.374E+02 0.128E+03   0.276E+01 -.460E+00 -.615E+01   -.233E-01 -.715E-03 -.610E-02
   0.185E+02 0.899E+01 -.101E+03   -.192E+02 -.985E+01 0.108E+03   0.615E+00 0.748E+00 -.643E+01   0.258E-02 -.136E-02 -.430E-02
   -.331E+02 -.233E+02 -.108E+03   0.320E+02 0.239E+02 0.116E+03   0.104E+01 -.506E+00 -.673E+01   -.118E-01 0.103E-01 0.365E-02
   -.186E+02 0.278E+02 -.102E+03   0.175E+02 -.285E+02 0.109E+03   0.941E+00 0.586E+00 -.601E+01   -.337E-02 -.364E-02 -.771E-02
   -.155E+02 0.319E+01 -.106E+03   0.156E+02 -.385E+01 0.113E+03   -.127E+00 0.570E+00 -.675E+01   0.760E-02 0.805E-02 0.567E-02
   -.105E+02 -.910E+01 0.138E+03   0.965E+01 0.937E+01 -.142E+03   0.749E+00 -.228E+00 0.389E+01   0.649E-02 -.691E-02 0.107E-01
   -.640E+01 0.321E+02 -.703E+02   0.667E+01 -.322E+02 0.770E+02   -.242E+00 0.434E-01 -.590E+01   0.243E-02 -.879E-02 -.118E-02
   0.389E+01 -.496E+02 -.622E+02   -.387E+01 0.506E+02 0.696E+02   -.268E-01 -.953E+00 -.648E+01   0.166E-02 0.256E-02 0.756E-02
   0.360E+02 -.854E+01 -.671E+02   -.334E+02 0.845E+01 0.753E+02   -.233E+01 0.804E-01 -.718E+01   -.976E-02 0.498E-02 0.278E-02
   0.109E+02 0.162E+02 -.927E+02   -.106E+02 -.159E+02 0.100E+03   -.260E+00 -.326E+00 -.667E+01   -.505E-02 -.744E-02 -.245E-02
   0.103E+02 -.855E+01 -.886E+02   -.101E+02 0.767E+01 0.960E+02   -.137E+00 0.769E+00 -.648E+01   -.182E-02 -.164E-02 0.402E-02
   -.950E+02 -.913E+00 -.750E+02   0.104E+03 0.101E+01 0.819E+02   -.818E+01 -.705E-01 -.607E+01   0.259E-02 -.304E-02 0.750E-02
   -.170E+02 0.122E+02 -.952E+02   0.180E+02 -.124E+02 0.103E+03   -.824E+00 0.173E+00 -.658E+01   0.360E-02 -.839E-03 0.305E-02
   -.182E+02 -.103E+02 -.861E+02   0.188E+02 0.100E+02 0.933E+02   -.529E+00 0.288E+00 -.632E+01   -.911E-02 -.127E-01 0.375E-02
   -.829E+02 -.184E+03 0.127E+00   0.120E+03 0.225E+03 0.482E+01   -.320E+02 -.353E+02 -.426E+01   0.725E-02 0.183E-01 -.122E-01
   0.233E+02 0.339E+02 0.108E+03   -.238E+02 -.327E+02 -.115E+03   0.416E+00 -.104E+01 0.665E+01   0.484E-02 0.159E-02 0.151E-02
   0.297E+02 -.641E+02 0.121E+03   -.290E+02 0.666E+02 -.129E+03   -.649E+00 -.220E+01 0.684E+01   0.286E-02 -.327E-02 -.324E-02
   -.511E+02 0.123E+01 0.734E+02   0.607E+02 -.143E+01 -.784E+02   -.831E+01 0.163E+00 0.436E+01   -.164E-01 0.106E-01 0.519E-02
   -.398E+01 0.141E+02 0.106E+03   0.477E+01 -.141E+02 -.114E+03   -.687E+00 0.337E-01 0.682E+01   -.126E-02 -.860E-02 -.128E-02
   -.866E+01 -.186E+02 0.101E+03   0.954E+01 0.193E+02 -.109E+03   -.771E+00 -.629E+00 0.650E+01   -.306E-02 0.469E-02 0.212E-02
   -.275E+03 0.258E+02 0.177E+03   0.294E+03 -.267E+02 -.190E+03   -.164E+02 0.736E+00 0.110E+02   0.832E-03 -.402E-02 0.100E-01
   -.296E+02 0.194E+02 0.103E+03   0.305E+02 -.185E+02 -.110E+03   -.716E+00 -.830E+00 0.605E+01   0.881E-03 0.242E-03 -.679E-02
   -.387E+02 -.861E+02 0.120E+03   0.383E+02 0.894E+02 -.127E+03   0.414E+00 -.293E+01 0.610E+01   0.623E-02 0.179E-01 0.988E-02
   0.279E+01 -.478E+02 0.172E+03   -.203E+01 0.494E+02 -.181E+03   -.649E+00 -.139E+01 0.842E+01   -.439E-02 -.105E-02 0.820E-02
   -.133E+02 0.339E+02 0.163E+03   0.151E+02 -.335E+02 -.170E+03   -.153E+01 -.307E+00 0.664E+01   0.606E-02 -.140E-02 -.314E-03
   0.119E+02 0.798E+00 0.103E+03   -.121E+02 -.440E+00 -.110E+03   0.140E+00 -.320E+00 0.532E+01   0.485E-02 -.523E-02 0.711E-02
   0.339E+02 -.220E+02 0.125E+03   -.362E+02 0.220E+02 -.133E+03   0.201E+01 -.629E-01 0.706E+01   -.103E-01 0.657E-02 0.195E-02
   0.383E+02 0.143E+02 0.107E+03   -.408E+02 -.137E+02 -.113E+03   0.223E+01 -.510E+00 0.573E+01   -.125E-01 -.552E-02 0.626E-02
   -.613E+00 0.265E+01 0.103E+03   0.400E+00 -.272E+01 -.110E+03   0.188E+00 0.620E-01 0.605E+01   -.526E-02 -.818E-02 0.237E-02
   -.172E+02 -.313E+02 0.157E+03   0.163E+02 0.324E+02 -.166E+03   0.798E+00 -.938E+00 0.760E+01   -.379E-02 0.263E-02 0.101E-01
   -.544E+00 0.308E+02 0.129E+03   -.136E+01 -.314E+02 -.135E+03   0.167E+01 0.569E+00 0.557E+01   -.327E-02 0.433E-03 0.535E-02
   -.869E+01 0.111E+01 0.114E+03   0.860E+01 -.114E+01 -.122E+03   0.708E-01 0.116E-01 0.678E+01   0.988E-02 0.639E-02 -.643E-02
   -.196E+02 -.669E+01 -.133E+03   0.211E+02 0.712E+01 0.148E+03   -.126E+01 -.388E+00 -.128E+02   0.386E-02 0.489E-04 0.857E-02
   0.571E+01 0.653E+01 -.742E+02   -.554E+01 -.596E+01 0.791E+02   -.159E+00 -.491E+00 -.426E+01   0.468E-02 -.957E-03 -.765E-03
   0.119E+02 0.504E+01 -.876E+02   -.119E+02 -.627E+01 0.938E+02   0.488E-01 0.108E+01 -.536E+01   -.568E-02 -.123E-01 -.713E-02
   0.225E+02 -.718E+01 -.921E+02   -.235E+02 0.746E+01 0.100E+03   0.815E+00 -.244E+00 -.709E+01   -.547E-02 0.373E-02 -.570E-02
   -.525E+01 0.710E+01 -.914E+02   0.579E+01 -.685E+01 0.980E+02   -.484E+00 -.219E+00 -.583E+01   0.224E-02 -.846E-03 -.111E-02
   -.480E+01 -.325E+01 -.992E+02   0.515E+01 0.315E+01 0.107E+03   -.306E+00 0.906E-01 -.652E+01   0.181E-02 0.113E-02 -.176E-02
   0.103E+01 -.151E+02 -.642E+02   -.125E+01 0.165E+02 0.691E+02   0.187E+00 -.124E+01 -.425E+01   0.837E-02 -.179E-02 0.173E-02
   -.458E+01 0.103E+02 -.103E+03   0.453E+01 -.107E+02 0.111E+03   0.459E-01 0.388E+00 -.661E+01   0.386E-02 -.310E-02 0.486E-02
   -.662E+01 -.160E+02 -.116E+03   0.647E+01 0.175E+02 0.125E+03   0.121E+00 -.131E+01 -.781E+01   0.641E-02 -.435E-02 -.350E-03
   0.475E+02 -.324E+01 -.170E+03   -.492E+02 0.244E+01 0.180E+03   0.150E+01 0.697E+00 -.834E+01   -.786E-02 -.154E-02 -.263E-02
   0.306E+02 0.161E+02 -.159E+03   -.317E+02 -.152E+02 0.168E+03   0.934E+00 -.814E+00 -.767E+01   0.288E-05 0.562E-02 -.654E-02
   0.224E+02 -.324E+02 -.125E+03   -.226E+02 0.346E+02 0.133E+03   0.154E+00 -.196E+01 -.704E+01   -.468E-02 0.560E-02 -.122E-01
   0.148E+01 -.129E+02 -.103E+03   -.206E+01 0.131E+02 0.109E+03   0.506E+00 -.232E+00 -.530E+01   -.356E-02 0.304E-02 -.947E-02
   -.304E+00 0.888E+01 -.112E+03   0.255E+00 -.886E+01 0.120E+03   0.471E-01 -.203E-01 -.664E+01   -.280E-02 0.274E-02 -.418E-02
   -.169E+01 0.376E-01 -.104E+03   0.169E+01 0.227E+00 0.111E+03   0.707E-02 -.240E+00 -.608E+01   -.453E-02 0.999E-02 -.424E-03
   -.326E+02 0.125E+02 -.163E+03   0.322E+02 -.142E+02 0.170E+03   0.371E+00 0.151E+01 -.669E+01   0.353E-02 -.397E-02 -.480E-02
   -.309E+02 -.103E+01 -.129E+03   0.314E+02 0.295E+01 0.135E+03   -.479E+00 -.169E+01 -.561E+01   0.594E-03 0.104E-01 -.306E-02
   -.134E+02 -.359E+02 -.105E+03   0.128E+02 0.384E+02 0.112E+03   0.531E+00 -.212E+01 -.562E+01   0.414E-02 0.364E-02 -.259E-03
   0.759E+01 0.206E+02 0.135E+03   -.817E+01 -.222E+02 -.150E+03   0.509E+00 0.143E+01 0.128E+02   0.480E-02 -.165E-01 -.672E-03
   0.167E+02 -.314E+01 0.652E+02   -.184E+02 0.349E+01 -.701E+02   0.146E+01 -.303E+00 0.435E+01   0.122E-01 0.235E-02 -.226E-02
   0.625E+01 -.193E+02 0.925E+02   -.642E+01 0.201E+02 -.101E+03   0.129E+00 -.655E+00 0.708E+01   0.137E-01 -.250E-02 0.469E-02
   -.543E+01 -.110E+02 0.884E+02   0.670E+01 0.109E+02 -.946E+02   -.108E+01 0.102E+00 0.539E+01   -.889E-02 0.521E-04 0.331E-02
   0.188E+02 0.730E+01 0.116E+03   -.206E+02 -.716E+01 -.125E+03   0.159E+01 -.101E+00 0.778E+01   -.204E-02 -.784E-02 0.363E-02
   0.170E+01 0.617E+01 0.995E+02   -.145E+01 -.663E+01 -.107E+03   -.231E+00 0.404E+00 0.656E+01   0.126E-01 -.104E-02 0.176E-02
   -.495E+01 -.580E+01 0.732E+02   0.423E+01 0.566E+01 -.780E+02   0.618E+00 0.129E+00 0.416E+01   -.586E-02 0.426E-02 0.175E-02
   -.854E+01 0.666E+01 0.103E+03   0.876E+01 -.681E+01 -.110E+03   -.177E+00 0.142E+00 0.656E+01   -.116E-01 -.295E-02 -.428E-02
   -.832E+01 0.507E+01 0.907E+02   0.818E+01 -.555E+01 -.973E+02   0.112E+00 0.421E+00 0.577E+01   0.690E-02 -.330E-02 0.964E-03
 -----------------------------------------------------------------------------------------------
   0.275E+02 -.279E+02 -.757E+00   -.343E-12 0.165E-12 -.426E-12   -.109E+02 0.113E+02 0.191E+00   -.753E-02 0.768E-02 0.126E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02270      5.49314      2.37718         0.006126     -0.008058     -0.002173
      0.01294      9.19808      2.42665        -0.000979     -0.009058      0.003462
      4.03463      1.89749      2.34757         0.000466     -0.018095     -0.005796
      3.78923      5.65494      2.39352         0.014506      0.005986     -0.005840
      3.79954      9.43282      2.38940         0.006257      0.009571      0.006506
      7.73323      1.89385      2.39740         0.008993      0.003383      0.010417
      7.58605      5.65162      2.39135        -0.017466     -0.015658     -0.011673
      7.57815      9.44744      2.38622        -0.000304     -0.001990      0.023919
     11.27719      0.04056      9.31526        -0.002983     -0.007162     -0.013567
     11.29529      3.59890      0.06589         0.001074     -0.012905      0.018638
     -0.01108      7.46640     -0.01297         0.009823      0.012699     -0.000933
      3.77616      0.00057     -0.00678         0.005437     -0.008341      0.011099
      3.76802      3.77745      9.55863         0.000997     -0.005668      0.003717
      3.79189      7.55196      0.00348        -0.020320     -0.003442      0.000892
      7.52989      0.00822      0.00245         0.019898      0.004162      0.003779
      7.55760      3.77267     -0.00932         0.001359     -0.000362      0.013987
      7.55635      7.55266      0.00982        -0.013452     -0.015265      0.002253
      1.95843     11.26369      7.17825        -0.014370      0.014165     -0.016960
      1.83446      3.87692      7.25372         0.003800      0.021589     -0.002724
      1.90071      7.56400      7.21373         0.003051     -0.009443     -0.016766
      5.65942      0.00906      7.14253        -0.000559      0.001226     -0.016800
      5.64973      3.80063      7.18828        -0.007563     -0.006301      0.005451
      5.67946      7.55387      7.17847        -0.009995      0.014033      0.009537
      9.34292      0.06218      7.10434         0.005456     -0.009151     -0.007473
      9.43673      3.77994      7.17827         0.010097     -0.003413     -0.007750
      9.43073      7.56882      7.16465        -0.006764      0.018444      0.011614
      1.86829      1.94510      5.03993         0.000996     -0.009342      0.004890
      1.90775      5.69102      4.77740         0.003204      0.016403      0.007783
      1.90931      9.44463      4.78334        -0.004674      0.003094      0.007170
      5.77333      1.91809      4.79149         0.003663     -0.008712     -0.003808
      5.68522      5.67338      4.76829        -0.019153     -0.010013     -0.011865
      5.67969      9.43634      4.77284         0.003969      0.010969     -0.004164
      9.63666      1.92485      4.70828        -0.012936     -0.009458     -0.024777
      9.46948      5.66042      4.78678         0.001408     -0.003981     -0.012859
      9.45723      9.45712      4.79841        -0.017722      0.029930     -0.003418
     11.28898      1.79858      0.09700        -0.001480      0.025416      0.010742
     -0.00705      5.71013      0.36008        -0.005248     -0.027621     -0.008479
     -0.01031      9.65176      0.64217         0.006759      0.011141      0.005064
      3.79159      1.88994      0.36651         0.000486     -0.008979     -0.002170
      3.79290      5.67445      0.41605        -0.013220     -0.011290      0.005726
      3.82415      9.44331      0.41808        -0.001754      0.000559     -0.009213
      7.59843      1.89176      0.40549         0.000243     -0.003796     -0.008836
      7.56630      5.67538      0.41077        -0.006253     -0.008982      0.002528
      7.53326      9.44391      0.41205        -0.011822     -0.002417     -0.002332
      0.51502      0.53677      2.29725        -0.052724     -0.051669      0.003273
      0.06306      3.78556      1.90283         0.001989      0.001361     -0.014797
      0.01349      7.49659      2.00277         0.003007      0.006833      0.004375
      3.74591      0.02323      1.96603        -0.002788     -0.001699     -0.010399
      3.73046      3.75993      1.97488         0.002880      0.010644      0.011105
      3.76598      7.55983      1.98801        -0.001757     -0.008970      0.003394
      7.56301      0.00552      1.96384        -0.002273     -0.017745     -0.004436
      7.58060      3.78098      1.97997         0.003441      0.007305     -0.010925
      7.58334      7.56148      1.98886        -0.004578      0.003745     -0.001462
      0.11406      1.93187      4.65992         0.014763      0.006282      0.001898
      0.02277      5.62532      4.37574        -0.011761     -0.002236     -0.010854
      0.02133      9.43222      4.41087        -0.010362     -0.004224     -0.011064
      3.56451      1.91276      4.12452        -0.012437      0.009486      0.000696
      3.78958      5.69435      4.36679         0.012542      0.006213      0.002148
      3.78790      9.40393      4.36032         0.011712      0.003504     -0.001547
      7.52450      1.91557      4.42584         0.016942      0.003545     -0.004535
      7.55877      5.65711      4.36714         0.012761      0.009763      0.009388
      7.55877      9.43762      4.36232        -0.005578      0.002974     -0.009569
      1.35724      1.38175      2.44534         0.058423      0.046757      0.022335
      1.90820      5.66307      2.81379        -0.009856     -0.004597      0.002363
      1.88673      9.48565      2.81107        -0.002843     -0.001200     -0.003763
      5.73498      1.89439      2.78169         0.011375     -0.000760     -0.003541
      5.67211      5.65465      2.79047        -0.000230     -0.005137      0.001896
      5.67254      9.46707      2.79034        -0.001753     -0.001977     -0.002504
      9.44070      1.84225      2.87266        -0.003281      0.003112      0.011952
      9.45342      5.64353      2.79960         0.012444      0.005704      0.003924
      9.47168      9.50906      2.80171         0.012681     -0.012328     -0.011165
      1.94847     -0.00702      5.23051         0.011718     -0.001550     -0.000792
      1.95145      3.83115      5.26702         0.008035     -0.001997     -0.016044
      1.89585      7.55912      5.21225        -0.005559     -0.014547      0.001221
      5.60489      0.01646      5.17137         0.005081     -0.002241     -0.008649
      5.59956      3.78335      5.18244         0.007817      0.021946     -0.001146
      5.67498      7.55532      5.19182        -0.006936     -0.010225     -0.003926
      9.43838      0.02308      5.16610         0.006233     -0.005117      0.010535
      9.43748      3.78662      5.19441         0.002552      0.017724      0.006534
      9.45503      7.55506      5.18220        -0.003132     -0.006917      0.002939
      1.95090      1.90267      6.86915         0.002006     -0.015576     -0.004435
      1.88517      5.70854      6.81245        -0.007742     -0.003630     -0.003504
      1.92436      9.42512      6.78243         0.000750      0.002479     -0.001105
      5.64362      1.90397      6.74470         0.007135      0.000818      0.013639
      5.69035      5.67091      6.75813        -0.009446      0.003789     -0.002519
      5.68442      9.43950      6.74980         0.000659      0.005461      0.002227
      9.43099      1.90082      6.79951         0.004308      0.016356     -0.005634
      9.43999      5.68154      6.76062         0.005218     -0.000230      0.011599
      9.40411      9.44215      6.73954        -0.001977     -0.005588      0.006062
      1.90942     -0.04271      9.12988        -0.000097      0.001525     -0.000064
      1.87988      3.79402      9.18888        -0.002934     -0.004845      0.016625
      1.89255      7.62531      9.18615        -0.011595     -0.002760     -0.001314
      5.66639      0.01983      9.14385        -0.001536     -0.007239     -0.002039
      5.66861      3.77911      9.17387        -0.001768      0.004913     -0.003312
      5.67503      7.56157      9.16153         0.000737     -0.000806      0.026022
      9.39140     11.27871      9.09102         0.011715     -0.005047      0.010116
      9.43323      3.79648      9.16110         0.017412     -0.000866     -0.002590
      9.44558      7.62819      9.17425        -0.019814     -0.005568     -0.002820
      0.00053     11.26724      7.48967         0.001880      0.012303     -0.002035
     -0.00101      3.79817      7.55523        -0.007481      0.000849      0.011066
      0.00333      7.57654      7.61275        -0.010183      0.003975     -0.007766
      3.79765     11.29764      7.57476         0.014434      0.008325      0.003951
      3.78232      3.82339      7.61601         0.013263      0.000659      0.002786
      3.78993      7.54114      7.60577        -0.001284      0.006809      0.000372
      7.51580      0.02214      7.54358        -0.010282     -0.000215     -0.002761
      7.54049      3.78133      7.59428         0.001853      0.007071     -0.001677
      7.55962      7.54154      7.59828        -0.002832      0.001410      0.001454
 -----------------------------------------------------------------------------------
    total drift:                               -0.058360     -0.063511     -0.133733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28267815 eV

  energy  without entropy=    -1176.28267815  energy(sigma->0) =    -1176.28267815
 
 d Force = 0.3473784E-03[ 0.116E-03, 0.579E-03]  d Energy = 0.3620639E-03-0.147E-04
 d Force = 0.6133159E+00[ 0.611E+00, 0.616E+00]  d Ewald  = 0.6133205E+00-0.459E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7903: real time    2.7932


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000362  1 .order   -0.000347   -0.000579   -0.000116
  (g-gl).g = 0.100E-02      g.g   = 0.898E-03  gl.gl    = 0.102E-02
 g(Force)  = 0.898E-03   g(Stress)= 0.000E+00 ortho     =-0.124E-03
 gamma     =   0.98860
 trial     =   0.74666
 opt step  =   0.93307  (harmonic =   0.93307) maximal distance =0.00142975
 next E    = -1176.282678   (d E  =  -0.00036)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0586
    FEWALD:  cpu time    0.0025: real time    0.0025

 real space projection operators:
  total allocation   :      26265.08 KBytes
  max/ min on nodes  :       2203.17       2180.31

    ORTHCH:  cpu time    0.3142: real time    0.3216
     LOOP+:  cpu time  370.7237: real time  375.4335


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3200
    SETDIJ:  cpu time    2.4141: real time    2.4390
     EDDAV:  cpu time   59.4823: real time   60.3392
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.1244: real time    0.1256
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3411: real time   63.2260

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1612117E-03  (-0.8198380E-03)
 number of electron     851.9999979 magnetization      -0.0000000
 augmentation part      163.9825631 magnetization       0.0002768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.77418943
  -Hartree energ DENC   =    -26079.26756776
  -exchange      EXHF   =      2658.02083232
  -V(xc)+E(xc)   XCENC  =      3214.41881949
  PAW double counting   =    104465.98292186  -103505.57142716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90903605
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28252385 eV

  energy without entropy =    -1176.28252385  energy(sigma->0) =    -1176.28252385
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3237: real time    0.3261
    SETDIJ:  cpu time    2.4311: real time    2.4416
     EDDAV:  cpu time   59.2556: real time   60.0916
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1259
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.1360: real time   62.9874

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.1600580E-03  (-0.8127096E-04)
 number of electron     851.9999979 magnetization      -0.0000000
 augmentation part      163.9826042 magnetization       0.0002710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.77418943
  -Hartree energ DENC   =    -26079.27645334
  -exchange      EXHF   =      2658.02298450
  -V(xc)+E(xc)   XCENC  =      3214.41928897
  PAW double counting   =    104466.10077019  -103505.68931513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90289256
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28268391 eV

  energy without entropy =    -1176.28268391  energy(sigma->0) =    -1176.28268391
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3269
    SETDIJ:  cpu time    2.4524: real time    2.4810
     EDDAV:  cpu time   58.1220: real time   58.5746
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.1245: real time    0.1265
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.0245: real time   61.5126

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.1008525E-04  (-0.7570863E-05)
 number of electron     851.9999979 magnetization      -0.0000000
 augmentation part      163.9826211 magnetization       0.0002678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.77418943
  -Hartree energ DENC   =    -26079.27791064
  -exchange      EXHF   =      2658.02339825
  -V(xc)+E(xc)   XCENC  =      3214.41965144
  PAW double counting   =    104466.13227109  -103505.72162278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90141480
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28269400 eV

  energy without entropy =    -1176.28269400  energy(sigma->0) =    -1176.28269400
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3209
    SETDIJ:  cpu time    2.4272: real time    2.4489
     EDDAV:  cpu time   56.6213: real time   57.3399
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.3676: real time   60.1105

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1020962E-06  (-0.5831971E-06)
 number of electron     851.9999979 magnetization      -0.0000000
 augmentation part      163.9826211 magnetization       0.0002678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57922.77418943
  -Hartree energ DENC   =    -26079.27710593
  -exchange      EXHF   =      2658.02275560
  -V(xc)+E(xc)   XCENC  =      3214.41970532
  PAW double counting   =    104466.14679984  -103505.73664434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.90113804
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28269410 eV

  energy without entropy =    -1176.28269410  energy(sigma->0) =    -1176.28269410
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0905       2 -72.0769       3 -72.0737       4 -72.4816       5 -72.5165
       6 -72.0911       7 -72.4323       8 -72.4826       9 -72.0329      10 -72.0525
      11 -72.4181      12 -72.4941      13 -72.4318      14 -72.4975      15 -72.4553
      16 -72.4076      17 -72.4565      18 -72.4640      19 -72.3538      20 -72.4677
      21 -72.4725      22 -72.4680      23 -72.5167      24 -72.3604      25 -72.3764
      26 -72.4698      27 -72.0231      28 -72.4530      29 -72.4905      30 -72.4001
      31 -72.4553      32 -72.4985      33 -72.0455      34 -72.4064      35 -72.4270
      36 -63.8584      37 -64.1018      38 -64.1402      39 -64.1390      40 -64.1619
      41 -64.1792      42 -64.0807      43 -64.1051      44 -64.1155      45 -68.9229
      46 -63.8928      47 -64.6575      48 -64.1949      49 -64.1520      50 -64.1731
      51 -64.1366      52 -64.0889      53 -64.1176      54 -63.8691      55 -64.0821
      56 -64.1407      57 -64.1400      58 -64.1152      59 -64.1839      60 -64.1156
      61 -64.1073      62 -64.1579      63 -68.9232      64 -64.1341      65 -64.1972
      66 -64.6716      67 -64.1157      68 -64.1793      69 -63.8879      70 -64.0957
      71 -64.1502      72 -64.1944      73 -64.1467      74 -64.1301      75 -64.1714
      76 -64.1483      77 -64.1587      78 -64.1106      79 -64.0254      80 -64.0821
      81 -64.4199      82 -64.2384      83 -64.3186      84 -64.1978      85 -64.1701
      86 -64.1870      87 -63.9778      88 -64.0644      89 -64.0953      90 -64.1982
      91 -64.1130      92 -64.1738      93 -64.1312      94 -64.0916      95 -64.1573
      96 -64.1498      97 -64.0247      98 -64.1434      99 -64.4270     100 -63.9820
     101 -64.2005     102 -64.3221     103 -64.0927     104 -64.1819     105 -64.2546
     106 -64.0655     107 -64.1702
 
 
 
 E-fermi :   2.3977     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3977385645

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4893      1.00000
      2     -58.4791      1.00000
      3     -58.4655      1.00000
      4     -58.4648      1.00000
      5     -58.4590      1.00000
      6     -58.4559      1.00000
      7     -58.4452      1.00000
      8     -58.4440      1.00000
      9     -58.4428      1.00000
     10     -58.4383      1.00000
     11     -58.4354      1.00000
     12     -58.4323      1.00000
     13     -58.4319      1.00000
     14     -58.4161      1.00000
     15     -58.4143      1.00000
     16     -58.4125      1.00000
     17     -58.4107      1.00000
     18     -58.3974      1.00000
     19     -58.3947      1.00000
     20     -58.3924      1.00000
     21     -58.3904      1.00000
     22     -58.3843      1.00000
     23     -58.3667      1.00000
     24     -58.3654      1.00000
     25     -58.3371      1.00000
     26     -58.3313      1.00000
     27     -58.3293      1.00000
     28     -58.1269      1.00000
     29     -58.1235      1.00000
     30     -58.0909      1.00000
     31     -58.0902      1.00000
     32     -58.0702      1.00000
     33     -58.0623      1.00000
     34     -58.0331      1.00000
     35     -58.0295      1.00000
     36     -33.3125      1.00000
     37     -33.2900      1.00000
     38     -33.2779      1.00000
     39     -33.2609      1.00000
     40     -33.2572      1.00000
     41     -33.2550      1.00000
     42     -33.2336      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2086      1.00000
     46     -33.2049      1.00000
     47     -33.2032      1.00000
     48     -33.1995      1.00000
     49     -33.1916      1.00000
     50     -33.1841      1.00000
     51     -33.1704      1.00000
     52     -33.1639      1.00000
     53     -33.1597      1.00000
     54     -33.1494      1.00000
     55     -33.1399      1.00000
     56     -33.1328      1.00000
     57     -33.1219      1.00000
     58     -33.1180      1.00000
     59     -33.1152      1.00000
     60     -33.1131      1.00000
     61     -33.1085      1.00000
     62     -33.0976      1.00000
     63     -33.0916      1.00000
     64     -33.0903      1.00000
     65     -33.0851      1.00000
     66     -33.0820      1.00000
     67     -33.0705      1.00000
     68     -33.0700      1.00000
     69     -33.0693      1.00000
     70     -33.0640      1.00000
     71     -33.0633      1.00000
     72     -33.0508      1.00000
     73     -33.0502      1.00000
     74     -33.0484      1.00000
     75     -33.0451      1.00000
     76     -33.0388      1.00000
     77     -33.0384      1.00000
     78     -33.0336      1.00000
     79     -33.0296      1.00000
     80     -33.0270      1.00000
     81     -33.0228      1.00000
     82     -33.0221      1.00000
     83     -33.0140      1.00000
     84     -33.0113      1.00000
     85     -33.0066      1.00000
     86     -32.9989      1.00000
     87     -32.9972      1.00000
     88     -32.9921      1.00000
     89     -32.9914      1.00000
     90     -32.9869      1.00000
     91     -32.9777      1.00000
     92     -32.9703      1.00000
     93     -32.9665      1.00000
     94     -32.9596      1.00000
     95     -32.9567      1.00000
     96     -32.9489      1.00000
     97     -32.9485      1.00000
     98     -32.9429      1.00000
     99     -32.9410      1.00000
    100     -32.9359      1.00000
    101     -32.9303      1.00000
    102     -32.9229      1.00000
    103     -32.9178      1.00000
    104     -32.9144      1.00000
    105     -32.9122      1.00000
    106     -32.9045      1.00000
    107     -32.9034      1.00000
    108     -32.9006      1.00000
    109     -32.8882      1.00000
    110     -32.8866      1.00000
    111     -32.8835      1.00000
    112     -32.8798      1.00000
    113     -32.8776      1.00000
    114     -32.8674      1.00000
    115     -32.8623      1.00000
    116     -32.8578      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8446      1.00000
    120     -32.8193      1.00000
    121     -32.7922      1.00000
    122     -32.7713      1.00000
    123     -32.7691      1.00000
    124     -32.7651      1.00000
    125     -32.7157      1.00000
    126     -32.7132      1.00000
    127     -32.6949      1.00000
    128     -32.6934      1.00000
    129     -32.6920      1.00000
    130     -32.6825      1.00000
    131     -32.6779      1.00000
    132     -32.6741      1.00000
    133     -32.6706      1.00000
    134     -32.6638      1.00000
    135     -32.6385      1.00000
    136     -32.6316      1.00000
    137     -32.6156      1.00000
    138     -32.6019      1.00000
    139     -32.5690      1.00000
    140     -32.5636      1.00000
    141     -26.6141      1.00000
    142     -17.1677      1.00000
    143     -16.8084      1.00000
    144     -16.7990      1.00000
    145     -16.7682      1.00000
    146     -16.7021      1.00000
    147     -16.5838      1.00000
    148     -16.5724      1.00000
    149     -16.5221      1.00000
    150     -16.4998      1.00000
    151     -16.4660      1.00000
    152     -16.4270      1.00000
    153     -16.2790      1.00000
    154     -16.2362      1.00000
    155     -16.2200      1.00000
    156     -16.1228      1.00000
    157     -16.0976      1.00000
    158     -16.0492      1.00000
    159     -15.9786      1.00000
    160     -15.9700      1.00000
    161     -15.9608      1.00000
    162     -15.9531      1.00000
    163     -15.9512      1.00000
    164     -15.9454      1.00000
    165     -15.9088      1.00000
    166     -15.9072      1.00000
    167     -15.8974      1.00000
    168     -15.8827      1.00000
    169     -15.8714      1.00000
    170     -15.8643      1.00000
    171     -15.8565      1.00000
    172     -15.8482      1.00000
    173     -15.8416      1.00000
    174     -15.8315      1.00000
    175     -15.8093      1.00000
    176     -15.8061      1.00000
    177     -15.7801      1.00000
    178     -15.7524      1.00000
    179     -15.6990      1.00000
    180     -15.6661      1.00000
    181     -15.6603      1.00000
    182     -15.6473      1.00000
    183     -15.6396      1.00000
    184     -15.6335      1.00000
    185     -15.6301      1.00000
    186     -15.6057      1.00000
    187     -15.5758      1.00000
    188     -15.5613      1.00000
    189     -15.5558      1.00000
    190     -15.5427      1.00000
    191     -15.5307      1.00000
    192     -15.5283      1.00000
    193     -15.5162      1.00000
    194     -15.4989      1.00000
    195     -15.4829      1.00000
    196     -15.4764      1.00000
    197     -15.4641      1.00000
    198     -15.4583      1.00000
    199     -15.4469      1.00000
    200     -15.4379      1.00000
    201     -15.4287      1.00000
    202     -15.4112      1.00000
    203     -15.4014      1.00000
    204     -15.3722      1.00000
    205     -15.3471      1.00000
    206     -15.3344      1.00000
    207     -15.3029      1.00000
    208     -15.1664      1.00000
    209     -15.1051      1.00000
    210     -15.0732      1.00000
    211     -15.0400      1.00000
    212     -13.2775      1.00000
    213      -6.4819      1.00000
    214      -6.1098      1.00000
    215      -4.3238      1.00000
    216      -3.0479      1.00000
    217      -3.0161      1.00000
    218      -3.0132      1.00000
    219      -2.9842      1.00000
    220      -2.9776      1.00000
    221      -2.9680      1.00000
    222      -2.9658      1.00000
    223      -2.9574      1.00000
    224      -2.9232      1.00000
    225      -2.9030      1.00000
    226      -2.9002      1.00000
    227      -2.8868      1.00000
    228      -2.8481      1.00000
    229      -2.8469      1.00000
    230      -2.8420      1.00000
    231      -2.8033      1.00000
    232      -2.7697      1.00000
    233      -2.7477      1.00000
    234      -2.7317      1.00000
    235      -2.6412      1.00000
    236      -2.5102      1.00000
    237      -2.5017      1.00000
    238      -2.4298      1.00000
    239      -2.3727      1.00000
    240      -2.3698      1.00000
    241      -2.3250      1.00000
    242      -2.3181      1.00000
    243      -2.2644      1.00000
    244      -2.1696      1.00000
    245      -2.1478      1.00000
    246      -2.1347      1.00000
    247      -2.0917      1.00000
    248      -1.9840      1.00000
    249      -1.9807      1.00000
    250      -1.9771      1.00000
    251      -1.9334      1.00000
    252      -1.9297      1.00000
    253      -1.9210      1.00000
    254      -1.9116      1.00000
    255      -1.9062      1.00000
    256      -1.9033      1.00000
    257      -1.8868      1.00000
    258      -1.8821      1.00000
    259      -1.8660      1.00000
    260      -1.8581      1.00000
    261      -1.8316      1.00000
    262      -1.8120      1.00000
    263      -1.7808      1.00000
    264      -1.7792      1.00000
    265      -1.7605      1.00000
    266      -1.7439      1.00000
    267      -1.7186      1.00000
    268      -1.7112      1.00000
    269      -1.7003      1.00000
    270      -1.6637      1.00000
    271      -1.6514      1.00000
    272      -1.6405      1.00000
    273      -1.6393      1.00000
    274      -1.6076      1.00000
    275      -1.5946      1.00000
    276      -1.5758      1.00000
    277      -1.5646      1.00000
    278      -1.4588      1.00000
    279      -1.4373      1.00000
    280      -1.4219      1.00000
    281      -1.4113      1.00000
    282      -1.3616      1.00000
    283      -1.3541      1.00000
    284      -1.3193      1.00000
    285      -1.2969      1.00000
    286      -1.2913      1.00000
    287      -1.2613      1.00000
    288      -1.2564      1.00000
    289      -1.2324      1.00000
    290      -1.2251      1.00000
    291      -1.2175      1.00000
    292      -1.2111      1.00000
    293      -1.1851      1.00000
    294      -1.1754      1.00000
    295      -1.1575      1.00000
    296      -1.1490      1.00000
    297      -1.1276      1.00000
    298      -1.1234      1.00000
    299      -1.1080      1.00000
    300      -1.0998      1.00000
    301      -1.0831      1.00000
    302      -1.0786      1.00000
    303      -1.0624      1.00000
    304      -1.0532      1.00000
    305      -1.0375      1.00000
    306      -1.0225      1.00000
    307      -1.0159      1.00000
    308      -0.9945      1.00000
    309      -0.9725      1.00000
    310      -0.9558      1.00000
    311      -0.9513      1.00000
    312      -0.9492      1.00000
    313      -0.9474      1.00000
    314      -0.9127      1.00000
    315      -0.9054      1.00000
    316      -0.8988      1.00000
    317      -0.8403      1.00000
    318      -0.8186      1.00000
    319      -0.7979      1.00000
    320      -0.7554      1.00000
    321      -0.7132      1.00000
    322      -0.7090      1.00000
    323      -0.6295      1.00000
    324      -0.5953      1.00000
    325      -0.5462      1.00000
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    566      10.1982      0.00000
    567      10.2145      0.00000
    568      10.2284      0.00000
 Fermi energy:         2.3977385645

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4894      1.00000
      2     -58.4792      1.00000
      3     -58.4654      1.00000
      4     -58.4648      1.00000
      5     -58.4591      1.00000
      6     -58.4559      1.00000
      7     -58.4452      1.00000
      8     -58.4440      1.00000
      9     -58.4428      1.00000
     10     -58.4382      1.00000
     11     -58.4355      1.00000
     12     -58.4323      1.00000
     13     -58.4319      1.00000
     14     -58.4161      1.00000
     15     -58.4143      1.00000
     16     -58.4125      1.00000
     17     -58.4107      1.00000
     18     -58.3980      1.00000
     19     -58.3947      1.00000
     20     -58.3924      1.00000
     21     -58.3904      1.00000
     22     -58.3837      1.00000
     23     -58.3667      1.00000
     24     -58.3654      1.00000
     25     -58.3370      1.00000
     26     -58.3314      1.00000
     27     -58.3293      1.00000
     28     -58.1261      1.00000
     29     -58.1243      1.00000
     30     -58.0915      1.00000
     31     -58.0894      1.00000
     32     -58.0715      1.00000
     33     -58.0610      1.00000
     34     -58.0354      1.00000
     35     -58.0273      1.00000
     36     -33.3124      1.00000
     37     -33.2900      1.00000
     38     -33.2779      1.00000
     39     -33.2609      1.00000
     40     -33.2572      1.00000
     41     -33.2550      1.00000
     42     -33.2336      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2086      1.00000
     46     -33.2049      1.00000
     47     -33.2032      1.00000
     48     -33.1995      1.00000
     49     -33.1916      1.00000
     50     -33.1841      1.00000
     51     -33.1704      1.00000
     52     -33.1639      1.00000
     53     -33.1597      1.00000
     54     -33.1494      1.00000
     55     -33.1400      1.00000
     56     -33.1328      1.00000
     57     -33.1219      1.00000
     58     -33.1180      1.00000
     59     -33.1152      1.00000
     60     -33.1131      1.00000
     61     -33.1085      1.00000
     62     -33.0976      1.00000
     63     -33.0916      1.00000
     64     -33.0903      1.00000
     65     -33.0851      1.00000
     66     -33.0820      1.00000
     67     -33.0705      1.00000
     68     -33.0700      1.00000
     69     -33.0693      1.00000
     70     -33.0640      1.00000
     71     -33.0633      1.00000
     72     -33.0507      1.00000
     73     -33.0502      1.00000
     74     -33.0484      1.00000
     75     -33.0451      1.00000
     76     -33.0388      1.00000
     77     -33.0384      1.00000
     78     -33.0336      1.00000
     79     -33.0296      1.00000
     80     -33.0269      1.00000
     81     -33.0228      1.00000
     82     -33.0221      1.00000
     83     -33.0140      1.00000
     84     -33.0113      1.00000
     85     -33.0067      1.00000
     86     -32.9989      1.00000
     87     -32.9972      1.00000
     88     -32.9921      1.00000
     89     -32.9915      1.00000
     90     -32.9869      1.00000
     91     -32.9777      1.00000
     92     -32.9703      1.00000
     93     -32.9665      1.00000
     94     -32.9596      1.00000
     95     -32.9567      1.00000
     96     -32.9489      1.00000
     97     -32.9485      1.00000
     98     -32.9429      1.00000
     99     -32.9411      1.00000
    100     -32.9359      1.00000
    101     -32.9303      1.00000
    102     -32.9229      1.00000
    103     -32.9179      1.00000
    104     -32.9144      1.00000
    105     -32.9121      1.00000
    106     -32.9046      1.00000
    107     -32.9033      1.00000
    108     -32.9006      1.00000
    109     -32.8882      1.00000
    110     -32.8865      1.00000
    111     -32.8834      1.00000
    112     -32.8801      1.00000
    113     -32.8776      1.00000
    114     -32.8671      1.00000
    115     -32.8626      1.00000
    116     -32.8577      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8446      1.00000
    120     -32.8193      1.00000
    121     -32.7926      1.00000
    122     -32.7712      1.00000
    123     -32.7692      1.00000
    124     -32.7648      1.00000
    125     -32.7161      1.00000
    126     -32.7129      1.00000
    127     -32.6954      1.00000
    128     -32.6932      1.00000
    129     -32.6919      1.00000
    130     -32.6826      1.00000
    131     -32.6780      1.00000
    132     -32.6738      1.00000
    133     -32.6708      1.00000
    134     -32.6637      1.00000
    135     -32.6394      1.00000
    136     -32.6308      1.00000
    137     -32.6159      1.00000
    138     -32.6017      1.00000
    139     -32.5693      1.00000
    140     -32.5632      1.00000
    141     -26.6137      1.00000
    142     -17.1676      1.00000
    143     -16.8083      1.00000
    144     -16.7989      1.00000
    145     -16.7683      1.00000
    146     -16.7021      1.00000
    147     -16.5836      1.00000
    148     -16.5724      1.00000
    149     -16.5222      1.00000
    150     -16.4998      1.00000
    151     -16.4660      1.00000
    152     -16.4269      1.00000
    153     -16.2789      1.00000
    154     -16.2362      1.00000
    155     -16.2201      1.00000
    156     -16.1229      1.00000
    157     -16.0977      1.00000
    158     -16.0492      1.00000
    159     -15.9783      1.00000
    160     -15.9701      1.00000
    161     -15.9607      1.00000
    162     -15.9525      1.00000
    163     -15.9516      1.00000
    164     -15.9456      1.00000
    165     -15.9089      1.00000
    166     -15.9071      1.00000
    167     -15.8974      1.00000
    168     -15.8825      1.00000
    169     -15.8713      1.00000
    170     -15.8645      1.00000
    171     -15.8565      1.00000
    172     -15.8484      1.00000
    173     -15.8415      1.00000
    174     -15.8315      1.00000
    175     -15.8095      1.00000
    176     -15.8059      1.00000
    177     -15.7800      1.00000
    178     -15.7524      1.00000
    179     -15.6991      1.00000
    180     -15.6661      1.00000
    181     -15.6602      1.00000
    182     -15.6473      1.00000
    183     -15.6395      1.00000
    184     -15.6334      1.00000
    185     -15.6302      1.00000
    186     -15.6057      1.00000
    187     -15.5759      1.00000
    188     -15.5610      1.00000
    189     -15.5557      1.00000
    190     -15.5428      1.00000
    191     -15.5307      1.00000
    192     -15.5284      1.00000
    193     -15.5161      1.00000
    194     -15.4988      1.00000
    195     -15.4829      1.00000
    196     -15.4765      1.00000
    197     -15.4641      1.00000
    198     -15.4582      1.00000
    199     -15.4468      1.00000
    200     -15.4379      1.00000
    201     -15.4286      1.00000
    202     -15.4116      1.00000
    203     -15.4014      1.00000
    204     -15.3722      1.00000
    205     -15.3469      1.00000
    206     -15.3345      1.00000
    207     -15.3029      1.00000
    208     -15.1667      1.00000
    209     -15.1077      1.00000
    210     -15.0710      1.00000
    211     -15.0398      1.00000
    212     -13.2769      1.00000
    213      -6.4900      1.00000
    214      -6.1113      1.00000
    215      -4.3115      1.00000
    216      -3.0482      1.00000
    217      -3.0162      1.00000
    218      -3.0132      1.00000
    219      -2.9844      1.00000
    220      -2.9776      1.00000
    221      -2.9678      1.00000
    222      -2.9658      1.00000
    223      -2.9573      1.00000
    224      -2.9234      1.00000
    225      -2.9030      1.00000
    226      -2.9002      1.00000
    227      -2.8867      1.00000
    228      -2.8480      1.00000
    229      -2.8469      1.00000
    230      -2.8420      1.00000
    231      -2.8033      1.00000
    232      -2.7698      1.00000
    233      -2.7479      1.00000
    234      -2.7316      1.00000
    235      -2.6412      1.00000
    236      -2.5107      1.00000
    237      -2.5013      1.00000
    238      -2.4297      1.00000
    239      -2.3728      1.00000
    240      -2.3694      1.00000
    241      -2.3248      1.00000
    242      -2.3182      1.00000
    243      -2.2640      1.00000
    244      -2.1698      1.00000
    245      -2.1478      1.00000
    246      -2.1341      1.00000
    247      -2.0921      1.00000
    248      -1.9839      1.00000
    249      -1.9795      1.00000
    250      -1.9779      1.00000
    251      -1.9332      1.00000
    252      -1.9296      1.00000
    253      -1.9211      1.00000
    254      -1.9112      1.00000
    255      -1.9060      1.00000
    256      -1.9029      1.00000
    257      -1.8869      1.00000
    258      -1.8821      1.00000
    259      -1.8660      1.00000
    260      -1.8581      1.00000
    261      -1.8315      1.00000
    262      -1.8118      1.00000
    263      -1.7809      1.00000
    264      -1.7790      1.00000
    265      -1.7606      1.00000
    266      -1.7437      1.00000
    267      -1.7186      1.00000
    268      -1.7111      1.00000
    269      -1.7005      1.00000
    270      -1.6640      1.00000
    271      -1.6513      1.00000
    272      -1.6399      1.00000
    273      -1.6392      1.00000
    274      -1.6077      1.00000
    275      -1.5945      1.00000
    276      -1.5757      1.00000
    277      -1.5651      1.00000
    278      -1.4592      1.00000
    279      -1.4368      1.00000
    280      -1.4225      1.00000
    281      -1.4109      1.00000
    282      -1.3615      1.00000
    283      -1.3544      1.00000
    284      -1.3192      1.00000
    285      -1.2969      1.00000
    286      -1.2913      1.00000
    287      -1.2612      1.00000
    288      -1.2567      1.00000
    289      -1.2323      1.00000
    290      -1.2253      1.00000
    291      -1.2171      1.00000
    292      -1.2117      1.00000
    293      -1.1851      1.00000
    294      -1.1754      1.00000
    295      -1.1574      1.00000
    296      -1.1492      1.00000
    297      -1.1266      1.00000
    298      -1.1246      1.00000
    299      -1.1075      1.00000
    300      -1.1003      1.00000
    301      -1.0830      1.00000
    302      -1.0784      1.00000
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    315      -0.9063      1.00000
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    345       0.0595      1.00000
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    350       0.2878      1.00000
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    352       0.3545      1.00000
    353       0.3802      1.00000
    354       0.4010      1.00000
    355       0.4133      1.00000
    356       0.4443      1.00000
    357       0.4628      1.00000
    358       0.4907      1.00000
    359       0.4916      1.00000
    360       0.5377      1.00000
    361       0.5507      1.00000
    362       0.5601      1.00000
    363       0.5932      1.00000
    364       0.6297      1.00000
    365       0.6484      1.00000
    366       0.6672      1.00000
    367       0.6889      1.00000
    368       0.7172      1.00000
    369       0.7263      1.00000
    370       0.7474      1.00000
    371       0.7813      1.00000
    372       0.8001      1.00000
    373       0.8284      1.00000
    374       0.8449      1.00000
    375       0.9284      1.00000
    376       0.9359      1.00000
    377       0.9901      1.00000
    378       1.0338      1.00000
    379       1.0670      1.00000
    380       1.0786      1.00000
    381       1.0867      1.00000
    382       1.1330      1.00000
    383       1.1612      1.00000
    384       1.1837      1.00000
    385       1.1934      1.00000
    386       1.2208      1.00000
    387       1.2463      1.00000
    388       1.2625      1.00000
    389       1.2970      1.00000
    390       1.2987      1.00000
    391       1.3129      1.00000
    392       1.3240      1.00000
    393       1.3655      1.00000
    394       1.3709      1.00000
    395       1.3721      1.00000
    396       1.3904      1.00000
    397       1.3946      1.00000
    398       1.3994      1.00000
    399       1.4148      1.00000
    400       1.4233      1.00000
    401       1.4385      1.00000
    402       1.4449      1.00000
    403       1.4506      1.00000
    404       1.4853      1.00000
    405       1.5095      1.00000
    406       1.5452      1.00000
    407       1.5625      1.00000
    408       1.5925      1.00000
    409       1.6237      1.00000
    410       1.6482      1.00000
    411       1.6623      1.00000
    412       1.6772      1.00000
    413       1.7794      1.00000
    414       1.8627      1.00000
    415       1.9060      1.00000
    416       1.9423      1.00000
    417       1.9605      1.00000
    418       1.9744      1.00000
    419       1.9832      1.00000
    420       1.9883      1.00000
    421       2.0069      1.00000
    422       2.0254      1.00000
    423       2.0851      1.00000
    424       2.1319      1.00000
    425       2.1386      1.00000
    426       2.1574      1.00000
    427       5.0465      0.00000
    428       6.0204      0.00000
    429       6.3603      0.00000
    430       6.4582      0.00000
    431       6.7504      0.00000
    432       6.8932      0.00000
    433       6.9078      0.00000
    434       6.9257      0.00000
    435       6.9503      0.00000
    436       6.9595      0.00000
    437       6.9666      0.00000
    438       6.9781      0.00000
    439       6.9921      0.00000
    440       7.0581      0.00000
    441       7.0904      0.00000
    442       7.0942      0.00000
    443       7.1004      0.00000
    444       7.1128      0.00000
    445       7.1155      0.00000
    446       7.1326      0.00000
    447       7.1398      0.00000
    448       7.1535      0.00000
    449       7.1558      0.00000
    450       7.1748      0.00000
    451       7.1895      0.00000
    452       7.1997      0.00000
    453       7.2093      0.00000
    454       7.2277      0.00000
    455       7.2618      0.00000
    456       7.2667      0.00000
    457       7.2732      0.00000
    458       7.2768      0.00000
    459       7.2905      0.00000
    460       7.3061      0.00000
    461       7.3248      0.00000
    462       7.3535      0.00000
    463       7.3607      0.00000
    464       7.3896      0.00000
    465       7.3993      0.00000
    466       7.4251      0.00000
    467       7.4331      0.00000
    468       7.4416      0.00000
    469       7.4651      0.00000
    470       7.4698      0.00000
    471       7.4889      0.00000
    472       7.5080      0.00000
    473       7.5115      0.00000
    474       7.5402      0.00000
    475       7.5548      0.00000
    476       7.5619      0.00000
    477       7.5756      0.00000
    478       7.5965      0.00000
    479       7.6064      0.00000
    480       7.6109      0.00000
    481       7.6236      0.00000
    482       7.6282      0.00000
    483       7.6650      0.00000
    484       7.6741      0.00000
    485       7.6903      0.00000
    486       7.7194      0.00000
    487       7.7378      0.00000
    488       7.7639      0.00000
    489       7.7796      0.00000
    490       7.8673      0.00000
    491       7.8751      0.00000
    492       7.8795      0.00000
    493       7.8849      0.00000
    494       7.9105      0.00000
    495       7.9185      0.00000
    496       7.9533      0.00000
    497       7.9624      0.00000
    498       7.9685      0.00000
    499       7.9813      0.00000
    500       7.9942      0.00000
    501       8.0180      0.00000
    502       8.0417      0.00000
    503       8.0560      0.00000
    504       8.1068      0.00000
    505       8.1692      0.00000
    506       8.2443      0.00000
    507       8.2813      0.00000
    508       8.2867      0.00000
    509       8.3010      0.00000
    510       8.3421      0.00000
    511       8.3447      0.00000
    512       8.3801      0.00000
    513       8.3831      0.00000
    514       8.3878      0.00000
    515       8.4081      0.00000
    516       8.4288      0.00000
    517       8.4604      0.00000
    518       8.4738      0.00000
    519       8.4836      0.00000
    520       8.5057      0.00000
    521       8.5754      0.00000
    522       8.5955      0.00000
    523       8.5962      0.00000
    524       8.6538      0.00000
    525       8.6623      0.00000
    526       8.7350      0.00000
    527       8.8291      0.00000
    528       8.8458      0.00000
    529       8.8796      0.00000
    530       8.9002      0.00000
    531       8.9481      0.00000
    532       8.9816      0.00000
    533       9.0104      0.00000
    534       9.0255      0.00000
    535       9.0555      0.00000
    536       9.1119      0.00000
    537       9.1545      0.00000
    538       9.1921      0.00000
    539       9.1955      0.00000
    540       9.2224      0.00000
    541       9.2338      0.00000
    542       9.2635      0.00000
    543       9.2731      0.00000
    544       9.3521      0.00000
    545       9.3632      0.00000
    546       9.5026      0.00000
    547       9.5348      0.00000
    548       9.6921      0.00000
    549       9.7127      0.00000
    550       9.7870      0.00000
    551       9.8241      0.00000
    552       9.8251      0.00000
    553       9.8518      0.00000
    554       9.8888      0.00000
    555       9.9005      0.00000
    556       9.9188      0.00000
    557       9.9387      0.00000
    558       9.9637      0.00000
    559       9.9843      0.00000
    560      10.0127      0.00000
    561      10.0647      0.00000
    562      10.0676      0.00000
    563      10.0958      0.00000
    564      10.1442      0.00000
    565      10.1615      0.00000
    566      10.1981      0.00000
    567      10.2143      0.00000
    568      10.2292      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.004   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.004  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.013   0.003  -0.044   0.516  -0.293   0.009  -0.315   0.028  -0.321   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.212   0.010   0.452  -0.018   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.019  -0.032
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.006
 -0.003  -0.044   0.005   0.002   0.020   0.029   0.010   0.045   3.162  -0.067   0.076   0.584   0.181  -1.887   0.040  -0.052
  0.038   0.516  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.067   4.297  -0.610  -0.048  -1.332   0.040  -2.674   0.381
 -0.015  -0.293   0.043   0.017  -0.002   0.212   0.054  -0.010   0.076  -0.610   8.540   0.053   0.523  -0.053   0.377  -5.562
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.048   0.053   3.255   0.056  -0.372   0.029  -0.036
 -0.032  -0.315   0.093   0.062  -0.003   0.452   0.301  -0.013   0.181  -1.332   0.523   0.056  10.447  -0.124   0.866  -0.362
  0.003   0.028  -0.005  -0.002  -0.019  -0.018  -0.006  -0.035  -1.887   0.040  -0.053  -0.372  -0.124   1.132  -0.025   0.037
 -0.034  -0.321   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.040  -2.674   0.377   0.029   0.866  -0.025   1.690  -0.248
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.032   0.006  -0.052   0.381  -5.562  -0.036  -0.362   0.037  -0.248   3.665
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.029  -0.036  -2.068  -0.037   0.241  -0.018   0.025
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.208   0.009  -0.124   0.864  -0.363  -0.037  -6.925   0.087  -0.580   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.697  10.246
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.326   1.770  10.348
   10        2.235   6.314   1.673  10.221
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.625  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.618  10.160
   23        2.228   6.316   1.615  10.160
   24        2.233   6.327   1.648  10.209
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.215
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.232   6.324   1.623  10.179
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.130
   42        1.575   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.348   0.000   4.967
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.124
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.620   3.343   0.000   4.963
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.552   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.121
   93        1.576   3.552   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.300  57.821 725.953



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.001
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.007   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1185: real time    0.1185
    FORLOC:  cpu time    0.0328: real time    0.0328
    FORHF :  cpu time  115.5949: real time  116.6833
    FORNL :  cpu time    0.8433: real time    0.8591
    STRESS:  cpu time    2.4905: real time    2.4948
    FORCOR:  cpu time    0.3461: real time    0.3465
    FORHAR:  cpu time    0.0448: real time    0.0449
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.12841-21475.35268-14971.81395   210.58698   312.07099   299.52535
  Hartree  7279.73810  7282.50374 11517.03329    88.37626   193.57963   187.38867
  E(xc)   -3311.06170 -3311.06118 -3309.95679     0.37544     0.23098     0.21438
  Local     -85.85386   -89.79869-10774.57066  -275.50866  -497.46904  -479.17486
  n-local -1039.65852 -1039.48559 -1036.39179    -2.52731    -2.44424    -2.38955
  augment  2306.35686  2306.28104  2302.10616    -1.31579     0.26916     0.26016
  Kinetic 15836.74488 15836.21751 15789.62929   -19.28459    -4.15154    -3.77857
  Fock    -2681.61594 -2681.43023 -2681.33058    -0.66002    -1.03329    -1.00306
  -------------------------------------------------------------------------------------
  Total      -2.23537    -2.88285     3.94820     0.04232     1.05265     1.04252
  in kB      -2.91690    -3.76180     5.15197     0.05522     1.37359     1.36037
  external pressure =       -0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.117E+02 0.891E+02 -.464E+01   0.117E+02 -.899E+02 0.491E+01   0.937E-01 -.267E+01 -.557E+00   0.281E-02 0.102E-02 -.163E-02
   0.147E+02 -.193E+03 0.161E+02   -.149E+02 0.190E+03 -.176E+02   -.518E-01 -.207E+01 -.158E+01   0.211E-02 0.897E-03 -.758E-03
   0.192E+03 -.157E+02 -.178E+02   -.189E+03 0.159E+02 0.193E+02   0.204E+01 0.444E-01 0.157E+01   -.519E-02 0.324E-02 -.183E-02
   0.311E+02 0.531E+02 0.243E+01   -.312E+02 -.531E+02 -.241E+01   0.217E-01 -.258E-01 0.113E+00   -.332E-02 -.267E-03 -.408E-03
   0.446E+02 -.452E+02 -.985E-01   -.443E+02 0.450E+02 0.794E-01   0.322E+00 -.296E+00 0.259E-01   -.391E-02 0.147E-02 -.223E-02
   -.899E+02 0.950E+01 0.163E+01   0.908E+02 -.950E+01 -.203E+01   0.261E+01 -.482E-01 0.489E+00   -.186E-02 0.537E-03 0.236E-02
   -.172E+02 0.156E+02 0.145E+01   0.175E+02 -.159E+02 -.144E+01   0.315E+00 -.282E+00 0.384E-01   0.131E-02 0.654E-03 0.720E-03
   -.527E+02 -.301E+02 -.173E+01   0.528E+02 0.302E+02 0.171E+01   0.287E-01 0.261E-01 -.639E-01   0.716E-03 0.126E-02 0.152E-02
   0.151E+02 0.975E+01 -.295E+03   -.155E+02 -.899E+01 0.292E+03   -.349E+00 0.153E+01 -.157E+01   0.206E-02 0.187E-02 -.180E-02
   -.163E+01 0.785E+02 -.150E+03   0.148E+01 -.805E+02 0.151E+03   -.107E+00 -.169E+01 0.117E+01   0.165E-02 0.382E-02 -.605E-02
   -.185E+01 -.104E+03 -.417E+02   0.158E+01 0.101E+03 0.407E+02   -.231E+00 -.233E+01 -.140E+00   0.739E-02 0.170E-02 -.181E-02
   0.458E+02 -.308E+02 -.451E+02   -.458E+02 0.308E+02 0.454E+02   -.150E+00 0.822E-02 0.134E+00   -.399E-02 0.312E-02 -.107E-02
   0.437E+02 0.292E+02 -.624E+02   -.439E+02 -.293E+02 0.622E+02   -.120E-01 -.161E+00 -.353E+00   -.499E-02 0.161E-02 -.153E-02
   0.236E+02 0.477E+01 -.188E+02   -.235E+02 -.479E+01 0.188E+02   0.481E-01 -.893E-01 -.260E-01   0.603E-02 0.626E-03 -.278E-03
   -.473E+02 -.212E+02 -.300E+02   0.472E+02 0.212E+02 0.305E+02   -.297E-01 0.160E-02 0.349E+00   -.246E-02 0.251E-02 -.279E-02
   -.211E+02 0.211E+02 -.329E+02   0.213E+02 -.212E+02 0.328E+02   0.804E-01 -.137E+00 -.115E+00   -.428E-02 -.111E-02 0.343E-02
   -.247E+02 -.551E-01 -.114E+02   0.247E+02 0.578E-01 0.115E+02   -.894E-01 -.119E+00 0.114E+00   0.832E-02 0.269E-02 0.837E-03
   0.301E+02 -.318E+02 0.281E+00   -.293E+02 0.310E+02 -.322E+00   0.606E+00 -.621E+00 -.387E-01   -.538E-02 0.366E-03 0.658E-04
   -.499E+00 0.192E+02 0.579E+01   -.578E-01 -.183E+02 -.538E+01   -.927E+00 0.589E+00 0.289E+00   -.207E-02 -.683E-03 0.115E-02
   0.237E+02 -.430E+01 -.423E+01   -.236E+02 0.424E+01 0.419E+01   0.826E-01 -.117E+00 0.108E+00   0.706E-03 0.543E-03 -.323E-03
   0.681E+01 -.231E+02 0.392E+01   -.677E+01 0.231E+02 -.390E+01   0.142E+00 -.537E-01 -.170E+00   -.377E-02 -.292E-03 -.667E-03
   0.320E+01 0.230E+02 0.170E+02   -.333E+01 -.228E+02 -.168E+02   -.129E+00 0.199E+00 0.147E+00   -.229E-02 0.214E-02 -.184E-02
   0.166E+01 0.491E-02 0.576E+00   -.156E+01 -.963E-01 -.548E+00   0.916E-01 -.130E-01 0.241E-01   0.832E-04 -.131E-02 0.118E-02
   -.187E+02 -.344E+00 -.450E+01   0.178E+02 0.911E+00 0.409E+01   -.669E+00 0.817E+00 -.251E+00   0.243E-02 -.135E-03 0.604E-03
   -.301E+01 0.342E+01 0.204E+00   0.324E+01 -.366E+01 -.208E+00   0.137E+00 -.204E+00 0.312E-02   -.228E-02 0.204E-02 0.871E-03
   -.228E+02 -.156E+01 -.178E+02   0.226E+02 0.166E+01 0.176E+02   -.177E+00 0.574E-01 -.164E+00   0.338E-02 0.948E-03 0.214E-02
   -.106E+02 -.145E+02 0.295E+03   0.984E+01 0.149E+02 -.292E+03   -.145E+01 0.328E+00 0.147E+01   -.375E-03 -.196E-02 0.209E-02
   0.207E+02 0.486E+02 0.316E+02   -.207E+02 -.486E+02 -.321E+02   0.423E-01 0.107E-01 -.345E+00   0.221E-02 -.211E-02 0.278E-02
   0.292E+02 -.470E+02 0.455E+02   -.292E+02 0.470E+02 -.457E+02   -.200E-01 0.659E-01 -.147E+00   0.413E-02 -.161E-02 0.390E-02
   0.109E+03 0.126E+01 0.413E+02   -.106E+03 -.103E+01 -.403E+02   0.247E+01 0.231E+00 0.911E-01   -.541E-02 -.201E-02 0.321E-02
   0.790E+00 0.252E+02 0.106E+02   -.782E+00 -.252E+02 -.106E+02   0.147E+00 0.545E-01 -.139E+00   -.244E-02 -.296E-02 0.844E-03
   -.460E+01 -.249E+02 0.182E+02   0.463E+01 0.248E+02 -.182E+02   0.573E-01 -.121E+00 0.200E-02   0.245E-02 -.769E-03 0.791E-03
   -.822E+02 0.183E+01 0.148E+03   0.841E+02 -.169E+01 -.149E+03   0.169E+01 0.787E-01 -.120E+01   -.210E-02 -.424E-02 0.462E-02
   -.217E+02 0.211E+02 0.330E+02   0.219E+02 -.213E+02 -.329E+02   0.267E+00 -.171E+00 0.823E-01   0.236E-02 -.583E-02 0.119E-02
   -.297E+02 -.398E+02 0.628E+02   0.298E+02 0.400E+02 -.626E+02   0.158E+00 0.988E-01 0.383E+00   0.627E-02 -.354E-02 0.139E-02
   0.910E+01 0.821E+01 -.134E+03   -.938E+01 -.731E+01 0.138E+03   0.248E+00 -.775E+00 -.349E+01   0.883E-04 -.668E-03 -.679E-02
   0.726E+00 0.931E+02 0.770E+02   -.801E+00 -.102E+03 -.841E+02   0.585E-01 0.789E+01 0.619E+01   0.136E-02 -.238E-04 -.188E-02
   0.918E+01 -.380E+02 0.675E+02   -.921E+01 0.357E+02 -.758E+02   0.268E-01 0.204E+01 0.722E+01   0.196E-03 -.155E-02 -.915E-03
   0.506E+02 -.427E+01 0.627E+02   -.518E+02 0.426E+01 -.702E+02   0.996E+00 0.135E-02 0.653E+01   -.372E-02 0.181E-02 -.135E-02
   0.108E+02 0.184E+02 0.855E+02   -.104E+02 -.190E+02 -.926E+02   -.318E+00 0.513E+00 0.625E+01   -.402E-04 -.621E-03 -.226E-02
   0.770E+01 -.101E+02 0.882E+02   -.679E+01 0.990E+01 -.956E+02   -.790E+00 0.151E+00 0.643E+01   -.546E-03 -.351E-03 0.159E-02
   -.323E+02 0.437E+01 0.725E+02   0.324E+02 -.442E+01 -.794E+02   -.785E-01 0.378E-01 0.604E+01   0.164E-03 0.887E-03 -.420E-03
   -.112E+02 0.145E+02 0.938E+02   0.112E+02 -.151E+02 -.101E+03   -.642E-01 0.576E+00 0.643E+01   0.290E-02 0.435E-03 0.110E-02
   -.154E+02 -.120E+02 0.926E+02   0.151E+02 0.119E+02 -.100E+03   0.318E+00 0.111E+00 0.665E+01   0.480E-02 0.305E-03 0.545E-03
   0.182E+03 0.798E+02 -.828E+01   -.222E+03 -.117E+03 0.352E+01   0.351E+02 0.320E+02 0.412E+01   0.152E-02 -.485E-02 -.507E-02
   -.262E+02 0.276E+03 -.177E+03   0.270E+02 -.295E+03 0.190E+03   -.664E+00 0.165E+02 -.110E+02   0.110E-02 -.505E-03 -.243E-02
   -.785E+00 0.544E+02 -.747E+02   0.880E+00 -.641E+02 0.798E+02   -.786E-01 0.851E+01 -.442E+01   -.336E-03 0.238E-02 -.166E-02
   0.633E+02 -.303E+02 -.122E+03   -.657E+02 0.296E+02 0.130E+03   0.215E+01 0.630E+00 -.688E+01   -.271E-02 0.981E-03 -.304E-02
   0.847E+02 0.379E+02 -.121E+03   -.879E+02 -.374E+02 0.128E+03   0.275E+01 -.459E+00 -.615E+01   -.769E-02 -.475E-03 -.168E-02
   0.185E+02 0.900E+01 -.101E+03   -.192E+02 -.986E+01 0.108E+03   0.615E+00 0.750E+00 -.643E+01   0.289E-03 -.243E-03 -.130E-02
   -.332E+02 -.234E+02 -.108E+03   0.320E+02 0.239E+02 0.116E+03   0.104E+01 -.507E+00 -.673E+01   -.355E-02 0.315E-02 0.122E-02
   -.185E+02 0.278E+02 -.102E+03   0.175E+02 -.285E+02 0.109E+03   0.941E+00 0.588E+00 -.601E+01   -.119E-02 -.126E-02 -.249E-02
   -.155E+02 0.316E+01 -.106E+03   0.156E+02 -.381E+01 0.113E+03   -.126E+00 0.570E+00 -.675E+01   0.241E-02 0.253E-02 0.164E-02
   -.105E+02 -.911E+01 0.138E+03   0.969E+01 0.938E+01 -.142E+03   0.747E+00 -.229E+00 0.389E+01   0.228E-02 -.242E-02 0.330E-02
   -.638E+01 0.321E+02 -.703E+02   0.665E+01 -.322E+02 0.771E+02   -.240E+00 0.407E-01 -.590E+01   0.127E-02 -.277E-02 -.200E-03
   0.395E+01 -.495E+02 -.622E+02   -.393E+01 0.506E+02 0.696E+02   -.221E-01 -.949E+00 -.648E+01   0.800E-03 0.115E-02 0.254E-02
   0.360E+02 -.855E+01 -.671E+02   -.334E+02 0.846E+01 0.753E+02   -.234E+01 0.836E-01 -.718E+01   -.333E-02 0.157E-02 0.105E-02
   0.110E+02 0.162E+02 -.927E+02   -.106E+02 -.158E+02 0.100E+03   -.261E+00 -.329E+00 -.667E+01   -.201E-02 -.255E-02 -.495E-03
   0.103E+02 -.854E+01 -.886E+02   -.102E+02 0.765E+01 0.961E+02   -.130E+00 0.769E+00 -.648E+01   -.101E-02 -.294E-03 0.139E-02
   -.950E+02 -.923E+00 -.750E+02   0.104E+03 0.101E+01 0.819E+02   -.818E+01 -.715E-01 -.606E+01   0.705E-03 -.119E-02 0.234E-02
   -.170E+02 0.123E+02 -.952E+02   0.180E+02 -.125E+02 0.103E+03   -.824E+00 0.175E+00 -.658E+01   0.994E-03 -.315E-03 0.838E-03
   -.181E+02 -.104E+02 -.861E+02   0.187E+02 0.100E+02 0.934E+02   -.524E+00 0.283E+00 -.632E+01   -.272E-02 -.359E-02 0.114E-02
   -.831E+02 -.184E+03 0.162E+00   0.120E+03 0.225E+03 0.479E+01   -.320E+02 -.353E+02 -.427E+01   0.219E-02 0.488E-02 -.303E-02
   0.233E+02 0.339E+02 0.108E+03   -.238E+02 -.327E+02 -.115E+03   0.416E+00 -.105E+01 0.665E+01   0.167E-02 0.212E-03 0.494E-03
   0.297E+02 -.641E+02 0.121E+03   -.290E+02 0.666E+02 -.129E+03   -.652E+00 -.220E+01 0.684E+01   0.814E-03 -.618E-03 -.102E-02
   -.511E+02 0.126E+01 0.735E+02   0.606E+02 -.145E+01 -.785E+02   -.831E+01 0.167E+00 0.436E+01   -.520E-02 0.310E-02 0.178E-02
   -.400E+01 0.140E+02 0.106E+03   0.479E+01 -.141E+02 -.114E+03   -.689E+00 0.301E-01 0.681E+01   -.872E-03 -.280E-02 -.294E-03
   -.867E+01 -.185E+02 0.101E+03   0.956E+01 0.193E+02 -.109E+03   -.773E+00 -.628E+00 0.650E+01   -.135E-02 0.167E-02 0.785E-03
   -.275E+03 0.258E+02 0.177E+03   0.294E+03 -.267E+02 -.190E+03   -.164E+02 0.734E+00 0.110E+02   0.518E-03 -.156E-02 0.309E-02
   -.296E+02 0.194E+02 0.103E+03   0.304E+02 -.184E+02 -.110E+03   -.715E+00 -.829E+00 0.604E+01   0.553E-03 0.605E-04 -.209E-02
   -.387E+02 -.860E+02 0.120E+03   0.383E+02 0.893E+02 -.127E+03   0.416E+00 -.292E+01 0.610E+01   0.237E-02 0.577E-02 0.304E-02
   0.279E+01 -.479E+02 0.172E+03   -.203E+01 0.494E+02 -.181E+03   -.651E+00 -.139E+01 0.842E+01   -.139E-02 -.184E-03 0.246E-02
   -.133E+02 0.338E+02 0.163E+03   0.151E+02 -.335E+02 -.170E+03   -.153E+01 -.309E+00 0.664E+01   0.219E-02 -.617E-03 -.103E-03
   0.119E+02 0.807E+00 0.103E+03   -.121E+02 -.452E+00 -.109E+03   0.140E+00 -.321E+00 0.532E+01   0.159E-02 -.139E-02 0.238E-02
   0.339E+02 -.220E+02 0.125E+03   -.362E+02 0.221E+02 -.133E+03   0.200E+01 -.642E-01 0.706E+01   -.372E-02 0.220E-02 0.703E-03
   0.383E+02 0.143E+02 0.107E+03   -.408E+02 -.137E+02 -.113E+03   0.223E+01 -.515E+00 0.573E+01   -.466E-02 -.198E-02 0.207E-02
   -.663E+00 0.268E+01 0.103E+03   0.453E+00 -.276E+01 -.110E+03   0.183E+00 0.617E-01 0.605E+01   -.222E-02 -.225E-02 0.803E-03
   -.172E+02 -.314E+02 0.157E+03   0.163E+02 0.324E+02 -.166E+03   0.797E+00 -.942E+00 0.760E+01   -.570E-03 0.871E-03 0.306E-02
   -.522E+00 0.307E+02 0.129E+03   -.138E+01 -.314E+02 -.135E+03   0.167E+01 0.564E+00 0.557E+01   -.525E-03 -.153E-03 0.170E-02
   -.866E+01 0.104E+01 0.114E+03   0.857E+01 -.105E+01 -.122E+03   0.741E-01 0.702E-02 0.678E+01   0.359E-02 0.230E-02 -.192E-02
   -.196E+02 -.669E+01 -.133E+03   0.211E+02 0.712E+01 0.148E+03   -.126E+01 -.386E+00 -.128E+02   0.137E-02 -.667E-05 0.260E-02
   0.574E+01 0.651E+01 -.742E+02   -.557E+01 -.595E+01 0.791E+02   -.157E+00 -.491E+00 -.426E+01   0.157E-02 -.343E-03 -.145E-03
   0.119E+02 0.511E+01 -.876E+02   -.119E+02 -.636E+01 0.937E+02   0.455E-01 0.109E+01 -.536E+01   -.189E-02 -.352E-02 -.206E-02
   0.225E+02 -.720E+01 -.920E+02   -.235E+02 0.748E+01 0.100E+03   0.814E+00 -.241E+00 -.709E+01   -.238E-02 0.114E-02 -.182E-02
   -.526E+01 0.713E+01 -.914E+02   0.581E+01 -.687E+01 0.981E+02   -.485E+00 -.216E+00 -.583E+01   -.700E-04 -.448E-03 -.394E-03
   -.481E+01 -.326E+01 -.992E+02   0.516E+01 0.316E+01 0.107E+03   -.307E+00 0.882E-01 -.652E+01   -.296E-04 0.521E-03 -.648E-03
   0.108E+01 -.151E+02 -.642E+02   -.130E+01 0.165E+02 0.690E+02   0.193E+00 -.124E+01 -.425E+01   0.304E-02 -.880E-03 0.439E-03
   -.456E+01 0.103E+02 -.103E+03   0.451E+01 -.107E+02 0.111E+03   0.484E-01 0.391E+00 -.661E+01   0.177E-02 -.100E-02 0.149E-02
   -.663E+01 -.160E+02 -.116E+03   0.648E+01 0.175E+02 0.125E+03   0.123E+00 -.131E+01 -.781E+01   0.268E-02 -.971E-03 -.119E-03
   0.476E+02 -.326E+01 -.170E+03   -.493E+02 0.246E+01 0.180E+03   0.150E+01 0.696E+00 -.834E+01   -.249E-02 -.454E-03 -.880E-03
   0.306E+02 0.161E+02 -.159E+03   -.317E+02 -.152E+02 0.168E+03   0.934E+00 -.814E+00 -.767E+01   0.178E-03 0.155E-02 -.211E-02
   0.225E+02 -.324E+02 -.124E+03   -.227E+02 0.346E+02 0.133E+03   0.160E+00 -.196E+01 -.705E+01   -.157E-02 0.189E-02 -.387E-02
   0.146E+01 -.129E+02 -.103E+03   -.203E+01 0.131E+02 0.109E+03   0.503E+00 -.232E+00 -.530E+01   -.148E-02 0.108E-02 -.306E-02
   -.333E+00 0.888E+01 -.112E+03   0.286E+00 -.885E+01 0.120E+03   0.422E-01 -.207E-01 -.665E+01   -.133E-02 0.654E-03 -.147E-02
   -.161E+01 0.759E-01 -.104E+03   0.160E+01 0.191E+00 0.111E+03   0.130E-01 -.236E+00 -.608E+01   -.194E-02 0.308E-02 -.318E-03
   -.327E+02 0.125E+02 -.163E+03   0.323E+02 -.142E+02 0.170E+03   0.371E+00 0.151E+01 -.669E+01   0.167E-02 -.129E-02 -.161E-02
   -.309E+02 -.102E+01 -.129E+03   0.315E+02 0.294E+01 0.135E+03   -.482E+00 -.168E+01 -.561E+01   0.625E-03 0.303E-02 -.979E-03
   -.134E+02 -.359E+02 -.105E+03   0.127E+02 0.384E+02 0.112E+03   0.539E+00 -.212E+01 -.562E+01   0.178E-02 0.139E-02 -.118E-03
   0.756E+01 0.205E+02 0.135E+03   -.814E+01 -.222E+02 -.150E+03   0.506E+00 0.142E+01 0.128E+02   0.188E-02 -.501E-02 -.200E-03
   0.166E+02 -.315E+01 0.651E+02   -.183E+02 0.350E+01 -.701E+02   0.145E+01 -.304E+00 0.435E+01   0.428E-02 0.452E-03 -.621E-03
   0.621E+01 -.194E+02 0.924E+02   -.637E+01 0.201E+02 -.101E+03   0.131E+00 -.656E+00 0.709E+01   0.474E-02 -.413E-03 0.148E-02
   -.544E+01 -.110E+02 0.884E+02   0.670E+01 0.109E+02 -.946E+02   -.108E+01 0.103E+00 0.539E+01   -.310E-02 0.312E-03 0.781E-03
   0.188E+02 0.726E+01 0.116E+03   -.206E+02 -.712E+01 -.125E+03   0.159E+01 -.107E+00 0.778E+01   -.104E-02 -.272E-02 0.898E-03
   0.164E+01 0.618E+01 0.995E+02   -.137E+01 -.664E+01 -.107E+03   -.233E+00 0.404E+00 0.656E+01   0.318E-02 -.270E-03 0.379E-03
   -.493E+01 -.579E+01 0.732E+02   0.420E+01 0.564E+01 -.780E+02   0.618E+00 0.132E+00 0.416E+01   -.171E-02 0.146E-02 0.410E-03
   -.849E+01 0.662E+01 0.103E+03   0.870E+01 -.677E+01 -.110E+03   -.179E+00 0.139E+00 0.657E+01   -.374E-02 -.122E-02 -.128E-02
   -.832E+01 0.506E+01 0.907E+02   0.819E+01 -.554E+01 -.973E+02   0.112E+00 0.420E+00 0.578E+01   0.203E-02 -.785E-03 0.349E-03
 -----------------------------------------------------------------------------------------------
   0.275E+02 -.279E+02 -.760E+00   -.284E-12 -.291E-12 -.711E-12   -.109E+02 0.113E+02 0.202E+00   -.466E-02 0.248E-02 -.157E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02270      5.49308      2.37720         0.005955     -0.007622     -0.000992
      0.01294      9.19810      2.42663         0.000005     -0.010573      0.002863
      4.03468      1.89743      2.34767         0.003204     -0.018246     -0.009804
      3.78922      5.65489      2.39356         0.016074      0.007219     -0.007179
      3.79958      9.43278      2.38945         0.005965      0.009665      0.005500
      7.73327      1.89378      2.39735         0.008549      0.005572      0.008898
      7.58601      5.65160      2.39129        -0.017031     -0.016527     -0.009448
      7.57813      9.44738      2.38618        -0.000494     -0.004189      0.022250
     11.27723      0.04049      9.31526        -0.003660     -0.004006     -0.014346
     11.29536      3.59881      0.06604        -0.001689     -0.013605      0.018074
     -0.01123      7.46639     -0.01298         0.007993      0.011329      0.002935
      3.77618      0.00050     -0.00678         0.007842     -0.007743      0.012585
      3.76806      3.77738      9.55863         0.001920     -0.005065      0.006194
      3.79160      7.55193      0.00343        -0.022614     -0.003007      0.002821
      7.53000      0.00814      0.00248         0.017268      0.005276      0.003544
      7.55773      3.77270     -0.00948         0.004722     -0.002969      0.018215
      7.55613      7.55257      0.00975        -0.012554     -0.015132      0.000853
      1.95860     11.26374      7.17825        -0.014788      0.016197     -0.014035
      1.83454      3.87692      7.25370         0.000703      0.021776     -0.001037
      1.90062      7.56401      7.21375         0.003443     -0.008395     -0.018836
      5.65947      0.00913      7.14254         0.001217     -0.001748     -0.015808
      5.64970      3.80049      7.18831        -0.009243     -0.002899      0.006764
      5.67929      7.55392      7.17840        -0.010800      0.014654      0.008761
      9.34295      0.06220      7.10430         0.005472     -0.009015     -0.007138
      9.43691      3.77986      7.17826         0.009329     -0.003489     -0.009328
      9.43070      7.56885      7.16462        -0.009250      0.016842      0.011682
      1.86837      1.94520      5.03989         0.002517     -0.011495      0.003252
      1.90775      5.69104      4.77736         0.001876      0.018380      0.007377
      1.90915      9.44472      4.78330        -0.002223      0.002125      0.006884
      5.77337      1.91817      4.79146         0.005399     -0.010238     -0.005415
      5.68517      5.67345      4.76831        -0.017797     -0.008452     -0.011849
      5.67955      9.43638      4.77283         0.004024      0.010991     -0.002547
      9.63679      1.92492      4.70816        -0.016015     -0.008330     -0.024229
      9.46948      5.66059      4.78676        -0.000068     -0.007685     -0.012427
      9.45715      9.45723      4.79838        -0.018891      0.028232     -0.003327
     11.28907      1.79855      0.09727        -0.001562      0.024157      0.010756
     -0.00705      5.71010      0.36012        -0.005349     -0.027246     -0.009298
     -0.01026      9.65182      0.64218         0.006825      0.010496      0.004397
      3.79166      1.88985      0.36657        -0.000119     -0.006709     -0.002349
      3.79283      5.67443      0.41612        -0.013389     -0.012079      0.004891
      3.82410      9.44332      0.41801        -0.001799     -0.000371     -0.008494
      7.59841      1.89172      0.40547         0.000433     -0.003222     -0.008597
      7.56620      5.67533      0.41070        -0.005598     -0.009636      0.002128
      7.53308      9.44386      0.41200        -0.011334     -0.003093     -0.002652
      0.51505      0.53704      2.29754        -0.079050     -0.079285     -0.001604
      0.06311      3.78556      1.90294         0.001911     -0.000504     -0.015125
      0.01356      7.49651      2.00281         0.003069      0.010591      0.003446
      3.74596      0.02319      1.96614        -0.002915     -0.001708     -0.011554
      3.73072      3.75990      1.97496         0.001897      0.010315      0.010143
      3.76590      7.55983      1.98805        -0.001840     -0.008581      0.002663
      7.56318      0.00537      1.96381        -0.002180     -0.015851     -0.004093
      7.58064      3.78102      1.98002         0.003604      0.006415     -0.012206
      7.58324      7.56138      1.98877        -0.004456      0.005290     -0.001500
      0.11409      1.93196      4.65981         0.017551      0.006186      0.002491
      0.02278      5.62543      4.37577        -0.010448     -0.002394     -0.010775
      0.02130      9.43220      4.41080        -0.010239     -0.003706     -0.010485
      3.56462      1.91274      4.12453        -0.012927      0.010236      0.002663
      3.78960      5.69442      4.36685         0.010732      0.005968      0.001985
      3.78784      9.40396      4.36031         0.012836      0.003567     -0.001399
      7.52449      1.91560      4.42578         0.017473      0.003366     -0.003509
      7.55871      5.65713      4.36711         0.013415      0.010128      0.009489
      7.55883      9.43778      4.36228        -0.006862      0.002735     -0.009135
      1.35718      1.38152      2.44551         0.085860      0.074189      0.026757
      1.90816      5.66300      2.81377        -0.008249     -0.005285      0.003548
      1.88670      9.48571      2.81110        -0.002837     -0.000956     -0.004023
      5.73513      1.89425      2.78165         0.007164     -0.000680     -0.003007
      5.67208      5.65475      2.79050        -0.001051     -0.005408      0.001943
      5.67256      9.46701      2.79033        -0.002674     -0.002583     -0.001958
      9.44074      1.84229      2.87254        -0.002191      0.002938      0.013149
      9.45344      5.64355      2.79966         0.012494      0.005937      0.002937
      9.47165      9.50882      2.80158         0.014237     -0.012001     -0.010633
      1.94852     -0.00697      5.23045         0.011508     -0.000825     -0.000817
      1.95141      3.83119      5.26703         0.008815     -0.002133     -0.016300
      1.89579      7.55921      5.21220        -0.005344     -0.015486      0.003082
      5.60498      0.01643      5.17137         0.004688     -0.000608     -0.008452
      5.59966      3.78342      5.18239         0.007269      0.019107     -0.000122
      5.67501      7.55542      5.19180        -0.007240     -0.010909     -0.003502
      9.43848      0.02308      5.16599         0.006562     -0.004750      0.010990
      9.43755      3.78666      5.19438         0.002970      0.016918      0.006606
      9.45494      7.55506      5.18229        -0.002638     -0.005033      0.001805
      1.95086      1.90268      6.86905         0.002980     -0.014232     -0.003447
      1.88510      5.70854      6.81247        -0.007712     -0.003310     -0.003426
      1.92441      9.42528      6.78251         0.000133     -0.000708     -0.001669
      5.64364      1.90392      6.74475         0.007004      0.003107      0.013030
      5.69026      5.67088      6.75814        -0.009809      0.003827     -0.002340
      5.68435      9.43952      6.74983         0.000266      0.005393      0.002072
      9.43092      1.90083      6.79947         0.004810      0.015594     -0.006370
      9.43998      5.68155      6.76059         0.005554      0.000049      0.012365
      9.40409      9.44220      6.73955        -0.001433     -0.005386      0.005168
      1.90952     -0.04268      9.12988        -0.001537      0.001539     -0.001034
      1.87989      3.79394      9.18894        -0.001981     -0.004910      0.015287
      1.89251      7.62524      9.18626        -0.013485     -0.002722     -0.003422
      5.66642      0.01980      9.14394        -0.001761     -0.007117     -0.003863
      5.66862      3.77907      9.17389        -0.002966      0.004706     -0.005366
      5.67495      7.56144      9.16150        -0.001207     -0.000542      0.025060
      9.39142     11.27874      9.09104         0.013273     -0.005456      0.009664
      9.43330      3.79636      9.16111         0.017544     -0.000636     -0.001615
      9.44549      7.62815      9.17424        -0.018236     -0.005510     -0.002354
      0.00055     11.26747      7.48967         0.002817      0.011519     -0.001687
     -0.00106      3.79813      7.55529        -0.003089      0.000754      0.010812
      0.00319      7.57658      7.61271        -0.006507      0.004198     -0.006874
      3.79775     11.29768      7.57472         0.012974      0.008824      0.004124
      3.78230      3.82347      7.61596         0.012881     -0.000053      0.003003
      3.78973      7.54114      7.60574         0.000153      0.006879      0.000256
      7.51587      0.02210      7.54355        -0.011654     -0.000035     -0.002889
      7.54064      3.78136      7.59428        -0.001599      0.007457     -0.001465
      7.55953      7.54158      7.59825        -0.002798      0.001443      0.000994
 -----------------------------------------------------------------------------------
    total drift:                               -0.069067     -0.065882     -0.125985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28269410 eV

  energy  without entropy=    -1176.28269410  energy(sigma->0) =    -1176.28269410
 
 d Force = 0.1491215E-04[ 0.943E-06, 0.289E-04]  d Energy = 0.1594404E-04-0.103E-05
 d Force = 0.1523362E+00[ 0.152E+00, 0.152E+00]  d Ewald  = 0.1523396E+00-0.331E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7875: real time    2.7883


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0380: real time   11.6501
    FEWALD:  cpu time    0.0031: real time    0.0031

 real space projection operators:
  total allocation   :      26264.47 KBytes
  max/ min on nodes  :       2202.83       2179.67

    ORTHCH:  cpu time    0.3132: real time    0.3138
     LOOP+:  cpu time  369.9475: real time  390.2665


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3160: real time    1.9424
    SETDIJ:  cpu time    2.4298: real time    2.4313
     EDDAV:  cpu time   59.0060: real time   59.6304
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1222
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.8732: real time   64.1286

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2311491E-02  (-0.1205950E-01)
 number of electron     851.9999978 magnetization      -0.0000000
 augmentation part      163.9815325 magnetization       0.0002753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.07086876
  -Hartree energ DENC   =    -26078.17512036
  -exchange      EXHF   =      2658.01764729
  -V(xc)+E(xc)   XCENC  =      3214.41231063
  PAW double counting   =    104466.17469534  -103505.76473817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.69143135
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28038251 eV

  energy without entropy =    -1176.28038251  energy(sigma->0) =    -1176.28038251
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3242
    SETDIJ:  cpu time    2.4228: real time    2.4551
     EDDAV:  cpu time   58.8239: real time   59.5689
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1244: real time    0.1247
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6967: real time   62.4751

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.2524654E-02  (-0.1367579E-02)
 number of electron     851.9999978 magnetization      -0.0000000
 augmentation part      163.9815537 magnetization       0.0002655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.07086876
  -Hartree energ DENC   =    -26078.12913810
  -exchange      EXHF   =      2658.00498701
  -V(xc)+E(xc)   XCENC  =      3214.40929619
  PAW double counting   =    104465.60747108  -103505.19884958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.72292788
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28290716 eV

  energy without entropy =    -1176.28290716  energy(sigma->0) =    -1176.28290716
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3236
    SETDIJ:  cpu time    2.4516: real time    2.4763
     EDDAV:  cpu time   58.3813: real time   58.7993
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1217: real time    0.1224
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2789: real time   61.7238

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.2029275E-03  (-0.1393870E-03)
 number of electron     851.9999977 magnetization      -0.0000000
 augmentation part      163.9816092 magnetization       0.0002611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.07086876
  -Hartree energ DENC   =    -26078.08267498
  -exchange      EXHF   =      2658.00709707
  -V(xc)+E(xc)   XCENC  =      3214.40812008
  PAW double counting   =    104464.99934342  -103504.59222592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.76902388
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28311009 eV

  energy without entropy =    -1176.28311009  energy(sigma->0) =    -1176.28311009
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3216
    SETDIJ:  cpu time    2.4668: real time    2.4705
     EDDAV:  cpu time   57.8391: real time   58.4057
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.6266: real time   61.1987

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) : 0.4449801E-05  (-0.8168048E-05)
 number of electron     851.9999977 magnetization      -0.0000000
 augmentation part      163.9816092 magnetization       0.0002611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.07086876
  -Hartree energ DENC   =    -26078.06676889
  -exchange      EXHF   =      2658.00825035
  -V(xc)+E(xc)   XCENC  =      3214.40791941
  PAW double counting   =    104464.63281679  -103504.22553960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78603781
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28310564 eV

  energy without entropy =    -1176.28310564  energy(sigma->0) =    -1176.28310564
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0877       2 -72.0762       3 -72.0759       4 -72.4814       5 -72.5178
       6 -72.0937       7 -72.4315       8 -72.4814       9 -72.0345      10 -72.0473
      11 -72.4203      12 -72.4925      13 -72.4328      14 -72.4990      15 -72.4540
      16 -72.4069      17 -72.4537      18 -72.4645      19 -72.3568      20 -72.4714
      21 -72.4718      22 -72.4685      23 -72.5169      24 -72.3625      25 -72.3713
      26 -72.4667      27 -72.0234      28 -72.4543      29 -72.4928      30 -72.4040
      31 -72.4527      32 -72.4998      33 -72.0473      34 -72.4015      35 -72.4287
      36 -63.8568      37 -64.0987      38 -64.1422      39 -64.1389      40 -64.1620
      41 -64.1793      42 -64.0798      43 -64.1058      44 -64.1112      45 -68.9204
      46 -63.8926      47 -64.6564      48 -64.1970      49 -64.1517      50 -64.1729
      51 -64.1375      52 -64.0894      53 -64.1152      54 -63.8695      55 -64.0796
      56 -64.1427      57 -64.1432      58 -64.1163      59 -64.1862      60 -64.1189
      61 -64.1020      62 -64.1598      63 -68.9200      64 -64.1332      65 -64.1974
      66 -64.6733      67 -64.1165      68 -64.1812      69 -63.8927      70 -64.0921
      71 -64.1501      72 -64.1962      73 -64.1480      74 -64.1331      75 -64.1741
      76 -64.1484      77 -64.1578      78 -64.1158      79 -64.0212      80 -64.0786
      81 -64.4220      82 -64.2428      83 -64.3196      84 -64.2009      85 -64.1658
      86 -64.1874      87 -63.9768      88 -64.0567      89 -64.0966      90 -64.1975
      91 -64.1118      92 -64.1780      93 -64.1270      94 -64.0914      95 -64.1552
      96 -64.1520      97 -64.0212      98 -64.1411      99 -64.4290     100 -63.9795
     101 -64.2013     102 -64.3215     103 -64.0962     104 -64.1856     105 -64.2541
     106 -64.0617     107 -64.1668
 
 
 
 E-fermi :   2.3970     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3969896275

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4903      1.00000
      2     -58.4795      1.00000
      3     -58.4663      1.00000
      4     -58.4655      1.00000
      5     -58.4597      1.00000
      6     -58.4568      1.00000
      7     -58.4443      1.00000
      8     -58.4443      1.00000
      9     -58.4433      1.00000
     10     -58.4390      1.00000
     11     -58.4361      1.00000
     12     -58.4322      1.00000
     13     -58.4308      1.00000
     14     -58.4143      1.00000
     15     -58.4134      1.00000
     16     -58.4119      1.00000
     17     -58.4099      1.00000
     18     -58.3992      1.00000
     19     -58.3956      1.00000
     20     -58.3919      1.00000
     21     -58.3907      1.00000
     22     -58.3877      1.00000
     23     -58.3657      1.00000
     24     -58.3611      1.00000
     25     -58.3389      1.00000
     26     -58.3336      1.00000
     27     -58.3251      1.00000
     28     -58.1263      1.00000
     29     -58.1256      1.00000
     30     -58.0926      1.00000
     31     -58.0882      1.00000
     32     -58.0717      1.00000
     33     -58.0627      1.00000
     34     -58.0312      1.00000
     35     -58.0285      1.00000
     36     -33.3132      1.00000
     37     -33.2903      1.00000
     38     -33.2785      1.00000
     39     -33.2605      1.00000
     40     -33.2575      1.00000
     41     -33.2556      1.00000
     42     -33.2334      1.00000
     43     -33.2293      1.00000
     44     -33.2101      1.00000
     45     -33.2091      1.00000
     46     -33.2048      1.00000
     47     -33.2036      1.00000
     48     -33.1990      1.00000
     49     -33.1918      1.00000
     50     -33.1845      1.00000
     51     -33.1701      1.00000
     52     -33.1641      1.00000
     53     -33.1605      1.00000
     54     -33.1496      1.00000
     55     -33.1395      1.00000
     56     -33.1328      1.00000
     57     -33.1223      1.00000
     58     -33.1184      1.00000
     59     -33.1158      1.00000
     60     -33.1127      1.00000
     61     -33.1080      1.00000
     62     -33.0980      1.00000
     63     -33.0918      1.00000
     64     -33.0903      1.00000
     65     -33.0859      1.00000
     66     -33.0825      1.00000
     67     -33.0715      1.00000
     68     -33.0695      1.00000
     69     -33.0689      1.00000
     70     -33.0644      1.00000
     71     -33.0637      1.00000
     72     -33.0518      1.00000
     73     -33.0506      1.00000
     74     -33.0488      1.00000
     75     -33.0449      1.00000
     76     -33.0389      1.00000
     77     -33.0378      1.00000
     78     -33.0332      1.00000
     79     -33.0296      1.00000
     80     -33.0268      1.00000
     81     -33.0228      1.00000
     82     -33.0224      1.00000
     83     -33.0139      1.00000
     84     -33.0106      1.00000
     85     -33.0072      1.00000
     86     -32.9990      1.00000
     87     -32.9972      1.00000
     88     -32.9923      1.00000
     89     -32.9917      1.00000
     90     -32.9864      1.00000
     91     -32.9781      1.00000
     92     -32.9706      1.00000
     93     -32.9661      1.00000
     94     -32.9594      1.00000
     95     -32.9571      1.00000
     96     -32.9481      1.00000
     97     -32.9473      1.00000
     98     -32.9433      1.00000
     99     -32.9416      1.00000
    100     -32.9352      1.00000
    101     -32.9297      1.00000
    102     -32.9223      1.00000
    103     -32.9179      1.00000
    104     -32.9147      1.00000
    105     -32.9125      1.00000
    106     -32.9046      1.00000
    107     -32.9028      1.00000
    108     -32.8990      1.00000
    109     -32.8880      1.00000
    110     -32.8866      1.00000
    111     -32.8837      1.00000
    112     -32.8805      1.00000
    113     -32.8777      1.00000
    114     -32.8670      1.00000
    115     -32.8625      1.00000
    116     -32.8573      1.00000
    117     -32.8562      1.00000
    118     -32.8491      1.00000
    119     -32.8436      1.00000
    120     -32.8166      1.00000
    121     -32.7931      1.00000
    122     -32.7724      1.00000
    123     -32.7700      1.00000
    124     -32.7658      1.00000
    125     -32.7156      1.00000
    126     -32.7137      1.00000
    127     -32.6964      1.00000
    128     -32.6935      1.00000
    129     -32.6908      1.00000
    130     -32.6835      1.00000
    131     -32.6785      1.00000
    132     -32.6738      1.00000
    133     -32.6716      1.00000
    134     -32.6645      1.00000
    135     -32.6380      1.00000
    136     -32.6309      1.00000
    137     -32.6143      1.00000
    138     -32.6007      1.00000
    139     -32.5690      1.00000
    140     -32.5621      1.00000
    141     -26.5790      1.00000
    142     -17.1677      1.00000
    143     -16.8088      1.00000
    144     -16.7984      1.00000
    145     -16.7683      1.00000
    146     -16.7020      1.00000
    147     -16.5839      1.00000
    148     -16.5728      1.00000
    149     -16.5216      1.00000
    150     -16.4991      1.00000
    151     -16.4661      1.00000
    152     -16.4266      1.00000
    153     -16.2788      1.00000
    154     -16.2364      1.00000
    155     -16.2198      1.00000
    156     -16.1229      1.00000
    157     -16.0983      1.00000
    158     -16.0496      1.00000
    159     -15.9788      1.00000
    160     -15.9705      1.00000
    161     -15.9614      1.00000
    162     -15.9534      1.00000
    163     -15.9516      1.00000
    164     -15.9456      1.00000
    165     -15.9092      1.00000
    166     -15.9067      1.00000
    167     -15.8973      1.00000
    168     -15.8831      1.00000
    169     -15.8719      1.00000
    170     -15.8644      1.00000
    171     -15.8569      1.00000
    172     -15.8481      1.00000
    173     -15.8410      1.00000
    174     -15.8312      1.00000
    175     -15.8094      1.00000
    176     -15.8054      1.00000
    177     -15.7792      1.00000
    178     -15.7520      1.00000
    179     -15.6985      1.00000
    180     -15.6666      1.00000
    181     -15.6605      1.00000
    182     -15.6471      1.00000
    183     -15.6398      1.00000
    184     -15.6330      1.00000
    185     -15.6294      1.00000
    186     -15.6051      1.00000
    187     -15.5766      1.00000
    188     -15.5618      1.00000
    189     -15.5557      1.00000
    190     -15.5430      1.00000
    191     -15.5307      1.00000
    192     -15.5281      1.00000
    193     -15.5163      1.00000
    194     -15.4986      1.00000
    195     -15.4831      1.00000
    196     -15.4762      1.00000
    197     -15.4638      1.00000
    198     -15.4579      1.00000
    199     -15.4462      1.00000
    200     -15.4377      1.00000
    201     -15.4281      1.00000
    202     -15.4115      1.00000
    203     -15.4012      1.00000
    204     -15.3711      1.00000
    205     -15.3465      1.00000
    206     -15.3332      1.00000
    207     -15.3014      1.00000
    208     -15.1670      1.00000
    209     -15.1050      1.00000
    210     -15.0734      1.00000
    211     -15.0423      1.00000
    212     -13.2892      1.00000
    213      -6.4685      1.00000
    214      -6.1033      1.00000
    215      -4.3103      1.00000
    216      -3.0483      1.00000
    217      -3.0160      1.00000
    218      -3.0142      1.00000
    219      -2.9845      1.00000
    220      -2.9780      1.00000
    221      -2.9683      1.00000
    222      -2.9661      1.00000
    223      -2.9573      1.00000
    224      -2.9230      1.00000
    225      -2.9023      1.00000
    226      -2.8998      1.00000
    227      -2.8858      1.00000
    228      -2.8480      1.00000
    229      -2.8463      1.00000
    230      -2.8412      1.00000
    231      -2.8020      1.00000
    232      -2.7697      1.00000
    233      -2.7474      1.00000
    234      -2.7313      1.00000
    235      -2.6405      1.00000
    236      -2.5109      1.00000
    237      -2.5010      1.00000
    238      -2.4299      1.00000
    239      -2.3730      1.00000
    240      -2.3700      1.00000
    241      -2.3246      1.00000
    242      -2.3183      1.00000
    243      -2.2636      1.00000
    244      -2.1698      1.00000
    245      -2.1481      1.00000
    246      -2.1334      1.00000
    247      -2.0920      1.00000
    248      -1.9842      1.00000
    249      -1.9806      1.00000
    250      -1.9770      1.00000
    251      -1.9331      1.00000
    252      -1.9296      1.00000
    253      -1.9208      1.00000
    254      -1.9120      1.00000
    255      -1.9066      1.00000
    256      -1.9030      1.00000
    257      -1.8871      1.00000
    258      -1.8819      1.00000
    259      -1.8652      1.00000
    260      -1.8571      1.00000
    261      -1.8312      1.00000
    262      -1.8115      1.00000
    263      -1.7798      1.00000
    264      -1.7785      1.00000
    265      -1.7604      1.00000
    266      -1.7428      1.00000
    267      -1.7191      1.00000
    268      -1.7104      1.00000
    269      -1.7007      1.00000
    270      -1.6635      1.00000
    271      -1.6516      1.00000
    272      -1.6404      1.00000
    273      -1.6399      1.00000
    274      -1.6081      1.00000
    275      -1.5945      1.00000
    276      -1.5759      1.00000
    277      -1.5638      1.00000
    278      -1.4592      1.00000
    279      -1.4382      1.00000
    280      -1.4225      1.00000
    281      -1.4123      1.00000
    282      -1.3616      1.00000
    283      -1.3536      1.00000
    284      -1.3193      1.00000
    285      -1.2968      1.00000
    286      -1.2911      1.00000
    287      -1.2614      1.00000
    288      -1.2569      1.00000
    289      -1.2324      1.00000
    290      -1.2248      1.00000
    291      -1.2178      1.00000
    292      -1.2109      1.00000
    293      -1.1850      1.00000
    294      -1.1751      1.00000
    295      -1.1576      1.00000
    296      -1.1493      1.00000
    297      -1.1280      1.00000
    298      -1.1229      1.00000
    299      -1.1076      1.00000
    300      -1.0998      1.00000
    301      -1.0832      1.00000
    302      -1.0782      1.00000
    303      -1.0623      1.00000
    304      -1.0536      1.00000
    305      -1.0373      1.00000
    306      -1.0228      1.00000
    307      -1.0159      1.00000
    308      -0.9937      1.00000
    309      -0.9722      1.00000
    310      -0.9557      1.00000
    311      -0.9512      1.00000
    312      -0.9486      1.00000
    313      -0.9476      1.00000
    314      -0.9123      1.00000
    315      -0.9059      1.00000
    316      -0.8988      1.00000
    317      -0.8402      1.00000
    318      -0.8182      1.00000
    319      -0.7979      1.00000
    320      -0.7553      1.00000
    321      -0.7133      1.00000
    322      -0.7100      1.00000
    323      -0.6299      1.00000
    324      -0.5956      1.00000
    325      -0.5473      1.00000
    326      -0.5301      1.00000
    327      -0.4897      1.00000
    328      -0.3451      1.00000
    329      -0.2877      1.00000
    330      -0.2352      1.00000
    331      -0.2189      1.00000
    332      -0.2046      1.00000
    333      -0.1674      1.00000
    334      -0.1365      1.00000
    335      -0.1240      1.00000
    336      -0.1036      1.00000
    337      -0.1011      1.00000
    338      -0.0855      1.00000
    339      -0.0683      1.00000
    340      -0.0471      1.00000
    341      -0.0394      1.00000
    342      -0.0340      1.00000
    343      -0.0269      1.00000
    344      -0.0166      1.00000
    345       0.0606      1.00000
    346       0.0726      1.00000
    347       0.1166      1.00000
    348       0.1399      1.00000
    349       0.1697      1.00000
    350       0.2886      1.00000
    351       0.3345      1.00000
    352       0.3567      1.00000
    353       0.3792      1.00000
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    566      10.1984      0.00000
    567      10.2141      0.00000
    568      10.2277      0.00000
 Fermi energy:         2.3969896275

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4903      1.00000
      2     -58.4795      1.00000
      3     -58.4664      1.00000
      4     -58.4654      1.00000
      5     -58.4597      1.00000
      6     -58.4568      1.00000
      7     -58.4443      1.00000
      8     -58.4443      1.00000
      9     -58.4433      1.00000
     10     -58.4389      1.00000
     11     -58.4361      1.00000
     12     -58.4322      1.00000
     13     -58.4308      1.00000
     14     -58.4143      1.00000
     15     -58.4135      1.00000
     16     -58.4119      1.00000
     17     -58.4099      1.00000
     18     -58.3997      1.00000
     19     -58.3955      1.00000
     20     -58.3919      1.00000
     21     -58.3907      1.00000
     22     -58.3872      1.00000
     23     -58.3657      1.00000
     24     -58.3611      1.00000
     25     -58.3388      1.00000
     26     -58.3336      1.00000
     27     -58.3251      1.00000
     28     -58.1264      1.00000
     29     -58.1256      1.00000
     30     -58.0939      1.00000
     31     -58.0868      1.00000
     32     -58.0729      1.00000
     33     -58.0614      1.00000
     34     -58.0308      1.00000
     35     -58.0291      1.00000
     36     -33.3132      1.00000
     37     -33.2903      1.00000
     38     -33.2785      1.00000
     39     -33.2605      1.00000
     40     -33.2575      1.00000
     41     -33.2556      1.00000
     42     -33.2334      1.00000
     43     -33.2293      1.00000
     44     -33.2101      1.00000
     45     -33.2091      1.00000
     46     -33.2049      1.00000
     47     -33.2036      1.00000
     48     -33.1990      1.00000
     49     -33.1918      1.00000
     50     -33.1845      1.00000
     51     -33.1701      1.00000
     52     -33.1641      1.00000
     53     -33.1605      1.00000
     54     -33.1496      1.00000
     55     -33.1395      1.00000
     56     -33.1328      1.00000
     57     -33.1223      1.00000
     58     -33.1184      1.00000
     59     -33.1159      1.00000
     60     -33.1127      1.00000
     61     -33.1080      1.00000
     62     -33.0980      1.00000
     63     -33.0918      1.00000
     64     -33.0903      1.00000
     65     -33.0859      1.00000
     66     -33.0825      1.00000
     67     -33.0715      1.00000
     68     -33.0695      1.00000
     69     -33.0689      1.00000
     70     -33.0644      1.00000
     71     -33.0637      1.00000
     72     -33.0517      1.00000
     73     -33.0506      1.00000
     74     -33.0488      1.00000
     75     -33.0448      1.00000
     76     -33.0389      1.00000
     77     -33.0378      1.00000
     78     -33.0332      1.00000
     79     -33.0296      1.00000
     80     -33.0268      1.00000
     81     -33.0228      1.00000
     82     -33.0224      1.00000
     83     -33.0139      1.00000
     84     -33.0106      1.00000
     85     -33.0073      1.00000
     86     -32.9990      1.00000
     87     -32.9972      1.00000
     88     -32.9922      1.00000
     89     -32.9918      1.00000
     90     -32.9864      1.00000
     91     -32.9781      1.00000
     92     -32.9706      1.00000
     93     -32.9661      1.00000
     94     -32.9594      1.00000
     95     -32.9571      1.00000
     96     -32.9481      1.00000
     97     -32.9473      1.00000
     98     -32.9433      1.00000
     99     -32.9416      1.00000
    100     -32.9352      1.00000
    101     -32.9297      1.00000
    102     -32.9223      1.00000
    103     -32.9179      1.00000
    104     -32.9146      1.00000
    105     -32.9125      1.00000
    106     -32.9046      1.00000
    107     -32.9028      1.00000
    108     -32.8989      1.00000
    109     -32.8880      1.00000
    110     -32.8865      1.00000
    111     -32.8837      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8672      1.00000
    115     -32.8623      1.00000
    116     -32.8573      1.00000
    117     -32.8562      1.00000
    118     -32.8491      1.00000
    119     -32.8435      1.00000
    120     -32.8166      1.00000
    121     -32.7936      1.00000
    122     -32.7724      1.00000
    123     -32.7700      1.00000
    124     -32.7655      1.00000
    125     -32.7155      1.00000
    126     -32.7139      1.00000
    127     -32.6969      1.00000
    128     -32.6938      1.00000
    129     -32.6902      1.00000
    130     -32.6836      1.00000
    131     -32.6785      1.00000
    132     -32.6738      1.00000
    133     -32.6715      1.00000
    134     -32.6644      1.00000
    135     -32.6379      1.00000
    136     -32.6310      1.00000
    137     -32.6143      1.00000
    138     -32.6008      1.00000
    139     -32.5685      1.00000
    140     -32.5626      1.00000
    141     -26.5785      1.00000
    142     -17.1677      1.00000
    143     -16.8088      1.00000
    144     -16.7984      1.00000
    145     -16.7684      1.00000
    146     -16.7020      1.00000
    147     -16.5837      1.00000
    148     -16.5729      1.00000
    149     -16.5216      1.00000
    150     -16.4991      1.00000
    151     -16.4662      1.00000
    152     -16.4264      1.00000
    153     -16.2787      1.00000
    154     -16.2364      1.00000
    155     -16.2198      1.00000
    156     -16.1229      1.00000
    157     -16.0983      1.00000
    158     -16.0496      1.00000
    159     -15.9786      1.00000
    160     -15.9705      1.00000
    161     -15.9613      1.00000
    162     -15.9529      1.00000
    163     -15.9518      1.00000
    164     -15.9457      1.00000
    165     -15.9092      1.00000
    166     -15.9066      1.00000
    167     -15.8973      1.00000
    168     -15.8828      1.00000
    169     -15.8719      1.00000
    170     -15.8647      1.00000
    171     -15.8569      1.00000
    172     -15.8482      1.00000
    173     -15.8409      1.00000
    174     -15.8313      1.00000
    175     -15.8095      1.00000
    176     -15.8051      1.00000
    177     -15.7791      1.00000
    178     -15.7520      1.00000
    179     -15.6987      1.00000
    180     -15.6666      1.00000
    181     -15.6604      1.00000
    182     -15.6470      1.00000
    183     -15.6397      1.00000
    184     -15.6330      1.00000
    185     -15.6296      1.00000
    186     -15.6051      1.00000
    187     -15.5767      1.00000
    188     -15.5615      1.00000
    189     -15.5555      1.00000
    190     -15.5432      1.00000
    191     -15.5306      1.00000
    192     -15.5283      1.00000
    193     -15.5163      1.00000
    194     -15.4985      1.00000
    195     -15.4830      1.00000
    196     -15.4761      1.00000
    197     -15.4638      1.00000
    198     -15.4577      1.00000
    199     -15.4463      1.00000
    200     -15.4377      1.00000
    201     -15.4280      1.00000
    202     -15.4119      1.00000
    203     -15.4011      1.00000
    204     -15.3711      1.00000
    205     -15.3463      1.00000
    206     -15.3333      1.00000
    207     -15.3014      1.00000
    208     -15.1678      1.00000
    209     -15.1079      1.00000
    210     -15.0714      1.00000
    211     -15.0412      1.00000
    212     -13.2886      1.00000
    213      -6.4764      1.00000
    214      -6.1052      1.00000
    215      -4.2977      1.00000
    216      -3.0485      1.00000
    217      -3.0160      1.00000
    218      -3.0143      1.00000
    219      -2.9847      1.00000
    220      -2.9781      1.00000
    221      -2.9681      1.00000
    222      -2.9662      1.00000
    223      -2.9573      1.00000
    224      -2.9231      1.00000
    225      -2.9022      1.00000
    226      -2.8998      1.00000
    227      -2.8858      1.00000
    228      -2.8479      1.00000
    229      -2.8462      1.00000
    230      -2.8412      1.00000
    231      -2.8020      1.00000
    232      -2.7697      1.00000
    233      -2.7476      1.00000
    234      -2.7312      1.00000
    235      -2.6405      1.00000
    236      -2.5115      1.00000
    237      -2.5005      1.00000
    238      -2.4299      1.00000
    239      -2.3732      1.00000
    240      -2.3697      1.00000
    241      -2.3244      1.00000
    242      -2.3183      1.00000
    243      -2.2631      1.00000
    244      -2.1700      1.00000
    245      -2.1482      1.00000
    246      -2.1327      1.00000
    247      -2.0924      1.00000
    248      -1.9840      1.00000
    249      -1.9795      1.00000
    250      -1.9777      1.00000
    251      -1.9329      1.00000
    252      -1.9295      1.00000
    253      -1.9210      1.00000
    254      -1.9117      1.00000
    255      -1.9061      1.00000
    256      -1.9029      1.00000
    257      -1.8871      1.00000
    258      -1.8820      1.00000
    259      -1.8652      1.00000
    260      -1.8571      1.00000
    261      -1.8312      1.00000
    262      -1.8113      1.00000
    263      -1.7800      1.00000
    264      -1.7782      1.00000
    265      -1.7605      1.00000
    266      -1.7426      1.00000
    267      -1.7191      1.00000
    268      -1.7104      1.00000
    269      -1.7008      1.00000
    270      -1.6639      1.00000
    271      -1.6515      1.00000
    272      -1.6405      1.00000
    273      -1.6391      1.00000
    274      -1.6083      1.00000
    275      -1.5944      1.00000
    276      -1.5757      1.00000
    277      -1.5645      1.00000
    278      -1.4597      1.00000
    279      -1.4376      1.00000
    280      -1.4231      1.00000
    281      -1.4119      1.00000
    282      -1.3614      1.00000
    283      -1.3539      1.00000
    284      -1.3193      1.00000
    285      -1.2969      1.00000
    286      -1.2911      1.00000
    287      -1.2613      1.00000
    288      -1.2571      1.00000
    289      -1.2322      1.00000
    290      -1.2251      1.00000
    291      -1.2174      1.00000
    292      -1.2114      1.00000
    293      -1.1850      1.00000
    294      -1.1751      1.00000
    295      -1.1575      1.00000
    296      -1.1495      1.00000
    297      -1.1273      1.00000
    298      -1.1238      1.00000
    299      -1.1070      1.00000
    300      -1.1003      1.00000
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    382       1.1323      1.00000
    383       1.1610      1.00000
    384       1.1837      1.00000
    385       1.1935      1.00000
    386       1.2206      1.00000
    387       1.2458      1.00000
    388       1.2631      1.00000
    389       1.2965      1.00000
    390       1.2982      1.00000
    391       1.3128      1.00000
    392       1.3239      1.00000
    393       1.3651      1.00000
    394       1.3710      1.00000
    395       1.3720      1.00000
    396       1.3911      1.00000
    397       1.3948      1.00000
    398       1.4001      1.00000
    399       1.4149      1.00000
    400       1.4234      1.00000
    401       1.4390      1.00000
    402       1.4448      1.00000
    403       1.4512      1.00000
    404       1.4858      1.00000
    405       1.5091      1.00000
    406       1.5451      1.00000
    407       1.5626      1.00000
    408       1.5922      1.00000
    409       1.6239      1.00000
    410       1.6479      1.00000
    411       1.6625      1.00000
    412       1.6767      1.00000
    413       1.7793      1.00000
    414       1.8628      1.00000
    415       1.9060      1.00000
    416       1.9428      1.00000
    417       1.9600      1.00000
    418       1.9745      1.00000
    419       1.9837      1.00000
    420       1.9884      1.00000
    421       2.0070      1.00000
    422       2.0259      1.00000
    423       2.0855      1.00000
    424       2.1325      1.00000
    425       2.1395      1.00000
    426       2.1582      1.00000
    427       5.0346      0.00000
    428       6.0204      0.00000
    429       6.3603      0.00000
    430       6.4581      0.00000
    431       6.7503      0.00000
    432       6.8928      0.00000
    433       6.9078      0.00000
    434       6.9258      0.00000
    435       6.9502      0.00000
    436       6.9594      0.00000
    437       6.9668      0.00000
    438       6.9780      0.00000
    439       6.9920      0.00000
    440       7.0580      0.00000
    441       7.0904      0.00000
    442       7.0945      0.00000
    443       7.1004      0.00000
    444       7.1130      0.00000
    445       7.1157      0.00000
    446       7.1328      0.00000
    447       7.1389      0.00000
    448       7.1529      0.00000
    449       7.1554      0.00000
    450       7.1753      0.00000
    451       7.1893      0.00000
    452       7.1999      0.00000
    453       7.2091      0.00000
    454       7.2272      0.00000
    455       7.2619      0.00000
    456       7.2668      0.00000
    457       7.2731      0.00000
    458       7.2764      0.00000
    459       7.2904      0.00000
    460       7.3064      0.00000
    461       7.3244      0.00000
    462       7.3531      0.00000
    463       7.3606      0.00000
    464       7.3891      0.00000
    465       7.3993      0.00000
    466       7.4252      0.00000
    467       7.4329      0.00000
    468       7.4419      0.00000
    469       7.4653      0.00000
    470       7.4700      0.00000
    471       7.4885      0.00000
    472       7.5082      0.00000
    473       7.5119      0.00000
    474       7.5399      0.00000
    475       7.5554      0.00000
    476       7.5618      0.00000
    477       7.5756      0.00000
    478       7.5963      0.00000
    479       7.6059      0.00000
    480       7.6106      0.00000
    481       7.6230      0.00000
    482       7.6279      0.00000
    483       7.6654      0.00000
    484       7.6746      0.00000
    485       7.6900      0.00000
    486       7.7195      0.00000
    487       7.7379      0.00000
    488       7.7638      0.00000
    489       7.7799      0.00000
    490       7.8671      0.00000
    491       7.8754      0.00000
    492       7.8798      0.00000
    493       7.8852      0.00000
    494       7.9100      0.00000
    495       7.9181      0.00000
    496       7.9531      0.00000
    497       7.9629      0.00000
    498       7.9685      0.00000
    499       7.9816      0.00000
    500       7.9941      0.00000
    501       8.0175      0.00000
    502       8.0415      0.00000
    503       8.0564      0.00000
    504       8.1068      0.00000
    505       8.1695      0.00000
    506       8.2446      0.00000
    507       8.2813      0.00000
    508       8.2870      0.00000
    509       8.3012      0.00000
    510       8.3423      0.00000
    511       8.3441      0.00000
    512       8.3798      0.00000
    513       8.3836      0.00000
    514       8.3878      0.00000
    515       8.4086      0.00000
    516       8.4282      0.00000
    517       8.4604      0.00000
    518       8.4740      0.00000
    519       8.4842      0.00000
    520       8.5052      0.00000
    521       8.5752      0.00000
    522       8.5952      0.00000
    523       8.5966      0.00000
    524       8.6547      0.00000
    525       8.6612      0.00000
    526       8.7345      0.00000
    527       8.8289      0.00000
    528       8.8458      0.00000
    529       8.8797      0.00000
    530       8.8998      0.00000
    531       8.9485      0.00000
    532       8.9814      0.00000
    533       9.0097      0.00000
    534       9.0256      0.00000
    535       9.0554      0.00000
    536       9.1116      0.00000
    537       9.1545      0.00000
    538       9.1915      0.00000
    539       9.1954      0.00000
    540       9.2218      0.00000
    541       9.2331      0.00000
    542       9.2634      0.00000
    543       9.2733      0.00000
    544       9.3524      0.00000
    545       9.3630      0.00000
    546       9.5008      0.00000
    547       9.5332      0.00000
    548       9.6915      0.00000
    549       9.7125      0.00000
    550       9.7858      0.00000
    551       9.8231      0.00000
    552       9.8247      0.00000
    553       9.8517      0.00000
    554       9.8886      0.00000
    555       9.9010      0.00000
    556       9.9190      0.00000
    557       9.9383      0.00000
    558       9.9644      0.00000
    559       9.9843      0.00000
    560      10.0129      0.00000
    561      10.0644      0.00000
    562      10.0681      0.00000
    563      10.0954      0.00000
    564      10.1441      0.00000
    565      10.1613      0.00000
    566      10.1983      0.00000
    567      10.2139      0.00000
    568      10.2285      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.004  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.024   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.044   0.517  -0.294   0.009  -0.315   0.028  -0.322   0.194
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.020  -0.032
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.007
 -0.003  -0.044   0.005   0.002   0.020   0.029   0.010   0.045   3.165  -0.067   0.076   0.585   0.181  -1.890   0.040  -0.052
  0.038   0.517  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.067   4.300  -0.610  -0.048  -1.335   0.040  -2.676   0.381
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.054  -0.010   0.076  -0.610   8.543   0.052   0.524  -0.053   0.377  -5.564
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.048   0.052   3.258   0.057  -0.373   0.029  -0.036
 -0.032  -0.315   0.093   0.062  -0.003   0.453   0.301  -0.013   0.181  -1.335   0.524   0.057  10.456  -0.124   0.869  -0.362
  0.003   0.028  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.890   0.040  -0.053  -0.373  -0.124   1.133  -0.025   0.037
 -0.034  -0.322   0.071  -0.002  -0.002   0.290   0.020  -0.007   0.040  -2.676   0.377   0.029   0.869  -0.025   1.692  -0.248
  0.014   0.194  -0.036  -0.015   0.002  -0.132  -0.032   0.007  -0.052   0.381  -5.564  -0.036  -0.362   0.037  -0.248   3.667
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.029  -0.036  -2.069  -0.038   0.242  -0.018   0.025
  0.028   0.198  -0.079  -0.055   0.003  -0.287  -0.208   0.008  -0.124   0.866  -0.364  -0.038  -6.931   0.087  -0.582   0.257
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.326   1.770  10.348
   10        2.235   6.314   1.674  10.223
   11        2.231   6.302   1.673  10.205
   12        2.230   6.320   1.627  10.177
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.625  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.326   1.631  10.191
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.316   1.615  10.159
   24        2.233   6.327   1.648  10.209
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.214
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.232   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.529   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.346   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.124
   49        1.574   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.619   3.341   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.093
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.552   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.546   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.546   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.294  57.820 725.947



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.007
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1231: real time    0.1236
    FORLOC:  cpu time    0.0334: real time    0.0335
    FORHF :  cpu time  113.3161: real time  115.4111
    FORNL :  cpu time    0.7776: real time    0.8279
    STRESS:  cpu time    2.3949: real time    2.4385
    FORCOR:  cpu time    0.3441: real time    0.3459
    FORHAR:  cpu time    0.0442: real time    0.0443
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21475.59849-21475.82952-14973.16368   210.25088   312.85271   300.94803
  Hartree  7279.80231  7282.07487 11516.17441    88.34392   194.07214   188.14573
  E(xc)   -3311.04839 -3311.04932 -3309.94732     0.37514     0.23163     0.21620
  Local     -86.46647   -89.01760-10772.30351  -275.21344  -498.76507  -481.36978
  n-local -1039.65869 -1039.46654 -1036.36173    -2.49693    -2.47129    -2.40593
  augment  2306.35880  2306.29668  2302.08573    -1.31637     0.27713     0.27418
  Kinetic 15836.63801 15836.20401 15789.50421   -19.30663    -4.11348    -3.74570
  Fock    -2681.59710 -2681.42592 -2681.30479    -0.65467    -1.03678    -1.01824
  -------------------------------------------------------------------------------------
  Total      -2.32680    -2.97012     3.92653    -0.01812     1.04699     1.04449
  in kB      -3.03621    -3.87567     5.12369    -0.02365     1.36621     1.36294
  external pressure =       -0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.889E+02 -.452E+01   0.116E+02 -.896E+02 0.479E+01   0.933E-01 -.268E+01 -.557E+00   0.376E-02 0.781E-02 -.389E-02
   0.147E+02 -.193E+03 0.163E+02   -.149E+02 0.190E+03 -.178E+02   -.539E-01 -.208E+01 -.157E+01   0.445E-02 0.697E-02 0.657E-03
   0.192E+03 -.160E+02 -.176E+02   -.189E+03 0.161E+02 0.191E+02   0.203E+01 0.365E-01 0.157E+01   -.799E-02 0.110E-01 -.154E-02
   0.313E+02 0.531E+02 0.243E+01   -.314E+02 -.531E+02 -.242E+01   0.280E-01 -.287E-01 0.110E+00   -.919E-02 0.120E-02 0.146E-02
   0.447E+02 -.450E+02 0.206E+00   -.444E+02 0.448E+02 -.223E+00   0.326E+00 -.297E+00 0.324E-01   -.904E-02 0.434E-02 -.685E-02
   -.898E+02 0.952E+01 0.186E+01   0.906E+02 -.951E+01 -.227E+01   0.261E+01 -.506E-01 0.488E+00   -.104E-01 -.367E-02 0.594E-02
   -.175E+02 0.155E+02 0.125E+01   0.178E+02 -.158E+02 -.123E+01   0.305E+00 -.286E+00 0.342E-01   0.685E-02 0.747E-02 0.786E-02
   -.528E+02 -.299E+02 -.156E+01   0.528E+02 0.299E+02 0.153E+01   0.287E-01 0.317E-01 -.604E-01   0.909E-04 0.124E-01 0.818E-04
   0.149E+02 0.960E+01 -.295E+03   -.153E+02 -.883E+01 0.292E+03   -.356E+00 0.151E+01 -.158E+01   0.306E-02 0.876E-02 -.860E-03
   -.171E+01 0.784E+02 -.149E+03   0.156E+01 -.803E+02 0.150E+03   -.996E-01 -.170E+01 0.118E+01   0.928E-03 0.131E-01 -.240E-01
   -.163E+01 -.104E+03 -.416E+02   0.134E+01 0.101E+03 0.406E+02   -.231E+00 -.232E+01 -.141E+00   0.179E-01 0.514E-02 -.376E-02
   0.458E+02 -.309E+02 -.450E+02   -.458E+02 0.308E+02 0.453E+02   -.151E+00 0.504E-02 0.137E+00   -.884E-02 0.102E-01 -.524E-02
   0.438E+02 0.292E+02 -.624E+02   -.440E+02 -.293E+02 0.622E+02   -.900E-02 -.162E+00 -.354E+00   -.851E-02 0.517E-02 -.342E-02
   0.233E+02 0.480E+01 -.188E+02   -.232E+02 -.483E+01 0.188E+02   0.291E-01 -.924E-01 -.313E-01   0.323E-01 0.641E-02 0.215E-03
   -.473E+02 -.212E+02 -.297E+02   0.472E+02 0.212E+02 0.302E+02   -.231E-01 0.642E-03 0.354E+00   -.180E-01 0.694E-02 -.636E-02
   -.211E+02 0.212E+02 -.329E+02   0.213E+02 -.213E+02 0.327E+02   0.904E-01 -.133E+00 -.118E+00   -.191E-01 -.850E-02 0.100E-01
   -.249E+02 -.113E+00 -.113E+02   0.249E+02 0.113E+00 0.114E+02   -.961E-01 -.121E+00 0.114E+00   0.267E-01 0.173E-01 0.523E-02
   0.302E+02 -.317E+02 0.678E-01   -.294E+02 0.309E+02 -.101E+00   0.604E+00 -.620E+00 -.429E-01   -.905E-02 -.106E-01 0.283E-02
   -.336E+00 0.194E+02 0.554E+01   -.232E+00 -.184E+02 -.512E+01   -.919E+00 0.592E+00 0.282E+00   -.554E-02 -.135E-01 0.216E-02
   0.240E+02 -.450E+01 -.429E+01   -.239E+02 0.443E+01 0.425E+01   0.898E-01 -.121E+00 0.107E+00   0.723E-02 0.855E-02 0.420E-02
   0.663E+01 -.231E+02 0.375E+01   -.658E+01 0.231E+02 -.372E+01   0.139E+00 -.521E-01 -.172E+00   -.930E-02 -.419E-02 0.198E-05
   0.286E+01 0.229E+02 0.172E+02   -.297E+01 -.226E+02 -.170E+02   -.143E+00 0.182E+00 0.153E+00   -.739E-03 0.623E-02 -.100E-01
   0.165E+01 0.147E+00 0.459E+00   -.154E+01 -.249E+00 -.431E+00   0.897E-01 -.130E-01 0.154E-01   0.795E-02 -.311E-02 0.123E-02
   -.188E+02 -.505E+00 -.462E+01   0.179E+02 0.108E+01 0.421E+01   -.665E+00 0.813E+00 -.258E+00   -.968E-03 0.256E-02 0.317E-02
   -.285E+01 0.323E+01 0.254E+00   0.310E+01 -.346E+01 -.265E+00   0.147E+00 -.209E+00 0.404E-02   -.175E-01 0.294E-02 0.427E-02
   -.227E+02 -.150E+01 -.179E+02   0.224E+02 0.158E+01 0.177E+02   -.173E+00 0.596E-01 -.164E+00   0.867E-02 0.177E-02 -.722E-03
   -.106E+02 -.146E+02 0.294E+03   0.984E+01 0.150E+02 -.292E+03   -.145E+01 0.327E+00 0.147E+01   -.308E-02 -.101E-01 0.650E-02
   0.206E+02 0.486E+02 0.316E+02   -.206E+02 -.486E+02 -.320E+02   0.416E-01 0.118E-01 -.344E+00   0.761E-02 -.857E-02 0.511E-02
   0.292E+02 -.469E+02 0.452E+02   -.293E+02 0.468E+02 -.455E+02   -.226E-01 0.673E-01 -.149E+00   0.185E-01 -.571E-02 0.635E-02
   0.109E+03 0.104E+01 0.410E+02   -.106E+03 -.799E+00 -.400E+02   0.247E+01 0.230E+00 0.878E-01   -.125E-01 -.925E-02 0.713E-02
   0.444E+00 0.251E+02 0.103E+02   -.427E+00 -.251E+02 -.104E+02   0.141E+00 0.508E-01 -.140E+00   0.380E-02 -.473E-02 0.234E-02
   -.479E+01 -.247E+02 0.181E+02   0.482E+01 0.246E+02 -.181E+02   0.498E-01 -.117E+00 0.138E-02   0.104E-01 -.156E-02 0.211E-02
   -.821E+02 0.178E+01 0.148E+03   0.840E+02 -.161E+01 -.149E+03   0.169E+01 0.826E-01 -.122E+01   -.612E-02 -.149E-01 0.211E-01
   -.215E+02 0.212E+02 0.328E+02   0.217E+02 -.214E+02 -.327E+02   0.268E+00 -.169E+00 0.796E-01   0.391E-02 -.162E-01 0.742E-02
   -.299E+02 -.394E+02 0.628E+02   0.299E+02 0.396E+02 -.625E+02   0.153E+00 0.113E+00 0.386E+00   0.186E-01 -.162E-01 0.364E-02
   0.903E+01 0.884E+01 -.134E+03   -.931E+01 -.797E+01 0.138E+03   0.244E+00 -.753E+00 -.350E+01   -.240E-02 -.106E-01 -.213E-01
   0.771E+00 0.928E+02 0.771E+02   -.850E+00 -.102E+03 -.842E+02   0.589E-01 0.789E+01 0.620E+01   0.483E-02 0.765E-02 -.173E-02
   0.913E+01 -.379E+02 0.675E+02   -.915E+01 0.356E+02 -.757E+02   0.197E-01 0.204E+01 0.721E+01   -.206E-02 -.632E-02 -.198E-02
   0.506E+02 -.439E+01 0.627E+02   -.518E+02 0.437E+01 -.702E+02   0.991E+00 0.793E-02 0.654E+01   -.634E-02 0.332E-02 -.188E-02
   0.108E+02 0.184E+02 0.856E+02   -.104E+02 -.190E+02 -.927E+02   -.318E+00 0.514E+00 0.625E+01   0.539E-02 0.294E-02 -.711E-02
   0.768E+01 -.988E+01 0.881E+02   -.677E+01 0.970E+01 -.955E+02   -.795E+00 0.156E+00 0.643E+01   0.506E-03 0.411E-03 0.787E-02
   -.321E+02 0.426E+01 0.725E+02   0.322E+02 -.430E+01 -.794E+02   -.657E-01 0.326E-01 0.604E+01   -.275E-03 0.437E-03 0.409E-02
   -.112E+02 0.144E+02 0.938E+02   0.112E+02 -.151E+02 -.101E+03   -.588E-01 0.569E+00 0.643E+01   0.668E-02 0.416E-02 0.307E-02
   -.153E+02 -.119E+02 0.926E+02   0.149E+02 0.117E+02 -.100E+03   0.336E+00 0.120E+00 0.664E+01   0.141E-01 0.366E-02 0.451E-02
   0.181E+03 0.792E+02 -.812E+01   -.221E+03 -.116E+03 0.341E+01   0.350E+02 0.319E+02 0.411E+01   0.180E-01 -.297E-03 -.143E-01
   -.262E+02 0.276E+03 -.177E+03   0.270E+02 -.295E+03 0.190E+03   -.667E+00 0.165E+02 -.110E+02   -.646E-03 -.391E-02 -.136E-02
   -.827E+00 0.544E+02 -.746E+02   0.930E+00 -.642E+02 0.797E+02   -.850E-01 0.852E+01 -.443E+01   -.160E-02 0.622E-02 -.359E-02
   0.633E+02 -.302E+02 -.122E+03   -.658E+02 0.295E+02 0.130E+03   0.215E+01 0.630E+00 -.687E+01   -.245E-02 0.140E-02 -.382E-02
   0.845E+02 0.380E+02 -.121E+03   -.876E+02 -.375E+02 0.128E+03   0.274E+01 -.457E+00 -.615E+01   -.164E-01 -.595E-02 -.652E-02
   0.185E+02 0.889E+01 -.100E+03   -.192E+02 -.976E+01 0.108E+03   0.615E+00 0.751E+00 -.643E+01   0.301E-02 0.533E-02 -.294E-02
   -.333E+02 -.236E+02 -.108E+03   0.321E+02 0.242E+02 0.116E+03   0.103E+01 -.512E+00 -.673E+01   -.926E-02 0.132E-01 0.688E-02
   -.185E+02 0.280E+02 -.102E+03   0.175E+02 -.287E+02 0.109E+03   0.940E+00 0.596E+00 -.601E+01   -.498E-02 -.971E-02 -.498E-03
   -.155E+02 0.313E+01 -.106E+03   0.157E+02 -.378E+01 0.113E+03   -.128E+00 0.566E+00 -.674E+01   0.524E-02 0.802E-02 0.586E-02
   -.104E+02 -.917E+01 0.137E+03   0.958E+01 0.946E+01 -.142E+03   0.745E+00 -.237E+00 0.389E+01   -.725E-03 -.110E-01 0.887E-02
   -.642E+01 0.320E+02 -.704E+02   0.668E+01 -.321E+02 0.772E+02   -.232E+00 0.367E-01 -.590E+01   0.612E-02 -.565E-02 0.254E-02
   0.409E+01 -.494E+02 -.624E+02   -.409E+01 0.505E+02 0.698E+02   -.588E-02 -.935E+00 -.648E+01   0.400E-02 0.590E-02 0.954E-02
   0.359E+02 -.865E+01 -.672E+02   -.332E+02 0.857E+01 0.754E+02   -.233E+01 0.806E-01 -.718E+01   -.227E-02 -.271E-02 0.188E-02
   0.112E+02 0.162E+02 -.927E+02   -.109E+02 -.158E+02 0.100E+03   -.253E+00 -.333E+00 -.667E+01   -.720E-02 -.591E-02 -.330E-02
   0.106E+02 -.847E+01 -.887E+02   -.104E+02 0.759E+01 0.962E+02   -.108E+00 0.772E+00 -.649E+01   -.405E-02 0.382E-03 0.395E-02
   -.950E+02 -.100E+01 -.752E+02   0.104E+03 0.110E+01 0.821E+02   -.818E+01 -.784E-01 -.607E+01   -.383E-02 -.730E-02 0.628E-02
   -.170E+02 0.122E+02 -.952E+02   0.179E+02 -.124E+02 0.103E+03   -.821E+00 0.174E+00 -.658E+01   -.373E-02 -.401E-02 -.147E-02
   -.178E+02 -.104E+02 -.862E+02   0.184E+02 0.100E+02 0.935E+02   -.499E+00 0.279E+00 -.633E+01   -.752E-02 -.601E-02 0.593E-02
   -.827E+02 -.184E+03 0.595E+00   0.120E+03 0.224E+03 0.432E+01   -.320E+02 -.352E+02 -.424E+01   -.826E-02 -.565E-03 -.134E-01
   0.231E+02 0.339E+02 0.108E+03   -.235E+02 -.328E+02 -.115E+03   0.411E+00 -.104E+01 0.666E+01   0.977E-02 0.462E-02 0.136E-02
   0.296E+02 -.641E+02 0.121E+03   -.288E+02 0.666E+02 -.129E+03   -.658E+00 -.220E+01 0.685E+01   0.516E-02 -.175E-02 0.461E-05
   -.509E+02 0.129E+01 0.735E+02   0.605E+02 -.149E+01 -.785E+02   -.830E+01 0.171E+00 0.438E+01   -.142E-01 0.563E-02 0.508E-02
   -.412E+01 0.140E+02 0.106E+03   0.492E+01 -.140E+02 -.114E+03   -.694E+00 0.212E-01 0.681E+01   -.168E-02 -.606E-02 -.155E-02
   -.871E+01 -.185E+02 0.101E+03   0.961E+01 0.192E+02 -.109E+03   -.784E+00 -.622E+00 0.651E+01   -.204E-02 0.772E-02 0.359E-02
   -.275E+03 0.258E+02 0.177E+03   0.294E+03 -.266E+02 -.190E+03   -.164E+02 0.728E+00 0.110E+02   -.117E-02 -.727E-02 0.393E-02
   -.293E+02 0.193E+02 0.103E+03   0.301E+02 -.183E+02 -.110E+03   -.706E+00 -.834E+00 0.604E+01   -.458E-02 -.208E-02 -.676E-02
   -.386E+02 -.856E+02 0.120E+03   0.382E+02 0.889E+02 -.127E+03   0.417E+00 -.289E+01 0.611E+01   0.208E-03 0.212E-01 0.119E-01
   0.277E+01 -.478E+02 0.172E+03   -.200E+01 0.494E+02 -.181E+03   -.659E+00 -.140E+01 0.842E+01   -.527E-02 -.118E-02 0.589E-02
   -.133E+02 0.337E+02 0.163E+03   0.150E+02 -.334E+02 -.170E+03   -.152E+01 -.312E+00 0.665E+01   0.463E-02 -.371E-02 0.404E-02
   0.119E+02 0.633E+00 0.103E+03   -.121E+02 -.271E+00 -.109E+03   0.143E+00 -.329E+00 0.533E+01   0.725E-02 0.420E-02 0.398E-02
   0.338E+02 -.222E+02 0.125E+03   -.360E+02 0.223E+02 -.133E+03   0.199E+01 -.684E-01 0.706E+01   -.906E-02 0.473E-02 0.234E-02
   0.381E+02 0.145E+02 0.107E+03   -.406E+02 -.139E+02 -.113E+03   0.221E+01 -.524E+00 0.572E+01   -.121E-01 -.134E-01 0.407E-02
   -.855E+00 0.271E+01 0.103E+03   0.661E+00 -.279E+01 -.110E+03   0.169E+00 0.696E-01 0.605E+01   -.390E-02 -.103E-04 0.200E-02
   -.173E+02 -.316E+02 0.157E+03   0.164E+02 0.328E+02 -.166E+03   0.787E+00 -.965E+00 0.759E+01   -.620E-02 0.446E-02 0.299E-02
   -.465E+00 0.308E+02 0.129E+03   -.143E+01 -.314E+02 -.135E+03   0.167E+01 0.549E+00 0.557E+01   -.428E-02 -.906E-02 0.320E-03
   -.859E+01 0.710E+00 0.114E+03   0.849E+01 -.708E+00 -.122E+03   0.780E-01 -.648E-02 0.677E+01   0.827E-02 0.110E-01 -.547E-02
   -.195E+02 -.695E+01 -.133E+03   0.209E+02 0.740E+01 0.148E+03   -.124E+01 -.394E+00 -.128E+02   0.343E-02 0.231E-02 0.578E-02
   0.585E+01 0.647E+01 -.742E+02   -.570E+01 -.590E+01 0.791E+02   -.148E+00 -.493E+00 -.425E+01   0.800E-02 0.226E-02 0.646E-04
   0.119E+02 0.536E+01 -.876E+02   -.120E+02 -.662E+01 0.938E+02   0.354E-01 0.109E+01 -.537E+01   -.360E-02 -.752E-02 -.600E-02
   0.224E+02 -.730E+01 -.919E+02   -.233E+02 0.758E+01 0.100E+03   0.808E+00 -.235E+00 -.709E+01   -.637E-02 -.105E-02 -.101E-01
   -.534E+01 0.716E+01 -.915E+02   0.589E+01 -.692E+01 0.982E+02   -.492E+00 -.210E+00 -.583E+01   0.176E-02 -.804E-03 -.145E-02
   -.485E+01 -.324E+01 -.992E+02   0.520E+01 0.315E+01 0.107E+03   -.312E+00 0.812E-01 -.652E+01   0.511E-03 0.293E-02 -.441E-02
   0.121E+01 -.148E+02 -.640E+02   -.145E+01 0.163E+02 0.689E+02   0.204E+00 -.124E+01 -.425E+01   0.489E-02 -.974E-02 0.333E-03
   -.449E+01 0.103E+02 -.103E+03   0.443E+01 -.108E+02 0.111E+03   0.536E-01 0.398E+00 -.660E+01   0.194E-02 -.117E-02 -.108E-02
   -.668E+01 -.159E+02 -.116E+03   0.653E+01 0.174E+02 0.125E+03   0.124E+00 -.129E+01 -.781E+01   0.512E-02 0.896E-03 -.330E-02
   0.477E+02 -.333E+01 -.170E+03   -.494E+02 0.254E+01 0.180E+03   0.150E+01 0.690E+00 -.834E+01   -.297E-02 -.286E-02 -.367E-02
   0.305E+02 0.162E+02 -.159E+03   -.316E+02 -.152E+02 0.167E+03   0.943E+00 -.813E+00 -.767E+01   0.134E-02 0.418E-02 -.965E-02
   0.228E+02 -.323E+02 -.124E+03   -.230E+02 0.346E+02 0.132E+03   0.180E+00 -.196E+01 -.704E+01   0.226E-02 0.781E-02 -.106E-01
   0.128E+01 -.128E+02 -.103E+03   -.184E+01 0.131E+02 0.109E+03   0.493E+00 -.229E+00 -.530E+01   -.177E-02 0.438E-02 -.697E-02
   -.493E+00 0.885E+01 -.112E+03   0.466E+00 -.881E+01 0.120E+03   0.252E-01 -.260E-01 -.666E+01   -.167E-02 -.144E-02 -.482E-03
   -.121E+01 0.179E+00 -.104E+03   0.117E+01 0.740E-01 0.111E+03   0.339E-01 -.230E+00 -.608E+01   -.625E-02 0.101E-01 -.669E-02
   -.327E+02 0.125E+02 -.163E+03   0.323E+02 -.142E+02 0.170E+03   0.371E+00 0.150E+01 -.669E+01   -.228E-02 -.181E-02 -.669E-02
   -.308E+02 -.102E+01 -.129E+03   0.314E+02 0.294E+01 0.135E+03   -.492E+00 -.168E+01 -.559E+01   -.472E-02 0.481E-02 -.147E-02
   -.134E+02 -.359E+02 -.105E+03   0.127E+02 0.383E+02 0.112E+03   0.557E+00 -.211E+01 -.563E+01   0.736E-02 0.777E-02 0.129E-02
   0.748E+01 0.204E+02 0.135E+03   -.804E+01 -.219E+02 -.150E+03   0.497E+00 0.140E+01 0.128E+02   0.336E-02 -.173E-01 -.326E-02
   0.162E+02 -.315E+01 0.650E+02   -.178E+02 0.351E+01 -.699E+02   0.144E+01 -.306E+00 0.432E+01   0.114E-01 -.138E-02 -.414E-02
   0.599E+01 -.194E+02 0.923E+02   -.615E+01 0.202E+02 -.100E+03   0.132E+00 -.653E+00 0.709E+01   0.147E-01 0.105E-02 0.422E-02
   -.528E+01 -.111E+02 0.883E+02   0.654E+01 0.110E+02 -.945E+02   -.108E+01 0.104E+00 0.538E+01   -.109E-01 -.317E-02 0.564E-03
   0.189E+02 0.716E+01 0.116E+03   -.207E+02 -.701E+01 -.125E+03   0.159E+01 -.121E+00 0.777E+01   -.470E-02 -.816E-02 0.188E-02
   0.143E+01 0.618E+01 0.994E+02   -.115E+01 -.664E+01 -.107E+03   -.250E+00 0.403E+00 0.655E+01   0.945E-02 0.382E-04 0.115E-02
   -.496E+01 -.578E+01 0.731E+02   0.424E+01 0.562E+01 -.779E+02   0.624E+00 0.136E+00 0.415E+01   -.308E-02 0.331E-02 0.745E-03
   -.832E+01 0.648E+01 0.103E+03   0.853E+01 -.660E+01 -.110E+03   -.183E+00 0.126E+00 0.658E+01   -.103E-01 -.768E-02 -.253E-02
   -.829E+01 0.508E+01 0.908E+02   0.816E+01 -.556E+01 -.974E+02   0.106E+00 0.421E+00 0.578E+01   0.398E-02 0.614E-03 0.368E-03
 -----------------------------------------------------------------------------------------------
   0.275E+02 -.278E+02 -.771E+00   0.385E-12 -.192E-12 0.554E-12   -.109E+02 0.112E+02 0.182E+00   0.247E-02 0.585E-02 0.201E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02278      5.49277      2.37725        -0.000657      0.004513     -0.000215
      0.01293      9.19803      2.42661        -0.000933     -0.016360      0.004046
      4.03490      1.89698      2.34787         0.009334     -0.011778     -0.015805
      3.78941      5.65482      2.39362         0.011866      0.006044     -0.009690
      3.79978      9.43278      2.38967         0.001874      0.003416      0.000473
      7.73351      1.89366      2.39727         0.001343      0.004694     -0.004794
      7.58568      5.65133      2.39096        -0.010240     -0.009545      0.005260
      7.57806      9.44713      2.38633         0.002347     -0.007551      0.010009
     11.27732      0.04018      9.31508        -0.002231      0.009392     -0.006150
     11.29557      3.59832      0.06676         0.000709     -0.006975      0.002986
     -0.01164      7.46648     -0.01297         0.000772     -0.002878      0.005567
      3.77633      0.00018     -0.00661         0.011112     -0.005120      0.007521
      3.76821      3.77705      9.55870         0.000469     -0.002953      0.012211
      3.79039      7.55181      0.00333        -0.009097     -0.005673      0.008608
      7.53057      0.00792      0.00261         0.002623      0.002080      0.000737
      7.55822      3.77278     -0.00980         0.008532     -0.006901      0.014131
      7.55526      7.55209      0.00952        -0.005514     -0.003018      0.002399
      1.95896     11.26411      7.17805        -0.015906      0.013470     -0.006901
      1.83483      3.87720      7.25362        -0.012310      0.012964      0.004765
      1.90036      7.56392      7.21358         0.000355      0.000177     -0.019683
      5.65962      0.00933      7.14237         0.001089     -0.007883     -0.002634
      5.64949      3.80001      7.18851         0.000939      0.005089      0.006660
      5.67859      7.55427      7.17829         0.004665      0.001471      0.006889
      9.34310      0.06214      7.10408         0.004471     -0.001182     -0.004212
      9.43758      3.77956      7.17811         0.002552      0.009265     -0.009046
      9.43048      7.56914      7.16466        -0.014887      0.001768      0.008785
      1.86867      1.94536      5.03978        -0.004654     -0.013009      0.000666
      1.90775      5.69132      4.77734        -0.004045      0.012358      0.000190
      1.90860      9.44504      4.78327         0.004453     -0.000659      0.005932
      5.77357      1.91831      4.79131         0.005488     -0.006486     -0.002472
      5.68479      5.67359      4.76823        -0.001510     -0.008037     -0.003084
      5.67915      9.43665      4.77279         0.008549      0.004718     -0.001034
      9.63699      1.92503      4.70750        -0.010562      0.007801     -0.016440
      9.46946      5.66106      4.78657        -0.005583     -0.013521     -0.003980
      9.45669      9.45796      4.79824        -0.014014      0.009148     -0.001350
     11.28935      1.79875      0.09829        -0.002394      0.002272      0.006186
     -0.00715      5.70967      0.36013        -0.005516     -0.010278     -0.009954
     -0.01000      9.65216      0.64225         0.005758      0.007288      0.000250
      3.79191      1.88950      0.36670        -0.001812      0.001230      0.000409
      3.79241      5.67422      0.41641        -0.013419     -0.009735      0.001434
      3.82391      9.44333      0.41767        -0.002404     -0.006169     -0.002613
      7.59835      1.89157      0.40529         0.001346     -0.001536     -0.002898
      7.56579      5.67507      0.41048        -0.003767     -0.011273      0.002447
      7.53234      9.44368      0.41182        -0.007853     -0.003625     -0.001762
      0.51417      0.53693      2.29845         0.010679      0.009452      0.012951
      0.06329      3.78556      1.90311         0.002071     -0.009003     -0.006969
      0.01383      7.49638      2.00298         0.002503      0.014276     -0.002531
      3.74608      0.02306      1.96634        -0.002862     -0.003228     -0.009672
      3.73157      3.75996      1.97536        -0.000011      0.003874      0.006919
      3.76562      7.55970      1.98820        -0.002104     -0.003618     -0.000572
      7.56370      0.00468      1.96362        -0.000980     -0.003171     -0.000805
      7.58078      3.78120      1.98002         0.003727     -0.002049     -0.011985
      7.58288      7.56112      1.98846        -0.003801      0.006002      0.000360
      0.11440      1.93233      4.65951         0.012772      0.004728      0.003987
      0.02267      5.62577      4.37572        -0.001539     -0.003144     -0.008420
      0.02106      9.43208      4.41044        -0.008560     -0.000939     -0.005214
      3.56479      1.91280      4.12459        -0.006874      0.010748      0.003246
      3.78980      5.69472      4.36705         0.001212      0.005383      0.000416
      3.78780      9.40407      4.36023         0.011713      0.003867     -0.000165
      7.52466      1.91575      4.42551         0.018124      0.001991     -0.000959
      7.55868      5.65732      4.36716         0.010218      0.009911      0.003784
      7.55895      9.43835      4.36203        -0.008676      0.002042     -0.005955
      1.35809      1.38169      2.44641        -0.003790     -0.014429      0.009653
      1.90791      5.66272      2.81377         0.001076     -0.004486      0.007506
      1.88656      9.48589      2.81115         0.000869     -0.000579     -0.002521
      5.73575      1.89377      2.78146        -0.003344     -0.000244     -0.000256
      5.67197      5.65502      2.79063        -0.000238     -0.006667     -0.002551
      5.67260      9.46678      2.79026        -0.006641     -0.001229      0.000065
      9.44083      1.84245      2.87231         0.004058      0.001638      0.010831
      9.45364      5.64366      2.79989         0.004970      0.005583     -0.003464
      9.47171      9.50789      2.80102         0.010555     -0.008404     -0.004535
      1.94883     -0.00682      5.23023         0.010097     -0.003078     -0.001598
      1.95138      3.83126      5.26685         0.010613      0.000742     -0.012476
      1.89554      7.55928      5.21207        -0.003985     -0.012120      0.008537
      5.60535      0.01632      5.17128         0.003094      0.007135     -0.010018
      5.60007      3.78392      5.18221         0.005108      0.001964      0.001412
      5.67501      7.55562      5.19167        -0.008206     -0.006698     -0.000920
      9.43888      0.02304      5.16579         0.005756     -0.000555      0.009500
      9.43784      3.78698      5.19437         0.003635      0.006168      0.002027
      9.45459      7.55497      5.18260        -0.001541      0.007298     -0.001470
      1.95080      1.90254      6.86867         0.005329     -0.006709      0.002006
      1.88480      5.70849      6.81248        -0.006948     -0.000046     -0.002615
      1.92456      9.42578      6.78277        -0.002640     -0.010541     -0.005606
      5.64380      1.90381      6.74507         0.006412      0.008369      0.004469
      5.68987      5.67085      6.75815        -0.011275      0.006247     -0.000942
      5.68410      9.43965      6.74992        -0.000610      0.003991     -0.000692
      9.43074      1.90107      6.79928         0.005293      0.003369     -0.009605
      9.44001      5.68157      6.76066         0.005938      0.003364      0.013092
      9.40398      9.44232      6.73965        -0.000446      0.002202      0.000853
      1.90981     -0.04254      9.12989        -0.006232      0.001904     -0.005177
      1.87992      3.79361      9.18932         0.004791     -0.004095      0.006800
      1.89222      7.62496      9.18658        -0.016541     -0.001593     -0.009228
      5.66648      0.01962      9.14418         0.001697     -0.005735     -0.007124
      5.66862      3.77899      9.17391        -0.003639      0.003980     -0.007537
      5.67466      7.56100      9.16174        -0.012015      0.000203      0.019795
      9.39166     11.27878      9.09123         0.014488     -0.006042      0.005136
      9.43379      3.79595      9.16112         0.008272      0.000475      0.003889
      9.44499      7.62795      9.17418        -0.010450     -0.004196      0.000490
      0.00063     11.26835      7.48965         0.003013      0.007782     -0.004527
     -0.00127      3.79801      7.55562         0.015275      0.000792      0.007729
      0.00266      7.57680      7.61248         0.005498      0.005807     -0.001619
      3.79823     11.29792      7.57463         0.005237      0.009736      0.003679
      3.78242      3.82372      7.61582         0.006136     -0.002198      0.004812
      3.78906      7.54124      7.60565        -0.000320      0.007040      0.001041
      7.51597      0.02196      7.54344        -0.006730      0.001106     -0.002775
      7.54112      3.78157      7.59427        -0.012616      0.006586      0.001614
      7.55919      7.54174      7.59815        -0.007952      0.002025      0.000062
 -----------------------------------------------------------------------------------
    total drift:                               -0.054930     -0.096060     -0.127644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28310564 eV

  energy  without entropy=    -1176.28310564  energy(sigma->0) =    -1176.28310564
 
 d Force = 0.4157381E-03[ 0.168E-03, 0.664E-03]  d Energy = 0.4115388E-03 0.420E-05
 d Force = 0.1296679E+01[ 0.129E+01, 0.130E+01]  d Ewald  = 0.1296679E+01 0.836E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7714: real time    2.7879


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000412  1 .order   -0.000416   -0.000664   -0.000168
  (g-gl).g = 0.836E-03      g.g   = 0.101E-02  gl.gl    = 0.898E-03
 g(Force)  = 0.101E-02   g(Stress)= 0.000E+00 ortho     = 0.506E-05
 gamma     =   0.93158
 trial     =   0.65428
 opt step  =   0.87519  (harmonic =   0.87519) maximal distance =0.00136133
 next E    = -1176.283138   (d E  =  -0.00044)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0512
    FEWALD:  cpu time    0.0032: real time    0.0033

 real space projection operators:
  total allocation   :      26263.86 KBytes
  max/ min on nodes  :       2202.47       2179.94

    ORTHCH:  cpu time    0.3284: real time    0.3320
     LOOP+:  cpu time  368.1065: real time  376.0534


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3217
    SETDIJ:  cpu time    2.4415: real time    2.4427
     EDDAV:  cpu time   58.6752: real time   59.2746
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1282: real time    0.1288
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5638: real time   62.1700

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2726094E-03  (-0.1364751E-02)
 number of electron     851.9999977 magnetization      -0.0000000
 augmentation part      163.9812786 magnetization       0.0002596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.50745708
  -Hartree energ DENC   =    -26077.69237042
  -exchange      EXHF   =      2658.00696451
  -V(xc)+E(xc)   XCENC  =      3214.40545624
  PAW double counting   =    104464.43370506  -103504.02585538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.72040328
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28283748 eV

  energy without entropy =    -1176.28283748  energy(sigma->0) =    -1176.28283748
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3206: real time    0.3255
    SETDIJ:  cpu time    2.4429: real time    2.4440
     EDDAV:  cpu time   58.0504: real time   58.3978
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1232
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9389: real time   61.2927

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2772539E-03  (-0.1472899E-03)
 number of electron     851.9999977 magnetization      -0.0000000
 augmentation part      163.9812816 magnetization       0.0002558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.50745708
  -Hartree energ DENC   =    -26077.67610534
  -exchange      EXHF   =      2658.00298977
  -V(xc)+E(xc)   XCENC  =      3214.40453386
  PAW double counting   =    104464.12867480  -103503.72105532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.73181829
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28311473 eV

  energy without entropy =    -1176.28311473  energy(sigma->0) =    -1176.28311473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3950: real time    0.4053
    SETDIJ:  cpu time    2.4514: real time    2.4627
     EDDAV:  cpu time   58.6324: real time   59.1811
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1225
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6033: real time   62.1738

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) :-0.1971819E-04  (-0.1483399E-04)
 number of electron     851.9999977 magnetization      -0.0000000
 augmentation part      163.9813874 magnetization       0.0002554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.50745708
  -Hartree energ DENC   =    -26077.65963896
  -exchange      EXHF   =      2658.00372331
  -V(xc)+E(xc)   XCENC  =      3214.40417733
  PAW double counting   =    104463.86329888  -103503.45623786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.74812294
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28313445 eV

  energy without entropy =    -1176.28313445  energy(sigma->0) =    -1176.28313445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3239: real time    0.3244
    SETDIJ:  cpu time    2.4486: real time    2.4509
     EDDAV:  cpu time   56.7532: real time   57.2186
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.5265: real time   59.9948

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4529720E-06  (-0.8346073E-06)
 number of electron     851.9999977 magnetization      -0.0000000
 augmentation part      163.9813874 magnetization       0.0002554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.50745708
  -Hartree energ DENC   =    -26077.65334314
  -exchange      EXHF   =      2658.00399063
  -V(xc)+E(xc)   XCENC  =      3214.40409459
  PAW double counting   =    104463.70269681  -103503.29618675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.75405194
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28313400 eV

  energy without entropy =    -1176.28313400  energy(sigma->0) =    -1176.28313400
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0864       2 -72.0760       3 -72.0771       4 -72.4813       5 -72.5185
       6 -72.0946       7 -72.4308       8 -72.4810       9 -72.0351      10 -72.0455
      11 -72.4207      12 -72.4922      13 -72.4332      14 -72.4995      15 -72.4535
      16 -72.4064      17 -72.4524      18 -72.4651      19 -72.3578      20 -72.4728
      21 -72.4718      22 -72.4686      23 -72.5169      24 -72.3633      25 -72.3694
      26 -72.4655      27 -72.0239      28 -72.4547      29 -72.4939      30 -72.4056
      31 -72.4517      32 -72.5004      33 -72.0479      34 -72.3995      35 -72.4293
      36 -63.8566      37 -64.0976      38 -64.1429      39 -64.1391      40 -64.1620
      41 -64.1795      42 -64.0793      43 -64.1058      44 -64.1100      45 -68.9185
      46 -63.8931      47 -64.6561      48 -64.1980      49 -64.1516      50 -64.1729
      51 -64.1378      52 -64.0892      53 -64.1144      54 -63.8698      55 -64.0789
      56 -64.1434      57 -64.1445      58 -64.1167      59 -64.1871      60 -64.1198
      61 -64.1002      62 -64.1605      63 -68.9187      64 -64.1330      65 -64.1977
      66 -64.6740      67 -64.1167      68 -64.1819      69 -63.8943      70 -64.0908
      71 -64.1503      72 -64.1972      73 -64.1485      74 -64.1340      75 -64.1752
      76 -64.1483      77 -64.1576      78 -64.1173      79 -64.0199      80 -64.0775
      81 -64.4229      82 -64.2441      83 -64.3199      84 -64.2019      85 -64.1643
      86 -64.1877      87 -63.9764      88 -64.0544      89 -64.0969      90 -64.1974
      91 -64.1113      92 -64.1792      93 -64.1260      94 -64.0912      95 -64.1544
      96 -64.1526      97 -64.0203      98 -64.1400      99 -64.4296     100 -63.9788
     101 -64.2013     102 -64.3219     103 -64.0971     104 -64.1866     105 -64.2540
     106 -64.0603     107 -64.1656
 
 
 
 E-fermi :   2.3966     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966441137

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4908      1.00000
      2     -58.4796      1.00000
      3     -58.4669      1.00000
      4     -58.4659      1.00000
      5     -58.4601      1.00000
      6     -58.4572      1.00000
      7     -58.4446      1.00000
      8     -58.4441      1.00000
      9     -58.4434      1.00000
     10     -58.4395      1.00000
     11     -58.4366      1.00000
     12     -58.4322      1.00000
     13     -58.4299      1.00000
     14     -58.4138      1.00000
     15     -58.4132      1.00000
     16     -58.4116      1.00000
     17     -58.4092      1.00000
     18     -58.3995      1.00000
     19     -58.3959      1.00000
     20     -58.3922      1.00000
     21     -58.3900      1.00000
     22     -58.3890      1.00000
     23     -58.3651      1.00000
     24     -58.3592      1.00000
     25     -58.3396      1.00000
     26     -58.3345      1.00000
     27     -58.3233      1.00000
     28     -58.1267      1.00000
     29     -58.1262      1.00000
     30     -58.0934      1.00000
     31     -58.0870      1.00000
     32     -58.0722      1.00000
     33     -58.0633      1.00000
     34     -58.0319      1.00000
     35     -58.0268      1.00000
     36     -33.3137      1.00000
     37     -33.2905      1.00000
     38     -33.2788      1.00000
     39     -33.2604      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2333      1.00000
     43     -33.2295      1.00000
     44     -33.2103      1.00000
     45     -33.2093      1.00000
     46     -33.2048      1.00000
     47     -33.2038      1.00000
     48     -33.1988      1.00000
     49     -33.1919      1.00000
     50     -33.1846      1.00000
     51     -33.1700      1.00000
     52     -33.1642      1.00000
     53     -33.1608      1.00000
     54     -33.1496      1.00000
     55     -33.1394      1.00000
     56     -33.1328      1.00000
     57     -33.1224      1.00000
     58     -33.1186      1.00000
     59     -33.1163      1.00000
     60     -33.1125      1.00000
     61     -33.1078      1.00000
     62     -33.0982      1.00000
     63     -33.0919      1.00000
     64     -33.0903      1.00000
     65     -33.0862      1.00000
     66     -33.0827      1.00000
     67     -33.0719      1.00000
     68     -33.0696      1.00000
     69     -33.0685      1.00000
     70     -33.0646      1.00000
     71     -33.0637      1.00000
     72     -33.0522      1.00000
     73     -33.0507      1.00000
     74     -33.0490      1.00000
     75     -33.0447      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0331      1.00000
     79     -33.0296      1.00000
     80     -33.0268      1.00000
     81     -33.0229      1.00000
     82     -33.0222      1.00000
     83     -33.0138      1.00000
     84     -33.0103      1.00000
     85     -33.0075      1.00000
     86     -32.9990      1.00000
     87     -32.9972      1.00000
     88     -32.9923      1.00000
     89     -32.9918      1.00000
     90     -32.9861      1.00000
     91     -32.9783      1.00000
     92     -32.9707      1.00000
     93     -32.9659      1.00000
     94     -32.9594      1.00000
     95     -32.9574      1.00000
     96     -32.9479      1.00000
     97     -32.9466      1.00000
     98     -32.9434      1.00000
     99     -32.9419      1.00000
    100     -32.9349      1.00000
    101     -32.9295      1.00000
    102     -32.9221      1.00000
    103     -32.9179      1.00000
    104     -32.9148      1.00000
    105     -32.9126      1.00000
    106     -32.9047      1.00000
    107     -32.9026      1.00000
    108     -32.8982      1.00000
    109     -32.8879      1.00000
    110     -32.8867      1.00000
    111     -32.8838      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8671      1.00000
    115     -32.8622      1.00000
    116     -32.8572      1.00000
    117     -32.8560      1.00000
    118     -32.8490      1.00000
    119     -32.8429      1.00000
    120     -32.8154      1.00000
    121     -32.7936      1.00000
    122     -32.7731      1.00000
    123     -32.7705      1.00000
    124     -32.7662      1.00000
    125     -32.7162      1.00000
    126     -32.7134      1.00000
    127     -32.6970      1.00000
    128     -32.6940      1.00000
    129     -32.6898      1.00000
    130     -32.6841      1.00000
    131     -32.6788      1.00000
    132     -32.6739      1.00000
    133     -32.6717      1.00000
    134     -32.6650      1.00000
    135     -32.6381      1.00000
    136     -32.6305      1.00000
    137     -32.6141      1.00000
    138     -32.6000      1.00000
    139     -32.5693      1.00000
    140     -32.5611      1.00000
    141     -26.5670      1.00000
    142     -17.1678      1.00000
    143     -16.8090      1.00000
    144     -16.7983      1.00000
    145     -16.7684      1.00000
    146     -16.7020      1.00000
    147     -16.5840      1.00000
    148     -16.5731      1.00000
    149     -16.5214      1.00000
    150     -16.4988      1.00000
    151     -16.4662      1.00000
    152     -16.4265      1.00000
    153     -16.2788      1.00000
    154     -16.2365      1.00000
    155     -16.2198      1.00000
    156     -16.1230      1.00000
    157     -16.0986      1.00000
    158     -16.0498      1.00000
    159     -15.9790      1.00000
    160     -15.9707      1.00000
    161     -15.9617      1.00000
    162     -15.9536      1.00000
    163     -15.9518      1.00000
    164     -15.9457      1.00000
    165     -15.9094      1.00000
    166     -15.9064      1.00000
    167     -15.8972      1.00000
    168     -15.8833      1.00000
    169     -15.8721      1.00000
    170     -15.8645      1.00000
    171     -15.8570      1.00000
    172     -15.8481      1.00000
    173     -15.8408      1.00000
    174     -15.8311      1.00000
    175     -15.8094      1.00000
    176     -15.8050      1.00000
    177     -15.7788      1.00000
    178     -15.7518      1.00000
    179     -15.6984      1.00000
    180     -15.6668      1.00000
    181     -15.6606      1.00000
    182     -15.6471      1.00000
    183     -15.6398      1.00000
    184     -15.6329      1.00000
    185     -15.6292      1.00000
    186     -15.6049      1.00000
    187     -15.5770      1.00000
    188     -15.5621      1.00000
    189     -15.5556      1.00000
    190     -15.5431      1.00000
    191     -15.5308      1.00000
    192     -15.5280      1.00000
    193     -15.5163      1.00000
    194     -15.4985      1.00000
    195     -15.4831      1.00000
    196     -15.4761      1.00000
    197     -15.4637      1.00000
    198     -15.4576      1.00000
    199     -15.4459      1.00000
    200     -15.4376      1.00000
    201     -15.4279      1.00000
    202     -15.4116      1.00000
    203     -15.4010      1.00000
    204     -15.3706      1.00000
    205     -15.3462      1.00000
    206     -15.3327      1.00000
    207     -15.3008      1.00000
    208     -15.1673      1.00000
    209     -15.1050      1.00000
    210     -15.0736      1.00000
    211     -15.0432      1.00000
    212     -13.2922      1.00000
    213      -6.4634      1.00000
    214      -6.1004      1.00000
    215      -4.3050      1.00000
    216      -3.0486      1.00000
    217      -3.0163      1.00000
    218      -3.0146      1.00000
    219      -2.9847      1.00000
    220      -2.9782      1.00000
    221      -2.9685      1.00000
    222      -2.9662      1.00000
    223      -2.9573      1.00000
    224      -2.9229      1.00000
    225      -2.9020      1.00000
    226      -2.8994      1.00000
    227      -2.8854      1.00000
    228      -2.8480      1.00000
    229      -2.8461      1.00000
    230      -2.8409      1.00000
    231      -2.8015      1.00000
    232      -2.7696      1.00000
    233      -2.7473      1.00000
    234      -2.7311      1.00000
    235      -2.6402      1.00000
    236      -2.5113      1.00000
    237      -2.5007      1.00000
    238      -2.4299      1.00000
    239      -2.3732      1.00000
    240      -2.3702      1.00000
    241      -2.3245      1.00000
    242      -2.3183      1.00000
    243      -2.2632      1.00000
    244      -2.1699      1.00000
    245      -2.1483      1.00000
    246      -2.1328      1.00000
    247      -2.0922      1.00000
    248      -1.9844      1.00000
    249      -1.9806      1.00000
    250      -1.9771      1.00000
    251      -1.9331      1.00000
    252      -1.9295      1.00000
    253      -1.9208      1.00000
    254      -1.9123      1.00000
    255      -1.9070      1.00000
    256      -1.9029      1.00000
    257      -1.8872      1.00000
    258      -1.8819      1.00000
    259      -1.8649      1.00000
    260      -1.8567      1.00000
    261      -1.8311      1.00000
    262      -1.8112      1.00000
    263      -1.7794      1.00000
    264      -1.7782      1.00000
    265      -1.7604      1.00000
    266      -1.7423      1.00000
    267      -1.7193      1.00000
    268      -1.7102      1.00000
    269      -1.7009      1.00000
    270      -1.6635      1.00000
    271      -1.6517      1.00000
    272      -1.6406      1.00000
    273      -1.6401      1.00000
    274      -1.6084      1.00000
    275      -1.5945      1.00000
    276      -1.5760      1.00000
    277      -1.5635      1.00000
    278      -1.4594      1.00000
    279      -1.4385      1.00000
    280      -1.4229      1.00000
    281      -1.4127      1.00000
    282      -1.3617      1.00000
    283      -1.3534      1.00000
    284      -1.3193      1.00000
    285      -1.2969      1.00000
    286      -1.2911      1.00000
    287      -1.2616      1.00000
    288      -1.2572      1.00000
    289      -1.2324      1.00000
    290      -1.2248      1.00000
    291      -1.2179      1.00000
    292      -1.2109      1.00000
    293      -1.1850      1.00000
    294      -1.1749      1.00000
    295      -1.1576      1.00000
    296      -1.1493      1.00000
    297      -1.1282      1.00000
    298      -1.1226      1.00000
    299      -1.1074      1.00000
    300      -1.0998      1.00000
    301      -1.0832      1.00000
    302      -1.0781      1.00000
    303      -1.0622      1.00000
    304      -1.0536      1.00000
    305      -1.0372      1.00000
    306      -1.0228      1.00000
    307      -1.0159      1.00000
    308      -0.9933      1.00000
    309      -0.9721      1.00000
    310      -0.9558      1.00000
    311      -0.9512      1.00000
    312      -0.9483      1.00000
    313      -0.9476      1.00000
    314      -0.9121      1.00000
    315      -0.9060      1.00000
    316      -0.8987      1.00000
    317      -0.8402      1.00000
    318      -0.8180      1.00000
    319      -0.7980      1.00000
    320      -0.7553      1.00000
    321      -0.7134      1.00000
    322      -0.7103      1.00000
    323      -0.6299      1.00000
    324      -0.5957      1.00000
    325      -0.5479      1.00000
    326      -0.5305      1.00000
    327      -0.4898      1.00000
    328      -0.3456      1.00000
    329      -0.2880      1.00000
    330      -0.2352      1.00000
    331      -0.2190      1.00000
    332      -0.2046      1.00000
    333      -0.1676      1.00000
    334      -0.1367      1.00000
    335      -0.1241      1.00000
    336      -0.1036      1.00000
    337      -0.1013      1.00000
    338      -0.0852      1.00000
    339      -0.0683      1.00000
    340      -0.0471      1.00000
    341      -0.0396      1.00000
    342      -0.0335      1.00000
    343      -0.0270      1.00000
    344      -0.0164      1.00000
    345       0.0607      1.00000
    346       0.0730      1.00000
    347       0.1164      1.00000
    348       0.1397      1.00000
    349       0.1696      1.00000
    350       0.2884      1.00000
    351       0.3345      1.00000
    352       0.3567      1.00000
    353       0.3791      1.00000
    354       0.4012      1.00000
    355       0.4114      1.00000
    356       0.4475      1.00000
    357       0.4605      1.00000
    358       0.4862      1.00000
    359       0.4926      1.00000
    360       0.5379      1.00000
    361       0.5502      1.00000
    362       0.5615      1.00000
    363       0.5937      1.00000
    364       0.6284      1.00000
    365       0.6536      1.00000
    366       0.6627      1.00000
    367       0.6881      1.00000
    368       0.7171      1.00000
    369       0.7245      1.00000
    370       0.7487      1.00000
    371       0.7789      1.00000
    372       0.8013      1.00000
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    381       1.0876      1.00000
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    383       1.1627      1.00000
    384       1.1838      1.00000
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    386       1.2205      1.00000
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    411       1.6625      1.00000
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    413       1.7797      1.00000
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    421       2.0073      1.00000
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    426       2.1578      1.00000
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    440       7.0580      0.00000
    441       7.0903      0.00000
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    566      10.1986      0.00000
    567      10.2139      0.00000
    568      10.2274      0.00000
 Fermi energy:         2.3966441137

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4908      1.00000
      2     -58.4796      1.00000
      3     -58.4670      1.00000
      4     -58.4659      1.00000
      5     -58.4601      1.00000
      6     -58.4572      1.00000
      7     -58.4446      1.00000
      8     -58.4441      1.00000
      9     -58.4434      1.00000
     10     -58.4395      1.00000
     11     -58.4365      1.00000
     12     -58.4322      1.00000
     13     -58.4299      1.00000
     14     -58.4138      1.00000
     15     -58.4132      1.00000
     16     -58.4116      1.00000
     17     -58.4092      1.00000
     18     -58.4001      1.00000
     19     -58.3959      1.00000
     20     -58.3922      1.00000
     21     -58.3900      1.00000
     22     -58.3885      1.00000
     23     -58.3651      1.00000
     24     -58.3592      1.00000
     25     -58.3396      1.00000
     26     -58.3346      1.00000
     27     -58.3233      1.00000
     28     -58.1275      1.00000
     29     -58.1255      1.00000
     30     -58.0948      1.00000
     31     -58.0856      1.00000
     32     -58.0735      1.00000
     33     -58.0620      1.00000
     34     -58.0297      1.00000
     35     -58.0291      1.00000
     36     -33.3137      1.00000
     37     -33.2905      1.00000
     38     -33.2788      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2333      1.00000
     43     -33.2295      1.00000
     44     -33.2103      1.00000
     45     -33.2093      1.00000
     46     -33.2048      1.00000
     47     -33.2038      1.00000
     48     -33.1988      1.00000
     49     -33.1919      1.00000
     50     -33.1846      1.00000
     51     -33.1700      1.00000
     52     -33.1642      1.00000
     53     -33.1608      1.00000
     54     -33.1496      1.00000
     55     -33.1394      1.00000
     56     -33.1328      1.00000
     57     -33.1224      1.00000
     58     -33.1186      1.00000
     59     -33.1163      1.00000
     60     -33.1125      1.00000
     61     -33.1078      1.00000
     62     -33.0982      1.00000
     63     -33.0919      1.00000
     64     -33.0903      1.00000
     65     -33.0862      1.00000
     66     -33.0827      1.00000
     67     -33.0719      1.00000
     68     -33.0696      1.00000
     69     -33.0685      1.00000
     70     -33.0646      1.00000
     71     -33.0637      1.00000
     72     -33.0522      1.00000
     73     -33.0508      1.00000
     74     -33.0490      1.00000
     75     -33.0447      1.00000
     76     -33.0389      1.00000
     77     -33.0375      1.00000
     78     -33.0331      1.00000
     79     -33.0296      1.00000
     80     -33.0268      1.00000
     81     -33.0229      1.00000
     82     -33.0222      1.00000
     83     -33.0138      1.00000
     84     -33.0103      1.00000
     85     -33.0076      1.00000
     86     -32.9990      1.00000
     87     -32.9972      1.00000
     88     -32.9922      1.00000
     89     -32.9919      1.00000
     90     -32.9861      1.00000
     91     -32.9783      1.00000
     92     -32.9707      1.00000
     93     -32.9659      1.00000
     94     -32.9594      1.00000
     95     -32.9574      1.00000
     96     -32.9479      1.00000
     97     -32.9466      1.00000
     98     -32.9434      1.00000
     99     -32.9419      1.00000
    100     -32.9349      1.00000
    101     -32.9295      1.00000
    102     -32.9221      1.00000
    103     -32.9179      1.00000
    104     -32.9147      1.00000
    105     -32.9126      1.00000
    106     -32.9047      1.00000
    107     -32.9026      1.00000
    108     -32.8982      1.00000
    109     -32.8879      1.00000
    110     -32.8866      1.00000
    111     -32.8839      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8675      1.00000
    115     -32.8618      1.00000
    116     -32.8572      1.00000
    117     -32.8560      1.00000
    118     -32.8490      1.00000
    119     -32.8429      1.00000
    120     -32.8154      1.00000
    121     -32.7941      1.00000
    122     -32.7731      1.00000
    123     -32.7704      1.00000
    124     -32.7660      1.00000
    125     -32.7159      1.00000
    126     -32.7138      1.00000
    127     -32.6975      1.00000
    128     -32.6943      1.00000
    129     -32.6892      1.00000
    130     -32.6843      1.00000
    131     -32.6787      1.00000
    132     -32.6741      1.00000
    133     -32.6714      1.00000
    134     -32.6649      1.00000
    135     -32.6376      1.00000
    136     -32.6310      1.00000
    137     -32.6139      1.00000
    138     -32.6003      1.00000
    139     -32.5687      1.00000
    140     -32.5618      1.00000
    141     -26.5665      1.00000
    142     -17.1677      1.00000
    143     -16.8090      1.00000
    144     -16.7982      1.00000
    145     -16.7685      1.00000
    146     -16.7020      1.00000
    147     -16.5838      1.00000
    148     -16.5731      1.00000
    149     -16.5214      1.00000
    150     -16.4988      1.00000
    151     -16.4663      1.00000
    152     -16.4263      1.00000
    153     -16.2787      1.00000
    154     -16.2365      1.00000
    155     -16.2198      1.00000
    156     -16.1230      1.00000
    157     -16.0987      1.00000
    158     -16.0498      1.00000
    159     -15.9787      1.00000
    160     -15.9708      1.00000
    161     -15.9617      1.00000
    162     -15.9532      1.00000
    163     -15.9519      1.00000
    164     -15.9458      1.00000
    165     -15.9094      1.00000
    166     -15.9063      1.00000
    167     -15.8973      1.00000
    168     -15.8830      1.00000
    169     -15.8722      1.00000
    170     -15.8647      1.00000
    171     -15.8571      1.00000
    172     -15.8481      1.00000
    173     -15.8406      1.00000
    174     -15.8311      1.00000
    175     -15.8096      1.00000
    176     -15.8048      1.00000
    177     -15.7787      1.00000
    178     -15.7518      1.00000
    179     -15.6985      1.00000
    180     -15.6668      1.00000
    181     -15.6605      1.00000
    182     -15.6470      1.00000
    183     -15.6398      1.00000
    184     -15.6328      1.00000
    185     -15.6294      1.00000
    186     -15.6049      1.00000
    187     -15.5770      1.00000
    188     -15.5619      1.00000
    189     -15.5555      1.00000
    190     -15.5434      1.00000
    191     -15.5307      1.00000
    192     -15.5282      1.00000
    193     -15.5163      1.00000
    194     -15.4984      1.00000
    195     -15.4831      1.00000
    196     -15.4760      1.00000
    197     -15.4637      1.00000
    198     -15.4575      1.00000
    199     -15.4460      1.00000
    200     -15.4376      1.00000
    201     -15.4278      1.00000
    202     -15.4120      1.00000
    203     -15.4010      1.00000
    204     -15.3706      1.00000
    205     -15.3461      1.00000
    206     -15.3328      1.00000
    207     -15.3008      1.00000
    208     -15.1683      1.00000
    209     -15.1081      1.00000
    210     -15.0716      1.00000
    211     -15.0417      1.00000
    212     -13.2916      1.00000
    213      -6.4713      1.00000
    214      -6.1022      1.00000
    215      -4.2926      1.00000
    216      -3.0488      1.00000
    217      -3.0162      1.00000
    218      -3.0146      1.00000
    219      -2.9849      1.00000
    220      -2.9783      1.00000
    221      -2.9683      1.00000
    222      -2.9664      1.00000
    223      -2.9572      1.00000
    224      -2.9231      1.00000
    225      -2.9020      1.00000
    226      -2.8995      1.00000
    227      -2.8853      1.00000
    228      -2.8480      1.00000
    229      -2.8460      1.00000
    230      -2.8409      1.00000
    231      -2.8015      1.00000
    232      -2.7696      1.00000
    233      -2.7475      1.00000
    234      -2.7310      1.00000
    235      -2.6402      1.00000
    236      -2.5120      1.00000
    237      -2.5001      1.00000
    238      -2.4299      1.00000
    239      -2.3734      1.00000
    240      -2.3698      1.00000
    241      -2.3243      1.00000
    242      -2.3183      1.00000
    243      -2.2628      1.00000
    244      -2.1701      1.00000
    245      -2.1484      1.00000
    246      -2.1321      1.00000
    247      -2.0926      1.00000
    248      -1.9841      1.00000
    249      -1.9796      1.00000
    250      -1.9777      1.00000
    251      -1.9329      1.00000
    252      -1.9294      1.00000
    253      -1.9210      1.00000
    254      -1.9120      1.00000
    255      -1.9064      1.00000
    256      -1.9030      1.00000
    257      -1.8873      1.00000
    258      -1.8819      1.00000
    259      -1.8649      1.00000
    260      -1.8566      1.00000
    261      -1.8310      1.00000
    262      -1.8110      1.00000
    263      -1.7797      1.00000
    264      -1.7778      1.00000
    265      -1.7604      1.00000
    266      -1.7422      1.00000
    267      -1.7193      1.00000
    268      -1.7102      1.00000
    269      -1.7010      1.00000
    270      -1.6639      1.00000
    271      -1.6516      1.00000
    272      -1.6408      1.00000
    273      -1.6391      1.00000
    274      -1.6085      1.00000
    275      -1.5944      1.00000
    276      -1.5757      1.00000
    277      -1.5643      1.00000
    278      -1.4599      1.00000
    279      -1.4379      1.00000
    280      -1.4234      1.00000
    281      -1.4123      1.00000
    282      -1.3615      1.00000
    283      -1.3538      1.00000
    284      -1.3193      1.00000
    285      -1.2969      1.00000
    286      -1.2911      1.00000
    287      -1.2614      1.00000
    288      -1.2574      1.00000
    289      -1.2322      1.00000
    290      -1.2250      1.00000
    291      -1.2176      1.00000
    292      -1.2114      1.00000
    293      -1.1849      1.00000
    294      -1.1749      1.00000
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    296      -1.1496      1.00000
    297      -1.1275      1.00000
    298      -1.1235      1.00000
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    300      -1.1002      1.00000
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    304      -1.0540      1.00000
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    401       1.4392      1.00000
    402       1.4447      1.00000
    403       1.4514      1.00000
    404       1.4860      1.00000
    405       1.5090      1.00000
    406       1.5450      1.00000
    407       1.5626      1.00000
    408       1.5921      1.00000
    409       1.6240      1.00000
    410       1.6477      1.00000
    411       1.6625      1.00000
    412       1.6766      1.00000
    413       1.7793      1.00000
    414       1.8629      1.00000
    415       1.9060      1.00000
    416       1.9430      1.00000
    417       1.9597      1.00000
    418       1.9746      1.00000
    419       1.9838      1.00000
    420       1.9885      1.00000
    421       2.0071      1.00000
    422       2.0260      1.00000
    423       2.0857      1.00000
    424       2.1327      1.00000
    425       2.1398      1.00000
    426       2.1586      1.00000
    427       5.0310      0.00000
    428       6.0203      0.00000
    429       6.3602      0.00000
    430       6.4580      0.00000
    431       6.7503      0.00000
    432       6.8926      0.00000
    433       6.9078      0.00000
    434       6.9258      0.00000
    435       6.9502      0.00000
    436       6.9594      0.00000
    437       6.9668      0.00000
    438       6.9779      0.00000
    439       6.9919      0.00000
    440       7.0580      0.00000
    441       7.0903      0.00000
    442       7.0947      0.00000
    443       7.1003      0.00000
    444       7.1130      0.00000
    445       7.1158      0.00000
    446       7.1329      0.00000
    447       7.1385      0.00000
    448       7.1527      0.00000
    449       7.1552      0.00000
    450       7.1754      0.00000
    451       7.1893      0.00000
    452       7.1999      0.00000
    453       7.2090      0.00000
    454       7.2269      0.00000
    455       7.2620      0.00000
    456       7.2668      0.00000
    457       7.2731      0.00000
    458       7.2763      0.00000
    459       7.2904      0.00000
    460       7.3065      0.00000
    461       7.3242      0.00000
    462       7.3529      0.00000
    463       7.3605      0.00000
    464       7.3889      0.00000
    465       7.3993      0.00000
    466       7.4252      0.00000
    467       7.4328      0.00000
    468       7.4420      0.00000
    469       7.4653      0.00000
    470       7.4701      0.00000
    471       7.4883      0.00000
    472       7.5084      0.00000
    473       7.5120      0.00000
    474       7.5397      0.00000
    475       7.5557      0.00000
    476       7.5618      0.00000
    477       7.5756      0.00000
    478       7.5962      0.00000
    479       7.6057      0.00000
    480       7.6106      0.00000
    481       7.6228      0.00000
    482       7.6278      0.00000
    483       7.6656      0.00000
    484       7.6748      0.00000
    485       7.6899      0.00000
    486       7.7196      0.00000
    487       7.7380      0.00000
    488       7.7638      0.00000
    489       7.7800      0.00000
    490       7.8670      0.00000
    491       7.8754      0.00000
    492       7.8798      0.00000
    493       7.8853      0.00000
    494       7.9097      0.00000
    495       7.9179      0.00000
    496       7.9530      0.00000
    497       7.9630      0.00000
    498       7.9685      0.00000
    499       7.9816      0.00000
    500       7.9941      0.00000
    501       8.0173      0.00000
    502       8.0414      0.00000
    503       8.0564      0.00000
    504       8.1067      0.00000
    505       8.1696      0.00000
    506       8.2447      0.00000
    507       8.2813      0.00000
    508       8.2871      0.00000
    509       8.3013      0.00000
    510       8.3424      0.00000
    511       8.3438      0.00000
    512       8.3796      0.00000
    513       8.3837      0.00000
    514       8.3878      0.00000
    515       8.4089      0.00000
    516       8.4280      0.00000
    517       8.4604      0.00000
    518       8.4741      0.00000
    519       8.4844      0.00000
    520       8.5050      0.00000
    521       8.5752      0.00000
    522       8.5951      0.00000
    523       8.5969      0.00000
    524       8.6551      0.00000
    525       8.6608      0.00000
    526       8.7343      0.00000
    527       8.8288      0.00000
    528       8.8457      0.00000
    529       8.8797      0.00000
    530       8.8996      0.00000
    531       8.9487      0.00000
    532       8.9812      0.00000
    533       9.0095      0.00000
    534       9.0256      0.00000
    535       9.0553      0.00000
    536       9.1114      0.00000
    537       9.1545      0.00000
    538       9.1913      0.00000
    539       9.1954      0.00000
    540       9.2215      0.00000
    541       9.2329      0.00000
    542       9.2633      0.00000
    543       9.2733      0.00000
    544       9.3525      0.00000
    545       9.3630      0.00000
    546       9.5002      0.00000
    547       9.5327      0.00000
    548       9.6912      0.00000
    549       9.7125      0.00000
    550       9.7853      0.00000
    551       9.8227      0.00000
    552       9.8246      0.00000
    553       9.8516      0.00000
    554       9.8885      0.00000
    555       9.9012      0.00000
    556       9.9190      0.00000
    557       9.9381      0.00000
    558       9.9647      0.00000
    559       9.9843      0.00000
    560      10.0130      0.00000
    561      10.0643      0.00000
    562      10.0683      0.00000
    563      10.0952      0.00000
    564      10.1440      0.00000
    565      10.1613      0.00000
    566      10.1984      0.00000
    567      10.2137      0.00000
    568      10.2282      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.130   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.130   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.044   0.518  -0.295   0.009  -0.315   0.028  -0.323   0.194
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.020  -0.032
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.007
 -0.003  -0.044   0.005   0.002   0.020   0.029   0.010   0.045   3.166  -0.068   0.076   0.586   0.181  -1.890   0.040  -0.052
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.068   4.301  -0.610  -0.048  -1.336   0.040  -2.677   0.381
 -0.015  -0.295   0.043   0.017  -0.002   0.213   0.054  -0.010   0.076  -0.610   8.544   0.052   0.525  -0.053   0.377  -5.565
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.586  -0.048   0.052   3.258   0.057  -0.374   0.029  -0.036
 -0.032  -0.315   0.094   0.062  -0.003   0.453   0.301  -0.013   0.181  -1.336   0.525   0.057  10.458  -0.124   0.869  -0.362
  0.003   0.028  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.890   0.040  -0.053  -0.374  -0.124   1.134  -0.025   0.037
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.020  -0.007   0.040  -2.677   0.377   0.029   0.869  -0.025   1.692  -0.248
  0.014   0.194  -0.036  -0.015   0.002  -0.132  -0.032   0.007  -0.052   0.381  -5.565  -0.036  -0.362   0.037  -0.248   3.667
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.029  -0.036  -2.070  -0.038   0.242  -0.018   0.025
  0.028   0.199  -0.079  -0.055   0.003  -0.287  -0.208   0.008  -0.124   0.866  -0.364  -0.038  -6.933   0.087  -0.582   0.257
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.246
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.326   1.770  10.348
   10        2.235   6.314   1.674  10.223
   11        2.231   6.302   1.673  10.205
   12        2.230   6.321   1.627  10.177
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.625  10.169
   16        2.230   6.319   1.617  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.326   1.631  10.191
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.316   1.615  10.159
   24        2.233   6.327   1.648  10.209
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.177
   30        2.232   6.303   1.680  10.214
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.232   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.529   0.000   5.104
   39        1.576   3.554   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.963
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.124
   49        1.574   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.619   3.341   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.551   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.552   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.140
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.293  57.820 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1187: real time    0.1187
    FORLOC:  cpu time    0.0326: real time    0.0326
    FORHF :  cpu time  116.9328: real time  119.0580
    FORNL :  cpu time    0.8516: real time    0.8631
    STRESS:  cpu time    2.5556: real time    2.5883
    FORCOR:  cpu time    0.3455: real time    0.3470
    FORHAR:  cpu time    0.0480: real time    0.0481
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21475.41864-21475.98945-14973.62019   210.13745   313.11673   301.42821
  Hartree  7279.82278  7281.93368 11515.88851    88.33242   194.23833   188.39310
  E(xc)   -3311.04407 -3311.04539 -3309.94462     0.37500     0.23188     0.21694
  Local     -86.67388   -88.75571-10771.55257  -275.11370  -499.20350  -482.09431
  n-local -1039.64452 -1039.46073 -1036.34623    -2.49045    -2.47014    -2.42452
  augment  2306.36035  2306.30335  2302.07729    -1.31687     0.28021     0.27923
  Kinetic 15836.60342 15836.19931 15789.45944   -19.31433    -4.09938    -3.73951
  Fock    -2681.59418 -2681.42177 -2681.29650    -0.65305    -1.03996    -1.01971
  -------------------------------------------------------------------------------------
  Total      -2.34551    -2.99349     3.90836    -0.04353     1.05418     1.03942
  in kB      -3.06064    -3.90616     5.09997    -0.05681     1.37558     1.35633
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.888E+02 -.448E+01   0.115E+02 -.896E+02 0.475E+01   0.937E-01 -.268E+01 -.557E+00   0.252E-02 0.287E-02 -.160E-02
   0.147E+02 -.193E+03 0.164E+02   -.149E+02 0.190E+03 -.178E+02   -.542E-01 -.207E+01 -.157E+01   0.230E-02 0.365E-02 0.453E-03
   0.192E+03 -.160E+02 -.176E+02   -.189E+03 0.162E+02 0.191E+02   0.203E+01 0.399E-01 0.157E+01   -.259E-02 0.281E-02 0.476E-03
   0.314E+02 0.531E+02 0.243E+01   -.314E+02 -.531E+02 -.242E+01   0.278E-01 -.283E-01 0.109E+00   -.354E-02 0.308E-03 0.810E-03
   0.447E+02 -.449E+02 0.304E+00   -.445E+02 0.447E+02 -.325E+00   0.326E+00 -.296E+00 0.323E-01   -.345E-02 0.236E-02 -.195E-02
   -.898E+02 0.952E+01 0.194E+01   0.906E+02 -.951E+01 -.236E+01   0.261E+01 -.487E-01 0.490E+00   -.414E-02 -.264E-02 0.287E-02
   -.176E+02 0.155E+02 0.118E+01   0.178E+02 -.158E+02 -.116E+01   0.306E+00 -.284E+00 0.350E-01   0.137E-02 0.196E-02 0.238E-02
   -.528E+02 -.297E+02 -.151E+01   0.528E+02 0.298E+02 0.147E+01   0.292E-01 0.348E-01 -.602E-01   -.312E-03 0.562E-02 0.112E-02
   0.148E+02 0.956E+01 -.295E+03   -.153E+02 -.878E+01 0.292E+03   -.358E+00 0.151E+01 -.158E+01   0.153E-02 0.212E-02 -.145E-02
   -.174E+01 0.783E+02 -.149E+03   0.159E+01 -.803E+02 0.150E+03   -.990E-01 -.170E+01 0.117E+01   0.174E-02 0.376E-02 -.893E-02
   -.155E+01 -.104E+03 -.416E+02   0.126E+01 0.101E+03 0.406E+02   -.227E+00 -.232E+01 -.142E+00   0.747E-02 0.323E-02 -.182E-02
   0.459E+02 -.309E+02 -.450E+02   -.458E+02 0.308E+02 0.452E+02   -.152E+00 0.678E-02 0.136E+00   -.370E-02 0.334E-02 -.177E-02
   0.438E+02 0.293E+02 -.624E+02   -.440E+02 -.293E+02 0.622E+02   -.763E-02 -.168E+00 -.351E+00   -.346E-02 0.935E-03 -.171E-02
   0.232E+02 0.482E+01 -.188E+02   -.231E+02 -.484E+01 0.188E+02   0.323E-01 -.930E-01 -.296E-01   0.970E-02 0.296E-02 -.513E-03
   -.473E+02 -.212E+02 -.296E+02   0.472E+02 0.212E+02 0.301E+02   -.265E-01 0.232E-02 0.354E+00   -.570E-02 0.274E-02 -.249E-02
   -.211E+02 0.213E+02 -.328E+02   0.213E+02 -.214E+02 0.327E+02   0.944E-01 -.133E+00 -.114E+00   -.727E-02 -.393E-02 0.396E-02
   -.249E+02 -.120E+00 -.113E+02   0.250E+02 0.132E+00 0.114E+02   -.933E-01 -.118E+00 0.118E+00   0.884E-02 0.654E-02 0.187E-02
   0.302E+02 -.317E+02 -.178E-02   -.294E+02 0.309E+02 -.265E-01   0.601E+00 -.624E+00 -.422E-01   -.311E-02 -.393E-02 0.335E-03
   -.285E+00 0.194E+02 0.545E+01   -.291E+00 -.185E+02 -.503E+01   -.920E+00 0.591E+00 0.282E+00   -.729E-03 -.514E-02 0.590E-03
   0.241E+02 -.456E+01 -.431E+01   -.240E+02 0.450E+01 0.426E+01   0.915E-01 -.121E+00 0.104E+00   0.283E-02 0.390E-02 0.125E-02
   0.656E+01 -.231E+02 0.370E+01   -.652E+01 0.231E+02 -.366E+01   0.137E+00 -.532E-01 -.172E+00   -.371E-02 -.860E-03 -.130E-02
   0.275E+01 0.228E+02 0.172E+02   -.285E+01 -.226E+02 -.170E+02   -.143E+00 0.184E+00 0.152E+00   -.198E-02 0.154E-03 -.416E-02
   0.165E+01 0.193E+00 0.420E+00   -.153E+01 -.300E+00 -.391E+00   0.951E-01 -.144E-01 0.156E-01   0.384E-03 0.279E-03 0.107E-03
   -.188E+02 -.557E+00 -.466E+01   0.179E+02 0.113E+01 0.426E+01   -.661E+00 0.811E+00 -.254E+00   0.415E-03 0.597E-03 0.377E-03
   -.281E+01 0.316E+01 0.273E+00   0.305E+01 -.339E+01 -.284E+00   0.153E+00 -.210E+00 0.657E-02   -.510E-02 -.934E-03 0.140E-02
   -.226E+02 -.148E+01 -.179E+02   0.223E+02 0.155E+01 0.177E+02   -.171E+00 0.583E-01 -.164E+00   0.400E-02 0.306E-02 -.358E-04
   -.106E+02 -.146E+02 0.294E+03   0.984E+01 0.151E+02 -.292E+03   -.145E+01 0.323E+00 0.148E+01   0.294E-05 -.468E-02 0.280E-02
   0.206E+02 0.486E+02 0.316E+02   -.206E+02 -.486E+02 -.320E+02   0.415E-01 0.103E-01 -.344E+00   0.414E-02 -.248E-02 0.285E-02
   0.292E+02 -.468E+02 0.452E+02   -.293E+02 0.468E+02 -.454E+02   -.240E-01 0.689E-01 -.147E+00   0.659E-02 -.133E-02 0.311E-02
   0.109E+03 0.963E+00 0.409E+02   -.106E+03 -.722E+00 -.399E+02   0.247E+01 0.228E+00 0.881E-01   -.510E-02 -.423E-02 0.265E-02
   0.332E+00 0.251E+02 0.102E+02   -.307E+00 -.251E+02 -.103E+02   0.139E+00 0.506E-01 -.144E+00   -.532E-03 -.195E-02 0.734E-03
   -.485E+01 -.247E+02 0.181E+02   0.488E+01 0.246E+02 -.180E+02   0.476E-01 -.118E+00 0.101E-02   0.264E-02 0.104E-02 0.761E-03
   -.821E+02 0.175E+01 0.148E+03   0.840E+02 -.158E+01 -.149E+03   0.169E+01 0.812E-01 -.122E+01   -.220E-02 -.754E-02 0.727E-02
   -.215E+02 0.212E+02 0.327E+02   0.216E+02 -.214E+02 -.326E+02   0.268E+00 -.172E+00 0.803E-01   0.186E-02 -.537E-02 0.240E-02
   -.299E+02 -.393E+02 0.627E+02   0.299E+02 0.395E+02 -.625E+02   0.154E+00 0.111E+00 0.388E+00   0.701E-02 -.316E-02 0.143E-02
   0.900E+01 0.904E+01 -.134E+03   -.928E+01 -.819E+01 0.138E+03   0.242E+00 -.747E+00 -.351E+01   -.708E-03 -.452E-02 -.857E-02
   0.789E+00 0.927E+02 0.772E+02   -.867E+00 -.102E+03 -.843E+02   0.596E-01 0.789E+01 0.620E+01   0.242E-02 0.335E-02 -.766E-03
   0.911E+01 -.378E+02 0.675E+02   -.912E+01 0.355E+02 -.757E+02   0.168E-01 0.204E+01 0.720E+01   -.556E-03 -.224E-02 -.110E-02
   0.506E+02 -.442E+01 0.627E+02   -.518E+02 0.441E+01 -.702E+02   0.989E+00 0.111E-01 0.654E+01   -.257E-02 0.124E-02 -.867E-03
   0.108E+02 0.184E+02 0.856E+02   -.104E+02 -.190E+02 -.928E+02   -.317E+00 0.516E+00 0.625E+01   0.189E-02 0.114E-02 -.293E-02
   0.768E+01 -.982E+01 0.881E+02   -.676E+01 0.963E+01 -.955E+02   -.797E+00 0.159E+00 0.643E+01   -.126E-03 0.197E-03 0.309E-02
   -.321E+02 0.423E+01 0.725E+02   0.322E+02 -.426E+01 -.795E+02   -.609E-01 0.306E-01 0.605E+01   -.333E-03 -.152E-03 0.174E-02
   -.112E+02 0.144E+02 0.938E+02   0.112E+02 -.151E+02 -.101E+03   -.563E-01 0.568E+00 0.643E+01   0.242E-02 0.149E-02 0.151E-02
   -.153E+02 -.118E+02 0.926E+02   0.149E+02 0.117E+02 -.100E+03   0.344E+00 0.124E+00 0.664E+01   0.565E-02 0.187E-02 0.183E-02
   0.181E+03 0.790E+02 -.807E+01   -.221E+03 -.116E+03 0.337E+01   0.350E+02 0.318E+02 0.410E+01   0.645E-02 -.578E-03 -.455E-02
   -.262E+02 0.276E+03 -.177E+03   0.270E+02 -.295E+03 0.190E+03   -.668E+00 0.165E+02 -.110E+02   0.902E-04 -.163E-02 -.504E-03
   -.842E+00 0.544E+02 -.746E+02   0.947E+00 -.642E+02 0.796E+02   -.874E-01 0.852E+01 -.443E+01   -.169E-03 0.279E-02 -.163E-02
   0.633E+02 -.302E+02 -.122E+03   -.658E+02 0.295E+02 0.129E+03   0.215E+01 0.631E+00 -.687E+01   -.911E-03 0.453E-03 -.110E-02
   0.844E+02 0.381E+02 -.121E+03   -.875E+02 -.376E+02 0.128E+03   0.273E+01 -.457E+00 -.615E+01   -.644E-02 -.258E-02 -.242E-02
   0.185E+02 0.886E+01 -.100E+03   -.192E+02 -.973E+01 0.108E+03   0.615E+00 0.752E+00 -.643E+01   0.995E-03 0.241E-02 -.110E-02
   -.333E+02 -.237E+02 -.108E+03   0.322E+02 0.243E+02 0.116E+03   0.103E+01 -.512E+00 -.673E+01   -.373E-02 0.531E-02 0.307E-02
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.939E+00 0.598E+00 -.600E+01   -.235E-02 -.415E-02 -.129E-03
   -.156E+02 0.312E+01 -.106E+03   0.157E+02 -.376E+01 0.113E+03   -.128E+00 0.566E+00 -.674E+01   0.193E-02 0.339E-02 0.236E-02
   -.104E+02 -.920E+01 0.137E+03   0.954E+01 0.948E+01 -.142E+03   0.744E+00 -.241E+00 0.389E+01   -.145E-03 -.502E-02 0.373E-02
   -.643E+01 0.320E+02 -.704E+02   0.670E+01 -.320E+02 0.772E+02   -.228E+00 0.352E-01 -.589E+01   0.290E-02 -.211E-02 0.111E-02
   0.414E+01 -.494E+02 -.624E+02   -.415E+01 0.504E+02 0.698E+02   0.109E-02 -.929E+00 -.648E+01   0.179E-02 0.290E-02 0.412E-02
   0.358E+02 -.868E+01 -.672E+02   -.332E+02 0.861E+01 0.754E+02   -.233E+01 0.791E-01 -.718E+01   -.691E-03 -.145E-02 0.103E-02
   0.113E+02 0.162E+02 -.927E+02   -.110E+02 -.158E+02 0.100E+03   -.252E+00 -.334E+00 -.667E+01   -.313E-02 -.236E-02 -.110E-02
   0.107E+02 -.845E+01 -.888E+02   -.105E+02 0.757E+01 0.962E+02   -.101E+00 0.773E+00 -.649E+01   -.183E-02 0.520E-03 0.180E-02
   -.950E+02 -.103E+01 -.752E+02   0.104E+03 0.113E+01 0.821E+02   -.818E+01 -.813E-01 -.607E+01   -.178E-02 -.357E-02 0.252E-02
   -.170E+02 0.122E+02 -.952E+02   0.179E+02 -.124E+02 0.103E+03   -.821E+00 0.173E+00 -.658E+01   -.174E-02 -.170E-02 -.886E-03
   -.178E+02 -.104E+02 -.863E+02   0.183E+02 0.101E+02 0.935E+02   -.492E+00 0.277E+00 -.633E+01   -.299E-02 -.162E-02 0.242E-02
   -.826E+02 -.183E+03 0.729E+00   0.119E+03 0.224E+03 0.416E+01   -.320E+02 -.351E+02 -.423E+01   -.262E-02 -.837E-03 -.420E-02
   0.230E+02 0.340E+02 0.108E+03   -.234E+02 -.328E+02 -.115E+03   0.411E+00 -.104E+01 0.667E+01   0.422E-02 0.191E-02 0.657E-03
   0.295E+02 -.641E+02 0.121E+03   -.288E+02 0.666E+02 -.129E+03   -.659E+00 -.221E+01 0.685E+01   0.223E-02 -.435E-03 0.178E-03
   -.509E+02 0.131E+01 0.736E+02   0.604E+02 -.150E+01 -.786E+02   -.830E+01 0.172E+00 0.438E+01   -.563E-02 0.181E-02 0.230E-02
   -.417E+01 0.139E+02 0.106E+03   0.496E+01 -.140E+02 -.114E+03   -.696E+00 0.173E-01 0.680E+01   -.961E-03 -.254E-02 -.594E-03
   -.873E+01 -.184E+02 0.101E+03   0.963E+01 0.191E+02 -.109E+03   -.788E+00 -.619E+00 0.651E+01   -.112E-02 0.358E-02 0.165E-02
   -.275E+03 0.258E+02 0.177E+03   0.294E+03 -.266E+02 -.190E+03   -.164E+02 0.725E+00 0.110E+02   -.674E-03 -.352E-02 0.169E-02
   -.292E+02 0.193E+02 0.103E+03   0.300E+02 -.183E+02 -.110E+03   -.704E+00 -.837E+00 0.604E+01   -.187E-02 -.832E-03 -.268E-02
   -.386E+02 -.855E+02 0.120E+03   0.381E+02 0.888E+02 -.127E+03   0.418E+00 -.288E+01 0.612E+01   0.220E-03 0.898E-02 0.489E-02
   0.276E+01 -.478E+02 0.172E+03   -.199E+01 0.494E+02 -.181E+03   -.663E+00 -.140E+01 0.842E+01   -.195E-02 -.664E-03 0.234E-02
   -.132E+02 0.337E+02 0.163E+03   0.150E+02 -.333E+02 -.170E+03   -.152E+01 -.314E+00 0.665E+01   0.233E-02 -.155E-02 0.178E-02
   0.119E+02 0.578E+00 0.103E+03   -.121E+02 -.210E+00 -.109E+03   0.144E+00 -.332E+00 0.534E+01   0.322E-02 0.206E-02 0.177E-02
   0.337E+02 -.223E+02 0.125E+03   -.360E+02 0.224E+02 -.133E+03   0.199E+01 -.695E-01 0.706E+01   -.383E-02 0.204E-02 0.747E-03
   0.380E+02 0.146E+02 0.107E+03   -.405E+02 -.140E+02 -.113E+03   0.220E+01 -.529E+00 0.572E+01   -.535E-02 -.587E-02 0.160E-02
   -.921E+00 0.272E+01 0.103E+03   0.731E+00 -.281E+01 -.110E+03   0.163E+00 0.722E-01 0.605E+01   -.209E-02 0.501E-03 0.856E-03
   -.173E+02 -.317E+02 0.157E+03   0.165E+02 0.329E+02 -.166E+03   0.783E+00 -.972E+00 0.759E+01   -.234E-02 0.165E-02 0.109E-02
   -.449E+00 0.308E+02 0.129E+03   -.145E+01 -.314E+02 -.135E+03   0.167E+01 0.542E+00 0.556E+01   -.166E-02 -.410E-02 0.132E-03
   -.856E+01 0.608E+00 0.114E+03   0.847E+01 -.591E+00 -.122E+03   0.803E-01 -.981E-02 0.677E+01   0.357E-02 0.505E-02 -.214E-02
   -.195E+02 -.704E+01 -.133E+03   0.209E+02 0.749E+01 0.148E+03   -.124E+01 -.397E+00 -.128E+02   0.163E-02 0.640E-03 0.227E-02
   0.589E+01 0.646E+01 -.742E+02   -.574E+01 -.589E+01 0.791E+02   -.144E+00 -.493E+00 -.425E+01   0.356E-02 0.100E-02 0.395E-04
   0.119E+02 0.544E+01 -.876E+02   -.120E+02 -.670E+01 0.938E+02   0.313E-01 0.109E+01 -.537E+01   -.142E-02 -.280E-02 -.243E-02
   0.224E+02 -.733E+01 -.918E+02   -.233E+02 0.761E+01 0.999E+02   0.805E+00 -.233E+00 -.709E+01   -.294E-02 -.616E-03 -.428E-02
   -.536E+01 0.718E+01 -.915E+02   0.592E+01 -.693E+01 0.982E+02   -.494E+00 -.208E+00 -.584E+01   -.337E-04 -.366E-03 -.664E-03
   -.486E+01 -.323E+01 -.993E+02   0.522E+01 0.315E+01 0.107E+03   -.314E+00 0.792E-01 -.653E+01   -.218E-03 0.140E-02 -.197E-02
   0.126E+01 -.148E+02 -.640E+02   -.150E+01 0.162E+02 0.688E+02   0.209E+00 -.124E+01 -.424E+01   0.200E-02 -.448E-02 -.167E-04
   -.446E+01 0.103E+02 -.103E+03   0.441E+01 -.108E+02 0.111E+03   0.557E-01 0.400E+00 -.660E+01   0.110E-02 -.436E-03 -.569E-03
   -.670E+01 -.159E+02 -.116E+03   0.654E+01 0.174E+02 0.125E+03   0.125E+00 -.128E+01 -.781E+01   0.247E-02 0.985E-03 -.142E-02
   0.477E+02 -.335E+01 -.170E+03   -.495E+02 0.257E+01 0.180E+03   0.150E+01 0.688E+00 -.834E+01   -.125E-02 -.134E-02 -.174E-02
   0.305E+02 0.162E+02 -.158E+03   -.316E+02 -.153E+02 0.167E+03   0.946E+00 -.811E+00 -.767E+01   0.944E-03 0.147E-02 -.416E-02
   0.229E+02 -.323E+02 -.124E+03   -.231E+02 0.346E+02 0.132E+03   0.189E+00 -.195E+01 -.704E+01   0.920E-03 0.348E-02 -.441E-02
   0.122E+01 -.128E+02 -.103E+03   -.177E+01 0.131E+02 0.109E+03   0.489E+00 -.227E+00 -.530E+01   -.821E-03 0.185E-02 -.280E-02
   -.548E+00 0.884E+01 -.112E+03   0.526E+00 -.880E+01 0.120E+03   0.189E-01 -.281E-01 -.666E+01   -.996E-03 -.941E-03 -.195E-03
   -.109E+01 0.221E+00 -.104E+03   0.103E+01 0.345E-01 0.111E+03   0.413E-01 -.227E+00 -.609E+01   -.297E-02 0.426E-02 -.281E-02
   -.327E+02 0.124E+02 -.162E+03   0.323E+02 -.142E+02 0.170E+03   0.370E+00 0.150E+01 -.669E+01   -.635E-03 -.812E-03 -.279E-02
   -.308E+02 -.102E+01 -.129E+03   0.313E+02 0.294E+01 0.135E+03   -.496E+00 -.168E+01 -.558E+01   -.187E-02 0.147E-02 -.610E-03
   -.134E+02 -.359E+02 -.106E+03   0.127E+02 0.383E+02 0.112E+03   0.565E+00 -.211E+01 -.563E+01   0.333E-02 0.368E-02 0.510E-03
   0.745E+01 0.203E+02 0.135E+03   -.801E+01 -.219E+02 -.150E+03   0.494E+00 0.139E+01 0.128E+02   0.147E-02 -.696E-02 -.147E-02
   0.160E+02 -.315E+01 0.649E+02   -.177E+02 0.351E+01 -.699E+02   0.144E+01 -.307E+00 0.431E+01   0.501E-02 -.100E-02 -.168E-02
   0.593E+01 -.194E+02 0.923E+02   -.608E+01 0.202E+02 -.100E+03   0.135E+00 -.651E+00 0.709E+01   0.641E-02 0.114E-02 0.176E-02
   -.523E+01 -.111E+02 0.882E+02   0.648E+01 0.110E+02 -.944E+02   -.108E+01 0.104E+00 0.538E+01   -.443E-02 -.118E-02 -.191E-03
   0.190E+02 0.713E+01 0.116E+03   -.208E+02 -.697E+01 -.125E+03   0.158E+01 -.127E+00 0.777E+01   -.208E-02 -.359E-02 0.528E-03
   0.136E+01 0.618E+01 0.994E+02   -.107E+01 -.664E+01 -.107E+03   -.253E+00 0.403E+00 0.655E+01   0.336E-02 0.326E-03 0.267E-03
   -.498E+01 -.577E+01 0.731E+02   0.425E+01 0.562E+01 -.778E+02   0.626E+00 0.138E+00 0.415E+01   -.111E-02 0.139E-02 -.885E-05
   -.827E+01 0.642E+01 0.103E+03   0.847E+01 -.655E+01 -.110E+03   -.186E+00 0.120E+00 0.659E+01   -.441E-02 -.370E-02 -.990E-03
   -.828E+01 0.509E+01 0.908E+02   0.815E+01 -.557E+01 -.975E+02   0.105E+00 0.422E+00 0.578E+01   0.133E-02 0.867E-03 0.152E-03
 -----------------------------------------------------------------------------------------------
   0.275E+02 -.278E+02 -.776E+00   0.140E-12 -.782E-13 -.161E-11   -.109E+02 0.112E+02 0.196E+00   -.878E-03 0.239E-02 -.649E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02280      5.49267      2.37727        -0.002309      0.004903     -0.000274
      0.01293      9.19800      2.42661        -0.001111     -0.018415      0.003712
      4.03497      1.89683      2.34794         0.010531     -0.008269     -0.018986
      3.78947      5.65480      2.39364         0.010326      0.006185     -0.010346
      3.79985      9.43277      2.38975         0.000262      0.001490     -0.001564
      7.73359      1.89361      2.39724        -0.001965      0.005731     -0.008943
      7.58556      5.65124      2.39084        -0.006803     -0.007129      0.010059
      7.57804      9.44704      2.38638         0.003308     -0.009933      0.005198
     11.27735      0.04007      9.31501        -0.000767      0.015736     -0.002950
     11.29564      3.59815      0.06700         0.001421     -0.004364     -0.000782
     -0.01177      7.46651     -0.01297        -0.002612     -0.008739      0.006998
      3.77638      0.00007     -0.00656         0.013021     -0.004257      0.005134
      3.76826      3.77694      9.55872         0.001816     -0.007952      0.017668
      3.78999      7.55176      0.00329        -0.004789     -0.007143      0.012696
      7.53076      0.00784      0.00265        -0.002804      0.000585     -0.000432
      7.55838      3.77281     -0.00990         0.014071     -0.008335      0.013008
      7.55496      7.55192      0.00945        -0.005353      0.001151      0.004329
      1.95909     11.26423      7.17798        -0.015323      0.012560     -0.003787
      1.83492      3.87729      7.25359        -0.017167      0.010465      0.007312
      1.90028      7.56389      7.21352        -0.002855      0.002950     -0.023033
      5.65968      0.00940      7.14232         0.001562     -0.009984      0.002221
      5.64942      3.79985      7.18857         0.006752      0.011401      0.006389
      5.67835      7.55439      7.17825         0.010802     -0.002627      0.007900
      9.34315      0.06212      7.10401         0.006320      0.000587     -0.000551
      9.43781      3.77946      7.17806         0.006582      0.012703     -0.008747
      9.43041      7.56923      7.16467        -0.017429     -0.004389      0.007580
      1.86877      1.94542      5.03975        -0.006101     -0.014306     -0.001643
      1.90775      5.69142      4.77733        -0.006994      0.010600     -0.003334
      1.90841      9.44515      4.78326         0.001995      0.001642      0.006292
      5.77363      1.91836      4.79126         0.005759     -0.004462     -0.001910
      5.68467      5.67363      4.76821         0.000873     -0.005864     -0.003632
      5.67902      9.43674      4.77278         0.007169      0.002193     -0.001182
      9.63706      1.92507      4.70727        -0.007730      0.013269     -0.012351
      9.46945      5.66122      4.78650        -0.007795     -0.014531     -0.001385
      9.45653      9.45821      4.79820        -0.014460      0.002857     -0.000134
     11.28944      1.79881      0.09863        -0.002747     -0.005903      0.005842
     -0.00718      5.70953      0.36014        -0.005613     -0.004779     -0.010440
     -0.00991      9.65228      0.64227         0.005561      0.006436     -0.001315
      3.79199      1.88938      0.36675        -0.001983      0.003773      0.001876
      3.79227      5.67415      0.41651        -0.013838     -0.008974      0.000419
      3.82385      9.44333      0.41755        -0.002992     -0.007859     -0.001007
      7.59833      1.89151      0.40523         0.001686     -0.001819     -0.000909
      7.56566      5.67498      0.41041        -0.003792     -0.011978      0.002287
      7.53210      9.44361      0.41176        -0.007446     -0.003325     -0.001559
      0.51387      0.53689      2.29876         0.041523      0.039620      0.017713
      0.06335      3.78556      1.90317         0.002204     -0.012054     -0.004403
      0.01392      7.49634      2.00303         0.002678      0.016020     -0.004285
      3.74612      0.02302      1.96641        -0.002642     -0.003732     -0.008984
      3.73186      3.75998      1.97549         0.000263      0.001031      0.006166
      3.76552      7.55966      1.98825        -0.002852     -0.001659     -0.001262
      7.56387      0.00445      1.96356         0.000196      0.000761      0.000268
      7.58084      3.78126      1.98002         0.003902     -0.005387     -0.011608
      7.58276      7.56104      1.98835        -0.004087      0.006533      0.000962
      0.11451      1.93246      4.65940         0.011198      0.004478      0.004152
      0.02263      5.62588      4.37571         0.002188     -0.002552     -0.007571
      0.02098      9.43204      4.41032        -0.007434     -0.000004     -0.003614
      3.56485      1.91282      4.12461        -0.004543      0.010964      0.003645
      3.78986      5.69482      4.36712        -0.002064      0.005588      0.000103
      3.78778      9.40411      4.36021         0.011338      0.004188      0.000009
      7.52472      1.91580      4.42542         0.017583      0.002152     -0.000683
      7.55867      5.65738      4.36718         0.008657      0.010037      0.001929
      7.55899      9.43854      4.36195        -0.009611      0.002672     -0.005107
      1.35840      1.38174      2.44672        -0.034738     -0.044966      0.003479
      1.90783      5.66262      2.81377         0.004386     -0.004587      0.008967
      1.88652      9.48595      2.81117         0.002150     -0.000287     -0.001724
      5.73595      1.89361      2.78139        -0.006920     -0.001039      0.001100
      5.67193      5.65511      2.79067        -0.000635     -0.006807     -0.004026
      5.67261      9.46670      2.79023        -0.008407     -0.001000      0.000758
      9.44086      1.84251      2.87223         0.005979      0.001226      0.009974
      9.45371      5.64369      2.79997         0.002739      0.005532     -0.005446
      9.47173      9.50757      2.80083         0.009659     -0.007738     -0.002759
      1.94894     -0.00677      5.23016         0.009788     -0.003436     -0.001955
      1.95137      3.83129      5.26679         0.011202      0.001134     -0.011342
      1.89545      7.55930      5.21202        -0.003864     -0.010646      0.010247
      5.60547      0.01628      5.17125         0.003476      0.009586     -0.010883
      5.60021      3.78408      5.18215         0.004802     -0.004376      0.001639
      5.67501      7.55568      5.19162        -0.008710     -0.004620     -0.000333
      9.43902      0.02303      5.16572         0.006185      0.000369      0.008409
      9.43794      3.78709      5.19436         0.004287      0.001772      0.000344
      9.45447      7.55494      5.18271        -0.001634      0.011901     -0.002495
      1.95078      1.90249      6.86854         0.006102     -0.004695      0.003365
      1.88470      5.70848      6.81248        -0.006943      0.001188     -0.002176
      1.92461      9.42595      6.78286        -0.003407     -0.013134     -0.006761
      5.64386      1.90377      6.74518         0.006167      0.009873      0.001515
      5.68973      5.67084      6.75815        -0.012263      0.007092     -0.000674
      5.68402      9.43969      6.74996        -0.001377      0.003864     -0.001838
      9.43069      1.90115      6.79922         0.005298     -0.001337     -0.010944
      9.44002      5.68158      6.76068         0.006151      0.004506      0.013475
      9.40395      9.44236      6.73969        -0.000367      0.005461     -0.000648
      1.90991     -0.04250      9.12989        -0.007598      0.001944     -0.006911
      1.87992      3.79350      9.18945         0.007500     -0.004282      0.004175
      1.89212      7.62487      9.18669        -0.017589     -0.001673     -0.010914
      5.66650      0.01956      9.14426         0.002091     -0.005526     -0.008402
      5.66861      3.77896      9.17392        -0.004571      0.003486     -0.008485
      5.67457      7.56084      9.16182        -0.015955     -0.000008      0.017820
      9.39174     11.27880      9.09129         0.014949     -0.006302      0.003739
      9.43395      3.79581      9.16112         0.005567      0.000343      0.005811
      9.44482      7.62789      9.17416        -0.007362     -0.004032      0.001492
      0.00066     11.26864      7.48964         0.002791      0.007984     -0.005898
     -0.00134      3.79797      7.55573         0.021722      0.000567      0.006346
      0.00248      7.57687      7.61240         0.010295      0.006547     -0.000166
      3.79839     11.29800      7.57460         0.002500      0.010255      0.003358
      3.78246      3.82380      7.61577         0.003576     -0.002790      0.004929
      3.78883      7.54127      7.60561        -0.000888      0.007386      0.001359
      7.51601      0.02192      7.54340        -0.005263      0.001257     -0.003204
      7.54128      3.78164      7.59426        -0.016325      0.006606      0.002917
      7.55907      7.54179      7.59812        -0.010086      0.002861     -0.000390
 -----------------------------------------------------------------------------------
    total drift:                               -0.044468     -0.101042     -0.119517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28313400 eV

  energy  without entropy=    -1176.28313400  energy(sigma->0) =    -1176.28313400
 
 d Force = 0.3281370E-04[ 0.905E-05, 0.566E-04]  d Energy = 0.2835951E-04 0.445E-05
 d Force = 0.4365887E+00[ 0.436E+00, 0.437E+00]  d Ewald  = 0.4365883E+00 0.332E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8236: real time    2.8267


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0377: real time    8.3185
    FEWALD:  cpu time    0.0037: real time    0.0038

 real space projection operators:
  total allocation   :      26262.94 KBytes
  max/ min on nodes  :       2202.45       2180.06

    ORTHCH:  cpu time    0.3490: real time    0.3517
     LOOP+:  cpu time  370.2397: real time  385.8527


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3231: real time    1.5265
    SETDIJ:  cpu time    2.4581: real time    2.4595
     EDDAV:  cpu time   58.6826: real time   59.5822
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1239: real time    0.1247
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.5902: real time   63.6954

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.8850021E-03  (-0.4991165E-02)
 number of electron     851.9999976 magnetization      -0.0000000
 augmentation part      163.9821194 magnetization       0.0002582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75233124
  -Hartree energ DENC   =    -26077.35131573
  -exchange      EXHF   =      2658.00506648
  -V(xc)+E(xc)   XCENC  =      3214.40559785
  PAW double counting   =    104463.61635250  -103503.21000602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81273617
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28224945 eV

  energy without entropy =    -1176.28224945  energy(sigma->0) =    -1176.28224945
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4241: real time    0.4441
    SETDIJ:  cpu time    2.4504: real time    2.4762
     EDDAV:  cpu time   58.0446: real time   59.2675
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1209
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.0426: real time   62.3116

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1048119E-02  (-0.5633498E-03)
 number of electron     851.9999976 magnetization      -0.0000000
 augmentation part      163.9820417 magnetization       0.0002544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75233124
  -Hartree energ DENC   =    -26077.36213954
  -exchange      EXHF   =      2658.00964069
  -V(xc)+E(xc)   XCENC  =      3214.40660326
  PAW double counting   =    104463.84427688  -103503.43961357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80685693
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28329757 eV

  energy without entropy =    -1176.28329757  energy(sigma->0) =    -1176.28329757
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3179
    SETDIJ:  cpu time    2.4315: real time    2.4322
     EDDAV:  cpu time   59.8316: real time   61.2768
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1239: real time    0.1262
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.7068: real time   64.1553

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.8318285E-04  (-0.5552147E-04)
 number of electron     851.9999976 magnetization      -0.0000000
 augmentation part      163.9819083 magnetization       0.0002463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75233124
  -Hartree energ DENC   =    -26077.36642432
  -exchange      EXHF   =      2658.01045523
  -V(xc)+E(xc)   XCENC  =      3214.40740536
  PAW double counting   =    104463.94469636  -103503.54138512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80291989
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28338075 eV

  energy without entropy =    -1176.28338075  energy(sigma->0) =    -1176.28338075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3235: real time    0.3271
    SETDIJ:  cpu time    2.4267: real time    2.4504
     EDDAV:  cpu time   57.4710: real time   58.0788
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2221: real time   60.8572

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2244458E-05  (-0.2562597E-05)
 number of electron     851.9999976 magnetization      -0.0000000
 augmentation part      163.9819083 magnetization       0.0002463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75233124
  -Hartree energ DENC   =    -26077.36665199
  -exchange      EXHF   =      2658.00931238
  -V(xc)+E(xc)   XCENC  =      3214.40759206
  PAW double counting   =    104464.02018531  -103503.61633872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80226918
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28337851 eV

  energy without entropy =    -1176.28337851  energy(sigma->0) =    -1176.28337851
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0863       2 -72.0739       3 -72.0785       4 -72.4811       5 -72.5192
       6 -72.0976       7 -72.4322       8 -72.4813       9 -72.0344      10 -72.0429
      11 -72.4210      12 -72.4922      13 -72.4325      14 -72.4998      15 -72.4540
      16 -72.4064      17 -72.4520      18 -72.4654      19 -72.3578      20 -72.4725
      21 -72.4711      22 -72.4667      23 -72.5170      24 -72.3642      25 -72.3694
      26 -72.4647      27 -72.0222      28 -72.4538      29 -72.4956      30 -72.4076
      31 -72.4509      32 -72.5011      33 -72.0493      34 -72.3988      35 -72.4299
      36 -63.8563      37 -64.0966      38 -64.1411      39 -64.1401      40 -64.1622
      41 -64.1797      42 -64.0807      43 -64.1065      44 -64.1085      45 -68.9191
      46 -63.8931      47 -64.6573      48 -64.2002      49 -64.1512      50 -64.1736
      51 -64.1387      52 -64.0921      53 -64.1147      54 -63.8691      55 -64.0782
      56 -64.1434      57 -64.1436      58 -64.1158      59 -64.1879      60 -64.1214
      61 -64.1000      62 -64.1632      63 -68.9188      64 -64.1319      65 -64.1968
      66 -64.6763      67 -64.1191      68 -64.1830      69 -63.8978      70 -64.0907
      71 -64.1503      72 -64.1989      73 -64.1456      74 -64.1359      75 -64.1764
      76 -64.1475      77 -64.1567      78 -64.1194      79 -64.0213      80 -64.0754
      81 -64.4225      82 -64.2448      83 -64.3196      84 -64.2013      85 -64.1618
      86 -64.1883      87 -63.9758      88 -64.0532      89 -64.0971      90 -64.1960
      91 -64.1098      92 -64.1788      93 -64.1255      94 -64.0895      95 -64.1536
      96 -64.1535      97 -64.0200      98 -64.1394      99 -64.4304     100 -63.9796
     101 -64.1995     102 -64.3204     103 -64.0950     104 -64.1860     105 -64.2536
     106 -64.0582     107 -64.1662
 
 
 
 E-fermi :   2.3965     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3965055071

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4913      1.00000
      2     -58.4798      1.00000
      3     -58.4674      1.00000
      4     -58.4664      1.00000
      5     -58.4607      1.00000
      6     -58.4574      1.00000
      7     -58.4446      1.00000
      8     -58.4441      1.00000
      9     -58.4435      1.00000
     10     -58.4394      1.00000
     11     -58.4366      1.00000
     12     -58.4309      1.00000
     13     -58.4294      1.00000
     14     -58.4135      1.00000
     15     -58.4130      1.00000
     16     -58.4115      1.00000
     17     -58.4087      1.00000
     18     -58.3997      1.00000
     19     -58.3955      1.00000
     20     -58.3926      1.00000
     21     -58.3907      1.00000
     22     -58.3904      1.00000
     23     -58.3651      1.00000
     24     -58.3586      1.00000
     25     -58.3405      1.00000
     26     -58.3343      1.00000
     27     -58.3232      1.00000
     28     -58.1281      1.00000
     29     -58.1244      1.00000
     30     -58.0963      1.00000
     31     -58.0868      1.00000
     32     -58.0716      1.00000
     33     -58.0618      1.00000
     34     -58.0333      1.00000
     35     -58.0246      1.00000
     36     -33.3141      1.00000
     37     -33.2907      1.00000
     38     -33.2790      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2334      1.00000
     43     -33.2295      1.00000
     44     -33.2104      1.00000
     45     -33.2093      1.00000
     46     -33.2047      1.00000
     47     -33.2038      1.00000
     48     -33.1989      1.00000
     49     -33.1917      1.00000
     50     -33.1846      1.00000
     51     -33.1700      1.00000
     52     -33.1641      1.00000
     53     -33.1608      1.00000
     54     -33.1496      1.00000
     55     -33.1394      1.00000
     56     -33.1326      1.00000
     57     -33.1226      1.00000
     58     -33.1187      1.00000
     59     -33.1167      1.00000
     60     -33.1125      1.00000
     61     -33.1077      1.00000
     62     -33.0985      1.00000
     63     -33.0920      1.00000
     64     -33.0904      1.00000
     65     -33.0864      1.00000
     66     -33.0830      1.00000
     67     -33.0723      1.00000
     68     -33.0696      1.00000
     69     -33.0683      1.00000
     70     -33.0648      1.00000
     71     -33.0639      1.00000
     72     -33.0526      1.00000
     73     -33.0508      1.00000
     74     -33.0491      1.00000
     75     -33.0447      1.00000
     76     -33.0390      1.00000
     77     -33.0371      1.00000
     78     -33.0330      1.00000
     79     -33.0294      1.00000
     80     -33.0270      1.00000
     81     -33.0230      1.00000
     82     -33.0222      1.00000
     83     -33.0141      1.00000
     84     -33.0104      1.00000
     85     -33.0075      1.00000
     86     -32.9991      1.00000
     87     -32.9972      1.00000
     88     -32.9924      1.00000
     89     -32.9917      1.00000
     90     -32.9862      1.00000
     91     -32.9783      1.00000
     92     -32.9707      1.00000
     93     -32.9659      1.00000
     94     -32.9593      1.00000
     95     -32.9575      1.00000
     96     -32.9478      1.00000
     97     -32.9465      1.00000
     98     -32.9435      1.00000
     99     -32.9421      1.00000
    100     -32.9347      1.00000
    101     -32.9294      1.00000
    102     -32.9223      1.00000
    103     -32.9178      1.00000
    104     -32.9148      1.00000
    105     -32.9129      1.00000
    106     -32.9046      1.00000
    107     -32.9027      1.00000
    108     -32.8980      1.00000
    109     -32.8879      1.00000
    110     -32.8866      1.00000
    111     -32.8841      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8684      1.00000
    115     -32.8621      1.00000
    116     -32.8573      1.00000
    117     -32.8558      1.00000
    118     -32.8488      1.00000
    119     -32.8427      1.00000
    120     -32.8154      1.00000
    121     -32.7931      1.00000
    122     -32.7731      1.00000
    123     -32.7699      1.00000
    124     -32.7656      1.00000
    125     -32.7170      1.00000
    126     -32.7125      1.00000
    127     -32.6991      1.00000
    128     -32.6939      1.00000
    129     -32.6896      1.00000
    130     -32.6847      1.00000
    131     -32.6781      1.00000
    132     -32.6744      1.00000
    133     -32.6714      1.00000
    134     -32.6642      1.00000
    135     -32.6382      1.00000
    136     -32.6296      1.00000
    137     -32.6143      1.00000
    138     -32.5991      1.00000
    139     -32.5710      1.00000
    140     -32.5602      1.00000
    141     -26.5855      1.00000
    142     -17.1677      1.00000
    143     -16.8092      1.00000
    144     -16.7981      1.00000
    145     -16.7682      1.00000
    146     -16.7021      1.00000
    147     -16.5840      1.00000
    148     -16.5731      1.00000
    149     -16.5214      1.00000
    150     -16.4988      1.00000
    151     -16.4666      1.00000
    152     -16.4266      1.00000
    153     -16.2786      1.00000
    154     -16.2364      1.00000
    155     -16.2198      1.00000
    156     -16.1227      1.00000
    157     -16.0988      1.00000
    158     -16.0502      1.00000
    159     -15.9791      1.00000
    160     -15.9704      1.00000
    161     -15.9617      1.00000
    162     -15.9535      1.00000
    163     -15.9518      1.00000
    164     -15.9457      1.00000
    165     -15.9094      1.00000
    166     -15.9062      1.00000
    167     -15.8973      1.00000
    168     -15.8836      1.00000
    169     -15.8723      1.00000
    170     -15.8646      1.00000
    171     -15.8567      1.00000
    172     -15.8477      1.00000
    173     -15.8407      1.00000
    174     -15.8307      1.00000
    175     -15.8097      1.00000
    176     -15.8049      1.00000
    177     -15.7789      1.00000
    178     -15.7515      1.00000
    179     -15.6979      1.00000
    180     -15.6670      1.00000
    181     -15.6605      1.00000
    182     -15.6472      1.00000
    183     -15.6398      1.00000
    184     -15.6326      1.00000
    185     -15.6287      1.00000
    186     -15.6050      1.00000
    187     -15.5774      1.00000
    188     -15.5622      1.00000
    189     -15.5555      1.00000
    190     -15.5433      1.00000
    191     -15.5308      1.00000
    192     -15.5275      1.00000
    193     -15.5162      1.00000
    194     -15.4984      1.00000
    195     -15.4833      1.00000
    196     -15.4760      1.00000
    197     -15.4641      1.00000
    198     -15.4574      1.00000
    199     -15.4457      1.00000
    200     -15.4373      1.00000
    201     -15.4280      1.00000
    202     -15.4115      1.00000
    203     -15.4007      1.00000
    204     -15.3706      1.00000
    205     -15.3461      1.00000
    206     -15.3323      1.00000
    207     -15.3007      1.00000
    208     -15.1681      1.00000
    209     -15.1049      1.00000
    210     -15.0736      1.00000
    211     -15.0448      1.00000
    212     -13.2845      1.00000
    213      -6.4700      1.00000
    214      -6.1027      1.00000
    215      -4.3118      1.00000
    216      -3.0487      1.00000
    217      -3.0163      1.00000
    218      -3.0145      1.00000
    219      -2.9844      1.00000
    220      -2.9784      1.00000
    221      -2.9683      1.00000
    222      -2.9662      1.00000
    223      -2.9568      1.00000
    224      -2.9228      1.00000
    225      -2.9024      1.00000
    226      -2.8995      1.00000
    227      -2.8855      1.00000
    228      -2.8480      1.00000
    229      -2.8459      1.00000
    230      -2.8407      1.00000
    231      -2.8010      1.00000
    232      -2.7696      1.00000
    233      -2.7472      1.00000
    234      -2.7310      1.00000
    235      -2.6401      1.00000
    236      -2.5122      1.00000
    237      -2.5004      1.00000
    238      -2.4302      1.00000
    239      -2.3736      1.00000
    240      -2.3701      1.00000
    241      -2.3245      1.00000
    242      -2.3183      1.00000
    243      -2.2632      1.00000
    244      -2.1699      1.00000
    245      -2.1483      1.00000
    246      -2.1329      1.00000
    247      -2.0921      1.00000
    248      -1.9844      1.00000
    249      -1.9804      1.00000
    250      -1.9771      1.00000
    251      -1.9332      1.00000
    252      -1.9295      1.00000
    253      -1.9208      1.00000
    254      -1.9123      1.00000
    255      -1.9071      1.00000
    256      -1.9026      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8648      1.00000
    260      -1.8566      1.00000
    261      -1.8309      1.00000
    262      -1.8111      1.00000
    263      -1.7798      1.00000
    264      -1.7775      1.00000
    265      -1.7606      1.00000
    266      -1.7421      1.00000
    267      -1.7192      1.00000
    268      -1.7100      1.00000
    269      -1.7011      1.00000
    270      -1.6634      1.00000
    271      -1.6517      1.00000
    272      -1.6405      1.00000
    273      -1.6400      1.00000
    274      -1.6086      1.00000
    275      -1.5946      1.00000
    276      -1.5758      1.00000
    277      -1.5633      1.00000
    278      -1.4595      1.00000
    279      -1.4387      1.00000
    280      -1.4229      1.00000
    281      -1.4128      1.00000
    282      -1.3617      1.00000
    283      -1.3534      1.00000
    284      -1.3194      1.00000
    285      -1.2968      1.00000
    286      -1.2912      1.00000
    287      -1.2618      1.00000
    288      -1.2571      1.00000
    289      -1.2325      1.00000
    290      -1.2246      1.00000
    291      -1.2179      1.00000
    292      -1.2111      1.00000
    293      -1.1846      1.00000
    294      -1.1746      1.00000
    295      -1.1573      1.00000
    296      -1.1490      1.00000
    297      -1.1286      1.00000
    298      -1.1229      1.00000
    299      -1.1077      1.00000
    300      -1.0999      1.00000
    301      -1.0831      1.00000
    302      -1.0781      1.00000
    303      -1.0624      1.00000
    304      -1.0538      1.00000
    305      -1.0373      1.00000
    306      -1.0229      1.00000
    307      -1.0161      1.00000
    308      -0.9933      1.00000
    309      -0.9721      1.00000
    310      -0.9557      1.00000
    311      -0.9514      1.00000
    312      -0.9481      1.00000
    313      -0.9477      1.00000
    314      -0.9121      1.00000
    315      -0.9064      1.00000
    316      -0.8989      1.00000
    317      -0.8401      1.00000
    318      -0.8179      1.00000
    319      -0.7979      1.00000
    320      -0.7553      1.00000
    321      -0.7131      1.00000
    322      -0.7106      1.00000
    323      -0.6305      1.00000
    324      -0.5958      1.00000
    325      -0.5477      1.00000
    326      -0.5309      1.00000
    327      -0.4900      1.00000
    328      -0.3453      1.00000
    329      -0.2881      1.00000
    330      -0.2350      1.00000
    331      -0.2190      1.00000
    332      -0.2048      1.00000
    333      -0.1673      1.00000
    334      -0.1366      1.00000
    335      -0.1242      1.00000
    336      -0.1035      1.00000
    337      -0.1013      1.00000
    338      -0.0848      1.00000
    339      -0.0682      1.00000
    340      -0.0470      1.00000
    341      -0.0398      1.00000
    342      -0.0332      1.00000
    343      -0.0267      1.00000
    344      -0.0159      1.00000
    345       0.0605      1.00000
    346       0.0730      1.00000
    347       0.1165      1.00000
    348       0.1395      1.00000
    349       0.1693      1.00000
    350       0.2884      1.00000
    351       0.3346      1.00000
    352       0.3564      1.00000
    353       0.3790      1.00000
    354       0.4014      1.00000
    355       0.4114      1.00000
    356       0.4477      1.00000
    357       0.4603      1.00000
    358       0.4863      1.00000
    359       0.4926      1.00000
    360       0.5382      1.00000
    361       0.5502      1.00000
    362       0.5613      1.00000
    363       0.5939      1.00000
    364       0.6284      1.00000
    365       0.6537      1.00000
    366       0.6628      1.00000
    367       0.6879      1.00000
    368       0.7169      1.00000
    369       0.7248      1.00000
    370       0.7491      1.00000
    371       0.7788      1.00000
    372       0.8013      1.00000
    373       0.8313      1.00000
    374       0.8419      1.00000
    375       0.9297      1.00000
    376       0.9344      1.00000
    377       1.0004      1.00000
    378       1.0331      1.00000
    379       1.0662      1.00000
    380       1.0763      1.00000
    381       1.0878      1.00000
    382       1.1343      1.00000
    383       1.1625      1.00000
    384       1.1839      1.00000
    385       1.1933      1.00000
    386       1.2205      1.00000
    387       1.2453      1.00000
    388       1.2648      1.00000
    389       1.2960      1.00000
    390       1.2977      1.00000
    391       1.3113      1.00000
    392       1.3254      1.00000
    393       1.3648      1.00000
    394       1.3700      1.00000
    395       1.3723      1.00000
    396       1.3908      1.00000
    397       1.3956      1.00000
    398       1.4007      1.00000
    399       1.4158      1.00000
    400       1.4245      1.00000
    401       1.4378      1.00000
    402       1.4431      1.00000
    403       1.4521      1.00000
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    405       1.5091      1.00000
    406       1.5451      1.00000
    407       1.5603      1.00000
    408       1.5918      1.00000
    409       1.6222      1.00000
    410       1.6458      1.00000
    411       1.6625      1.00000
    412       1.6810      1.00000
    413       1.7799      1.00000
    414       1.8623      1.00000
    415       1.9065      1.00000
    416       1.9408      1.00000
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    418       1.9759      1.00000
    419       1.9843      1.00000
    420       1.9892      1.00000
    421       2.0074      1.00000
    422       2.0266      1.00000
    423       2.0858      1.00000
    424       2.1334      1.00000
    425       2.1399      1.00000
    426       2.1580      1.00000
    427       5.0209      0.00000
    428       6.0205      0.00000
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    439       6.9918      0.00000
    440       7.0582      0.00000
    441       7.0901      0.00000
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    443       7.1015      0.00000
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    465       7.3993      0.00000
    466       7.4252      0.00000
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    468       7.4420      0.00000
    469       7.4659      0.00000
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    472       7.5081      0.00000
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    500       7.9939      0.00000
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    502       8.0414      0.00000
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    566      10.1984      0.00000
    567      10.2137      0.00000
    568      10.2273      0.00000
 Fermi energy:         2.3965055071

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4914      1.00000
      2     -58.4798      1.00000
      3     -58.4675      1.00000
      4     -58.4664      1.00000
      5     -58.4606      1.00000
      6     -58.4574      1.00000
      7     -58.4446      1.00000
      8     -58.4441      1.00000
      9     -58.4435      1.00000
     10     -58.4394      1.00000
     11     -58.4365      1.00000
     12     -58.4309      1.00000
     13     -58.4294      1.00000
     14     -58.4135      1.00000
     15     -58.4130      1.00000
     16     -58.4115      1.00000
     17     -58.4087      1.00000
     18     -58.4002      1.00000
     19     -58.3954      1.00000
     20     -58.3926      1.00000
     21     -58.3906      1.00000
     22     -58.3900      1.00000
     23     -58.3651      1.00000
     24     -58.3586      1.00000
     25     -58.3404      1.00000
     26     -58.3344      1.00000
     27     -58.3232      1.00000
     28     -58.1289      1.00000
     29     -58.1236      1.00000
     30     -58.0977      1.00000
     31     -58.0854      1.00000
     32     -58.0728      1.00000
     33     -58.0605      1.00000
     34     -58.0311      1.00000
     35     -58.0269      1.00000
     36     -33.3141      1.00000
     37     -33.2907      1.00000
     38     -33.2790      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2334      1.00000
     43     -33.2295      1.00000
     44     -33.2104      1.00000
     45     -33.2093      1.00000
     46     -33.2047      1.00000
     47     -33.2038      1.00000
     48     -33.1989      1.00000
     49     -33.1917      1.00000
     50     -33.1846      1.00000
     51     -33.1700      1.00000
     52     -33.1642      1.00000
     53     -33.1607      1.00000
     54     -33.1496      1.00000
     55     -33.1394      1.00000
     56     -33.1326      1.00000
     57     -33.1226      1.00000
     58     -33.1187      1.00000
     59     -33.1167      1.00000
     60     -33.1125      1.00000
     61     -33.1078      1.00000
     62     -33.0984      1.00000
     63     -33.0920      1.00000
     64     -33.0904      1.00000
     65     -33.0864      1.00000
     66     -33.0830      1.00000
     67     -33.0724      1.00000
     68     -33.0696      1.00000
     69     -33.0683      1.00000
     70     -33.0648      1.00000
     71     -33.0639      1.00000
     72     -33.0526      1.00000
     73     -33.0509      1.00000
     74     -33.0491      1.00000
     75     -33.0447      1.00000
     76     -33.0390      1.00000
     77     -33.0371      1.00000
     78     -33.0330      1.00000
     79     -33.0294      1.00000
     80     -33.0269      1.00000
     81     -33.0230      1.00000
     82     -33.0222      1.00000
     83     -33.0141      1.00000
     84     -33.0104      1.00000
     85     -33.0075      1.00000
     86     -32.9991      1.00000
     87     -32.9972      1.00000
     88     -32.9923      1.00000
     89     -32.9917      1.00000
     90     -32.9862      1.00000
     91     -32.9783      1.00000
     92     -32.9707      1.00000
     93     -32.9659      1.00000
     94     -32.9593      1.00000
     95     -32.9575      1.00000
     96     -32.9478      1.00000
     97     -32.9465      1.00000
     98     -32.9435      1.00000
     99     -32.9421      1.00000
    100     -32.9347      1.00000
    101     -32.9294      1.00000
    102     -32.9223      1.00000
    103     -32.9178      1.00000
    104     -32.9147      1.00000
    105     -32.9129      1.00000
    106     -32.9046      1.00000
    107     -32.9027      1.00000
    108     -32.8979      1.00000
    109     -32.8879      1.00000
    110     -32.8866      1.00000
    111     -32.8842      1.00000
    112     -32.8805      1.00000
    113     -32.8777      1.00000
    114     -32.8689      1.00000
    115     -32.8616      1.00000
    116     -32.8573      1.00000
    117     -32.8558      1.00000
    118     -32.8488      1.00000
    119     -32.8427      1.00000
    120     -32.8154      1.00000
    121     -32.7936      1.00000
    122     -32.7731      1.00000
    123     -32.7697      1.00000
    124     -32.7655      1.00000
    125     -32.7166      1.00000
    126     -32.7130      1.00000
    127     -32.6997      1.00000
    128     -32.6942      1.00000
    129     -32.6890      1.00000
    130     -32.6849      1.00000
    131     -32.6780      1.00000
    132     -32.6746      1.00000
    133     -32.6710      1.00000
    134     -32.6640      1.00000
    135     -32.6372      1.00000
    136     -32.6306      1.00000
    137     -32.6139      1.00000
    138     -32.5995      1.00000
    139     -32.5701      1.00000
    140     -32.5611      1.00000
    141     -26.5850      1.00000
    142     -17.1677      1.00000
    143     -16.8091      1.00000
    144     -16.7981      1.00000
    145     -16.7683      1.00000
    146     -16.7020      1.00000
    147     -16.5838      1.00000
    148     -16.5732      1.00000
    149     -16.5215      1.00000
    150     -16.4988      1.00000
    151     -16.4667      1.00000
    152     -16.4263      1.00000
    153     -16.2786      1.00000
    154     -16.2364      1.00000
    155     -16.2198      1.00000
    156     -16.1228      1.00000
    157     -16.0988      1.00000
    158     -16.0503      1.00000
    159     -15.9789      1.00000
    160     -15.9705      1.00000
    161     -15.9617      1.00000
    162     -15.9532      1.00000
    163     -15.9519      1.00000
    164     -15.9458      1.00000
    165     -15.9094      1.00000
    166     -15.9061      1.00000
    167     -15.8973      1.00000
    168     -15.8834      1.00000
    169     -15.8724      1.00000
    170     -15.8648      1.00000
    171     -15.8568      1.00000
    172     -15.8478      1.00000
    173     -15.8405      1.00000
    174     -15.8308      1.00000
    175     -15.8099      1.00000
    176     -15.8046      1.00000
    177     -15.7788      1.00000
    178     -15.7515      1.00000
    179     -15.6981      1.00000
    180     -15.6670      1.00000
    181     -15.6604      1.00000
    182     -15.6470      1.00000
    183     -15.6397      1.00000
    184     -15.6325      1.00000
    185     -15.6289      1.00000
    186     -15.6050      1.00000
    187     -15.5774      1.00000
    188     -15.5619      1.00000
    189     -15.5553      1.00000
    190     -15.5437      1.00000
    191     -15.5307      1.00000
    192     -15.5277      1.00000
    193     -15.5161      1.00000
    194     -15.4982      1.00000
    195     -15.4833      1.00000
    196     -15.4759      1.00000
    197     -15.4641      1.00000
    198     -15.4572      1.00000
    199     -15.4458      1.00000
    200     -15.4373      1.00000
    201     -15.4279      1.00000
    202     -15.4119      1.00000
    203     -15.4008      1.00000
    204     -15.3706      1.00000
    205     -15.3460      1.00000
    206     -15.3325      1.00000
    207     -15.3008      1.00000
    208     -15.1693      1.00000
    209     -15.1078      1.00000
    210     -15.0722      1.00000
    211     -15.0425      1.00000
    212     -13.2839      1.00000
    213      -6.4777      1.00000
    214      -6.1045      1.00000
    215      -4.2994      1.00000
    216      -3.0488      1.00000
    217      -3.0163      1.00000
    218      -3.0146      1.00000
    219      -2.9846      1.00000
    220      -2.9785      1.00000
    221      -2.9681      1.00000
    222      -2.9663      1.00000
    223      -2.9568      1.00000
    224      -2.9229      1.00000
    225      -2.9023      1.00000
    226      -2.8995      1.00000
    227      -2.8855      1.00000
    228      -2.8481      1.00000
    229      -2.8457      1.00000
    230      -2.8407      1.00000
    231      -2.8010      1.00000
    232      -2.7696      1.00000
    233      -2.7474      1.00000
    234      -2.7309      1.00000
    235      -2.6401      1.00000
    236      -2.5129      1.00000
    237      -2.4998      1.00000
    238      -2.4303      1.00000
    239      -2.3737      1.00000
    240      -2.3698      1.00000
    241      -2.3243      1.00000
    242      -2.3184      1.00000
    243      -2.2628      1.00000
    244      -2.1702      1.00000
    245      -2.1483      1.00000
    246      -2.1322      1.00000
    247      -2.0925      1.00000
    248      -1.9840      1.00000
    249      -1.9794      1.00000
    250      -1.9778      1.00000
    251      -1.9330      1.00000
    252      -1.9293      1.00000
    253      -1.9210      1.00000
    254      -1.9120      1.00000
    255      -1.9064      1.00000
    256      -1.9027      1.00000
    257      -1.8874      1.00000
    258      -1.8819      1.00000
    259      -1.8647      1.00000
    260      -1.8565      1.00000
    261      -1.8309      1.00000
    262      -1.8109      1.00000
    263      -1.7801      1.00000
    264      -1.7771      1.00000
    265      -1.7606      1.00000
    266      -1.7420      1.00000
    267      -1.7192      1.00000
    268      -1.7100      1.00000
    269      -1.7012      1.00000
    270      -1.6637      1.00000
    271      -1.6516      1.00000
    272      -1.6409      1.00000
    273      -1.6390      1.00000
    274      -1.6088      1.00000
    275      -1.5944      1.00000
    276      -1.5756      1.00000
    277      -1.5641      1.00000
    278      -1.4601      1.00000
    279      -1.4381      1.00000
    280      -1.4234      1.00000
    281      -1.4124      1.00000
    282      -1.3615      1.00000
    283      -1.3538      1.00000
    284      -1.3193      1.00000
    285      -1.2968      1.00000
    286      -1.2911      1.00000
    287      -1.2617      1.00000
    288      -1.2573      1.00000
    289      -1.2322      1.00000
    290      -1.2249      1.00000
    291      -1.2175      1.00000
    292      -1.2115      1.00000
    293      -1.1846      1.00000
    294      -1.1746      1.00000
    295      -1.1572      1.00000
    296      -1.1493      1.00000
    297      -1.1280      1.00000
    298      -1.1237      1.00000
    299      -1.1072      1.00000
    300      -1.1003      1.00000
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    302      -1.0776      1.00000
    303      -1.0618      1.00000
    304      -1.0542      1.00000
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    306      -1.0205      1.00000
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    308      -0.9934      1.00000
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    315      -0.9074      1.00000
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    320      -0.7551      1.00000
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    431       6.7502      0.00000
    432       6.8925      0.00000
    433       6.9076      0.00000
    434       6.9257      0.00000
    435       6.9501      0.00000
    436       6.9595      0.00000
    437       6.9670      0.00000
    438       6.9778      0.00000
    439       6.9918      0.00000
    440       7.0581      0.00000
    441       7.0901      0.00000
    442       7.0947      0.00000
    443       7.1005      0.00000
    444       7.1129      0.00000
    445       7.1159      0.00000
    446       7.1327      0.00000
    447       7.1382      0.00000
    448       7.1526      0.00000
    449       7.1552      0.00000
    450       7.1755      0.00000
    451       7.1890      0.00000
    452       7.1996      0.00000
    453       7.2089      0.00000
    454       7.2267      0.00000
    455       7.2621      0.00000
    456       7.2669      0.00000
    457       7.2731      0.00000
    458       7.2761      0.00000
    459       7.2904      0.00000
    460       7.3065      0.00000
    461       7.3242      0.00000
    462       7.3530      0.00000
    463       7.3608      0.00000
    464       7.3888      0.00000
    465       7.3990      0.00000
    466       7.4252      0.00000
    467       7.4326      0.00000
    468       7.4419      0.00000
    469       7.4654      0.00000
    470       7.4705      0.00000
    471       7.4881      0.00000
    472       7.5085      0.00000
    473       7.5120      0.00000
    474       7.5398      0.00000
    475       7.5555      0.00000
    476       7.5620      0.00000
    477       7.5756      0.00000
    478       7.5961      0.00000
    479       7.6054      0.00000
    480       7.6103      0.00000
    481       7.6225      0.00000
    482       7.6277      0.00000
    483       7.6655      0.00000
    484       7.6748      0.00000
    485       7.6901      0.00000
    486       7.7195      0.00000
    487       7.7381      0.00000
    488       7.7638      0.00000
    489       7.7799      0.00000
    490       7.8671      0.00000
    491       7.8753      0.00000
    492       7.8798      0.00000
    493       7.8854      0.00000
    494       7.9096      0.00000
    495       7.9180      0.00000
    496       7.9529      0.00000
    497       7.9631      0.00000
    498       7.9683      0.00000
    499       7.9816      0.00000
    500       7.9938      0.00000
    501       8.0172      0.00000
    502       8.0415      0.00000
    503       8.0565      0.00000
    504       8.1065      0.00000
    505       8.1697      0.00000
    506       8.2447      0.00000
    507       8.2814      0.00000
    508       8.2870      0.00000
    509       8.3014      0.00000
    510       8.3426      0.00000
    511       8.3440      0.00000
    512       8.3794      0.00000
    513       8.3835      0.00000
    514       8.3880      0.00000
    515       8.4089      0.00000
    516       8.4280      0.00000
    517       8.4604      0.00000
    518       8.4743      0.00000
    519       8.4844      0.00000
    520       8.5047      0.00000
    521       8.5753      0.00000
    522       8.5951      0.00000
    523       8.5969      0.00000
    524       8.6554      0.00000
    525       8.6606      0.00000
    526       8.7341      0.00000
    527       8.8290      0.00000
    528       8.8458      0.00000
    529       8.8795      0.00000
    530       8.9001      0.00000
    531       8.9489      0.00000
    532       8.9817      0.00000
    533       9.0095      0.00000
    534       9.0262      0.00000
    535       9.0553      0.00000
    536       9.1117      0.00000
    537       9.1545      0.00000
    538       9.1911      0.00000
    539       9.1952      0.00000
    540       9.2213      0.00000
    541       9.2329      0.00000
    542       9.2636      0.00000
    543       9.2737      0.00000
    544       9.3524      0.00000
    545       9.3631      0.00000
    546       9.4995      0.00000
    547       9.5321      0.00000
    548       9.6908      0.00000
    549       9.7125      0.00000
    550       9.7852      0.00000
    551       9.8222      0.00000
    552       9.8246      0.00000
    553       9.8520      0.00000
    554       9.8885      0.00000
    555       9.9013      0.00000
    556       9.9192      0.00000
    557       9.9379      0.00000
    558       9.9647      0.00000
    559       9.9842      0.00000
    560      10.0133      0.00000
    561      10.0640      0.00000
    562      10.0683      0.00000
    563      10.0952      0.00000
    564      10.1439      0.00000
    565      10.1608      0.00000
    566      10.1982      0.00000
    567      10.2136      0.00000
    568      10.2281      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.130   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.130   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.044   0.518  -0.294   0.009  -0.314   0.029  -0.323   0.194
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.020  -0.032
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.007
 -0.003  -0.044   0.005   0.002   0.020   0.029   0.010   0.045   3.166  -0.068   0.077   0.586   0.181  -1.890   0.040  -0.053
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.068   4.300  -0.609  -0.049  -1.336   0.040  -2.676   0.380
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.054  -0.010   0.077  -0.609   8.543   0.053   0.523  -0.053   0.376  -5.564
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.586  -0.049   0.053   3.259   0.057  -0.374   0.029  -0.036
 -0.032  -0.314   0.094   0.062  -0.003   0.453   0.301  -0.013   0.181  -1.336   0.523   0.057  10.456  -0.124   0.869  -0.361
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.890   0.040  -0.053  -0.374  -0.124   1.133  -0.025   0.037
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.020  -0.007   0.040  -2.676   0.376   0.029   0.869  -0.025   1.692  -0.247
  0.014   0.194  -0.036  -0.015   0.002  -0.132  -0.032   0.007  -0.053   0.380  -5.564  -0.036  -0.361   0.037  -0.247   3.667
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.029  -0.036  -2.070  -0.038   0.243  -0.018   0.025
  0.027   0.198  -0.079  -0.055   0.003  -0.287  -0.208   0.008  -0.124   0.866  -0.363  -0.038  -6.932   0.086  -0.582   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.326   1.770  10.348
   10        2.235   6.314   1.674  10.224
   11        2.231   6.302   1.672  10.205
   12        2.230   6.321   1.627  10.177
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.617  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.208
   20        2.233   6.326   1.631  10.191
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.316   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.320   1.627  10.177
   30        2.232   6.302   1.679  10.213
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.232   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.529   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.346   0.000   4.965
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.548   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.125
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.295  57.820 725.947



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1168: real time    0.1168
    FORLOC:  cpu time    0.0327: real time    0.0327
    FORHF :  cpu time  116.7621: real time  118.9644
    FORNL :  cpu time    0.8510: real time    0.8664
    STRESS:  cpu time    2.5602: real time    2.6283
    FORCOR:  cpu time    0.3431: real time    0.3519
    FORHAR:  cpu time    0.0487: real time    0.0497
    MIXING:  cpu time    0.0015: real time    0.0015
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21475.58669-21475.47672-14974.20969   210.33368   313.75711   302.39211
  Hartree  7279.62310  7282.08267 11515.65729    88.36919   194.60876   188.87976
  E(xc)   -3311.04729 -3311.04863 -3309.94938     0.37510     0.23243     0.21805
  Local     -86.27842   -89.39568-10770.73892  -275.30326  -500.20598  -483.52654
  n-local -1039.63746 -1039.46503 -1036.34691    -2.51138    -2.47420    -2.44760
  augment  2306.36325  2306.31335  2302.07465    -1.31818     0.28489     0.28624
  Kinetic 15836.60851 15836.27587 15789.44838   -19.30367    -4.08090    -3.71915
  Fock    -2681.60197 -2681.43960 -2681.29374    -0.65306    -1.04755    -1.02674
  -------------------------------------------------------------------------------------
  Total      -2.31373    -2.91054     3.88490    -0.01159     1.07457     1.05614
  in kB      -3.01916    -3.79793     5.06937    -0.01512     1.40220     1.37814
  external pressure =       -0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.887E+02 -.434E+01   0.115E+02 -.895E+02 0.461E+01   0.935E-01 -.268E+01 -.555E+00   -.333E-02 0.272E-02 -.231E-02
   0.146E+02 -.193E+03 0.165E+02   -.148E+02 0.190E+03 -.179E+02   -.549E-01 -.208E+01 -.157E+01   -.209E-02 0.111E-01 -.558E-03
   0.192E+03 -.161E+02 -.177E+02   -.189E+03 0.163E+02 0.192E+02   0.204E+01 0.298E-01 0.156E+01   -.521E-02 0.745E-02 0.676E-02
   0.315E+02 0.531E+02 0.231E+01   -.316E+02 -.531E+02 -.231E+01   0.412E-01 -.258E-01 0.106E+00   -.452E-02 -.837E-03 0.512E-02
   0.448E+02 -.448E+02 0.425E+00   -.446E+02 0.446E+02 -.442E+00   0.328E+00 -.294E+00 0.341E-01   -.127E-02 0.127E-02 -.290E-02
   -.897E+02 0.963E+01 0.199E+01   0.906E+02 -.963E+01 -.241E+01   0.261E+01 -.462E-01 0.491E+00   -.222E-02 -.262E-02 0.579E-02
   -.177E+02 0.155E+02 0.112E+01   0.180E+02 -.157E+02 -.109E+01   0.295E+00 -.288E+00 0.368E-01   0.855E-02 0.490E-02 0.139E-02
   -.529E+02 -.297E+02 -.136E+01   0.529E+02 0.298E+02 0.131E+01   0.314E-01 0.345E-01 -.556E-01   0.281E-03 0.111E-01 -.133E-02
   0.147E+02 0.964E+01 -.295E+03   -.152E+02 -.886E+01 0.292E+03   -.355E+00 0.151E+01 -.157E+01   -.328E-02 -.838E-03 0.940E-03
   -.179E+01 0.783E+02 -.149E+03   0.165E+01 -.802E+02 0.150E+03   -.103E+00 -.171E+01 0.118E+01   -.533E-02 0.793E-02 -.123E-01
   -.136E+01 -.104E+03 -.415E+02   0.108E+01 0.101E+03 0.405E+02   -.228E+00 -.232E+01 -.141E+00   0.232E-02 0.463E-02 -.296E-02
   0.460E+02 -.308E+02 -.448E+02   -.459E+02 0.308E+02 0.450E+02   -.151E+00 0.626E-02 0.137E+00   -.643E-02 0.701E-02 -.245E-02
   0.438E+02 0.293E+02 -.623E+02   -.440E+02 -.294E+02 0.620E+02   -.727E-02 -.167E+00 -.344E+00   -.187E-02 0.547E-02 -.655E-02
   0.232E+02 0.485E+01 -.186E+02   -.231E+02 -.487E+01 0.186E+02   0.129E-01 -.922E-01 -.262E-01   0.208E-01 0.531E-02 -.360E-02
   -.474E+02 -.212E+02 -.295E+02   0.473E+02 0.212E+02 0.300E+02   -.281E-01 0.369E-02 0.356E+00   -.543E-02 0.485E-02 -.195E-02
   -.210E+02 0.213E+02 -.326E+02   0.213E+02 -.215E+02 0.325E+02   0.107E+00 -.132E+00 -.108E+00   -.145E-01 -.255E-02 0.247E-02
   -.251E+02 -.718E-01 -.112E+02   0.251E+02 0.901E-01 0.113E+02   -.111E+00 -.121E+00 0.116E+00   0.179E-01 0.647E-02 0.189E-02
   0.301E+02 -.315E+02 -.143E+00   -.293E+02 0.307E+02 0.123E+00   0.596E+00 -.622E+00 -.473E-01   0.834E-04 -.148E-01 0.320E-02
   -.452E+00 0.195E+02 0.547E+01   -.121E+00 -.186E+02 -.505E+01   -.925E+00 0.594E+00 0.284E+00   0.247E-02 -.116E-01 -.134E-02
   0.242E+02 -.463E+01 -.455E+01   -.241E+02 0.458E+01 0.450E+01   0.936E-01 -.121E+00 0.101E+00   0.410E-02 0.218E-02 0.114E-01
   0.652E+01 -.232E+02 0.373E+01   -.649E+01 0.232E+02 -.368E+01   0.136E+00 -.547E-01 -.170E+00   0.665E-04 0.146E-02 -.208E-02
   0.266E+01 0.228E+02 0.174E+02   -.278E+01 -.225E+02 -.172E+02   -.146E+00 0.181E+00 0.159E+00   0.350E-02 0.259E-03 -.862E-02
   0.173E+01 0.220E+00 0.354E+00   -.161E+01 -.334E+00 -.327E+00   0.992E-01 -.157E-01 0.143E-01   0.612E-02 0.123E-03 -.117E-02
   -.187E+02 -.664E+00 -.481E+01   0.178E+02 0.124E+01 0.441E+01   -.654E+00 0.805E+00 -.258E+00   -.658E-02 0.187E-02 0.280E-02
   -.267E+01 0.317E+01 0.182E+00   0.291E+01 -.339E+01 -.193E+00   0.154E+00 -.208E+00 0.197E-02   -.145E-01 -.372E-02 0.491E-02
   -.226E+02 -.152E+01 -.179E+02   0.223E+02 0.159E+01 0.177E+02   -.172E+00 0.552E-01 -.163E+00   0.722E-02 0.259E-02 -.394E-02
   -.107E+02 -.148E+02 0.294E+03   0.996E+01 0.153E+02 -.292E+03   -.146E+01 0.320E+00 0.148E+01   -.281E-02 -.289E-03 0.334E-02
   0.205E+02 0.487E+02 0.315E+02   -.205E+02 -.487E+02 -.320E+02   0.376E-01 0.183E-01 -.349E+00   0.423E-02 -.618E-02 0.280E-02
   0.292E+02 -.467E+02 0.451E+02   -.293E+02 0.467E+02 -.454E+02   -.297E-01 0.719E-01 -.145E+00   0.780E-02 -.589E-02 -.107E-02
   0.109E+03 0.808E+00 0.407E+02   -.106E+03 -.566E+00 -.398E+02   0.247E+01 0.227E+00 0.882E-01   -.709E-03 -.219E-02 0.196E-02
   0.156E+00 0.251E+02 0.101E+02   -.144E+00 -.251E+02 -.101E+02   0.136E+00 0.490E-01 -.145E+00   0.104E-01 -.252E-03 0.999E-04
   -.492E+01 -.246E+02 0.179E+02   0.494E+01 0.245E+02 -.179E+02   0.440E-01 -.115E+00 0.838E-03   0.829E-02 -.228E-02 0.117E-02
   -.822E+02 0.181E+01 0.147E+03   0.841E+02 -.163E+01 -.149E+03   0.168E+01 0.822E-01 -.123E+01   -.316E-02 -.115E-01 0.140E-01
   -.214E+02 0.210E+02 0.325E+02   0.216E+02 -.212E+02 -.324E+02   0.267E+00 -.174E+00 0.781E-01   0.139E-02 -.272E-02 0.425E-02
   -.299E+02 -.392E+02 0.627E+02   0.300E+02 0.394E+02 -.624E+02   0.138E+00 0.119E+00 0.391E+00   0.102E-01 -.821E-02 0.788E-03
   0.899E+01 0.926E+01 -.134E+03   -.926E+01 -.843E+01 0.138E+03   0.240E+00 -.741E+00 -.352E+01   -.349E-02 -.358E-02 -.120E-01
   0.818E+00 0.926E+02 0.772E+02   -.895E+00 -.102E+03 -.843E+02   0.602E-01 0.789E+01 0.621E+01   0.917E-03 0.480E-02 0.296E-02
   0.907E+01 -.378E+02 0.675E+02   -.908E+01 0.355E+02 -.757E+02   0.102E-01 0.204E+01 0.719E+01   -.571E-02 -.469E-02 0.310E-03
   0.507E+02 -.440E+01 0.628E+02   -.518E+02 0.438E+01 -.703E+02   0.992E+00 0.156E-01 0.655E+01   -.118E-02 -.457E-04 -.153E-02
   0.109E+02 0.184E+02 0.857E+02   -.105E+02 -.190E+02 -.929E+02   -.311E+00 0.519E+00 0.625E+01   0.895E-02 0.382E-02 -.394E-02
   0.772E+01 -.975E+01 0.881E+02   -.681E+01 0.956E+01 -.955E+02   -.797E+00 0.164E+00 0.643E+01   0.307E-02 0.170E-02 0.547E-02
   -.320E+02 0.423E+01 0.726E+02   0.321E+02 -.427E+01 -.795E+02   -.539E-01 0.292E-01 0.606E+01   0.247E-03 0.899E-03 0.276E-02
   -.112E+02 0.143E+02 0.939E+02   0.112E+02 -.150E+02 -.101E+03   -.517E-01 0.563E+00 0.643E+01   0.599E-02 0.567E-02 0.274E-02
   -.153E+02 -.118E+02 0.926E+02   0.148E+02 0.117E+02 -.100E+03   0.355E+00 0.125E+00 0.664E+01   0.110E-01 0.309E-02 0.378E-02
   0.181E+03 0.794E+02 -.784E+01   -.222E+03 -.116E+03 0.312E+01   0.351E+02 0.319E+02 0.411E+01   -.113E-02 -.754E-02 -.108E-01
   -.263E+02 0.276E+03 -.177E+03   0.271E+02 -.295E+03 0.190E+03   -.672E+00 0.165E+02 -.110E+02   -.461E-02 0.193E-02 0.108E-02
   -.883E+00 0.546E+02 -.745E+02   0.999E+00 -.644E+02 0.795E+02   -.921E-01 0.853E+01 -.443E+01   -.454E-02 -.372E-02 -.232E-03
   0.634E+02 -.302E+02 -.122E+03   -.658E+02 0.295E+02 0.129E+03   0.216E+01 0.631E+00 -.687E+01   0.851E-03 0.132E-02 0.135E-02
   0.844E+02 0.382E+02 -.121E+03   -.875E+02 -.376E+02 0.128E+03   0.272E+01 -.457E+00 -.616E+01   -.693E-02 -.353E-02 -.490E-02
   0.186E+02 0.876E+01 -.100E+03   -.193E+02 -.962E+01 0.108E+03   0.617E+00 0.748E+00 -.643E+01   0.455E-02 0.407E-02 0.460E-04
   -.334E+02 -.238E+02 -.108E+03   0.322E+02 0.244E+02 0.116E+03   0.103E+01 -.510E+00 -.673E+01   -.420E-02 0.693E-02 0.411E-02
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.938E+00 0.597E+00 -.600E+01   -.265E-02 -.309E-02 0.462E-02
   -.156E+02 0.322E+01 -.106E+03   0.157E+02 -.387E+01 0.113E+03   -.128E+00 0.570E+00 -.674E+01   0.506E-02 0.288E-04 0.373E-02
   -.101E+02 -.925E+01 0.137E+03   0.930E+01 0.955E+01 -.142E+03   0.751E+00 -.249E+00 0.389E+01   -.859E-02 -.741E-02 0.246E-02
   -.637E+01 0.320E+02 -.705E+02   0.664E+01 -.320E+02 0.773E+02   -.224E+00 0.345E-01 -.590E+01   -.158E-02 -.215E-02 0.388E-02
   0.419E+01 -.493E+02 -.625E+02   -.421E+01 0.504E+02 0.699E+02   0.121E-01 -.924E+00 -.647E+01   0.572E-03 0.301E-02 0.598E-02
   0.357E+02 -.879E+01 -.671E+02   -.331E+02 0.874E+01 0.753E+02   -.232E+01 0.678E-01 -.718E+01   0.203E-02 -.586E-02 -.305E-02
   0.114E+02 0.162E+02 -.927E+02   -.111E+02 -.158E+02 0.100E+03   -.242E+00 -.335E+00 -.667E+01   -.218E-02 -.369E-02 -.359E-02
   0.109E+02 -.843E+01 -.888E+02   -.108E+02 0.755E+01 0.963E+02   -.891E-01 0.773E+00 -.650E+01   -.380E-02 -.145E-02 0.160E-02
   -.948E+02 -.106E+01 -.753E+02   0.104E+03 0.117E+01 0.822E+02   -.817E+01 -.833E-01 -.607E+01   -.607E-02 -.362E-02 0.247E-02
   -.169E+02 0.122E+02 -.953E+02   0.178E+02 -.123E+02 0.103E+03   -.813E+00 0.164E+00 -.659E+01   -.385E-02 -.588E-02 -.183E-02
   -.177E+02 -.104E+02 -.863E+02   0.183E+02 0.101E+02 0.936E+02   -.481E+00 0.275E+00 -.633E+01   -.380E-03 -.456E-02 0.448E-02
   -.830E+02 -.184E+03 0.855E+00   0.120E+03 0.224E+03 0.405E+01   -.320E+02 -.352E+02 -.423E+01   0.155E-02 0.882E-02 -.849E-02
   0.229E+02 0.340E+02 0.108E+03   -.233E+02 -.329E+02 -.115E+03   0.404E+00 -.103E+01 0.667E+01   0.407E-02 0.501E-02 -.248E-02
   0.295E+02 -.641E+02 0.121E+03   -.287E+02 0.666E+02 -.129E+03   -.658E+00 -.221E+01 0.686E+01   0.143E-02 -.118E-02 0.527E-03
   -.509E+02 0.132E+01 0.735E+02   0.604E+02 -.152E+01 -.785E+02   -.830E+01 0.173E+00 0.438E+01   -.137E-02 0.396E-02 0.154E-02
   -.423E+01 0.139E+02 0.106E+03   0.503E+01 -.140E+02 -.114E+03   -.696E+00 0.138E-01 0.680E+01   0.307E-02 -.168E-02 0.835E-04
   -.882E+01 -.184E+02 0.101E+03   0.972E+01 0.191E+02 -.109E+03   -.795E+00 -.615E+00 0.651E+01   0.452E-02 0.436E-02 0.136E-02
   -.275E+03 0.258E+02 0.178E+03   0.294E+03 -.267E+02 -.190E+03   -.164E+02 0.726E+00 0.110E+02   -.508E-02 -.365E-02 -.295E-02
   -.291E+02 0.192E+02 0.103E+03   0.299E+02 -.182E+02 -.110E+03   -.698E+00 -.844E+00 0.604E+01   -.668E-02 -.340E-02 -.209E-02
   -.385E+02 -.854E+02 0.120E+03   0.380E+02 0.887E+02 -.127E+03   0.414E+00 -.287E+01 0.612E+01   -.479E-02 0.139E-01 0.776E-02
   0.268E+01 -.477E+02 0.172E+03   -.188E+01 0.493E+02 -.181E+03   -.674E+00 -.140E+01 0.842E+01   -.686E-02 -.201E-03 0.223E-02
   -.133E+02 0.337E+02 0.163E+03   0.151E+02 -.333E+02 -.170E+03   -.152E+01 -.312E+00 0.666E+01   -.290E-02 -.215E-02 0.648E-02
   0.119E+02 0.369E+00 0.103E+03   -.121E+02 0.940E-02 -.110E+03   0.146E+00 -.340E+00 0.534E+01   0.425E-02 0.577E-02 -.328E-02
   0.337E+02 -.223E+02 0.125E+03   -.360E+02 0.224E+02 -.133E+03   0.199E+01 -.689E-01 0.705E+01   -.289E-02 -.967E-03 0.418E-02
   0.379E+02 0.147E+02 0.107E+03   -.404E+02 -.141E+02 -.113E+03   0.220E+01 -.529E+00 0.571E+01   -.341E-02 -.579E-02 0.135E-02
   -.974E+00 0.272E+01 0.103E+03   0.777E+00 -.281E+01 -.110E+03   0.164E+00 0.759E-01 0.605E+01   0.431E-02 0.159E-02 0.830E-03
   -.174E+02 -.319E+02 0.157E+03   0.166E+02 0.331E+02 -.166E+03   0.773E+00 -.987E+00 0.758E+01   -.701E-02 0.358E-02 -.212E-02
   -.436E+00 0.308E+02 0.128E+03   -.146E+01 -.314E+02 -.135E+03   0.167E+01 0.543E+00 0.556E+01   -.566E-02 -.495E-02 -.152E-02
   -.857E+01 0.574E+00 0.114E+03   0.848E+01 -.548E+00 -.122E+03   0.769E-01 -.126E-01 0.677E+01   0.264E-02 0.955E-03 -.229E-02
   -.195E+02 -.733E+01 -.133E+03   0.209E+02 0.780E+01 0.148E+03   -.124E+01 -.415E+00 -.128E+02   -.167E-02 0.520E-02 0.193E-02
   0.591E+01 0.647E+01 -.742E+02   -.576E+01 -.590E+01 0.791E+02   -.141E+00 -.496E+00 -.425E+01   0.486E-02 0.145E-02 0.246E-03
   0.119E+02 0.536E+01 -.877E+02   -.119E+02 -.662E+01 0.939E+02   0.250E-01 0.109E+01 -.539E+01   -.167E-02 0.816E-03 -.848E-03
   0.224E+02 -.732E+01 -.917E+02   -.233E+02 0.759E+01 0.998E+02   0.803E+00 -.230E+00 -.709E+01   -.163E-02 -.326E-02 -.604E-02
   -.533E+01 0.721E+01 -.915E+02   0.587E+01 -.697E+01 0.982E+02   -.488E+00 -.201E+00 -.583E+01   0.858E-02 -.226E-02 -.100E-02
   -.484E+01 -.315E+01 -.992E+02   0.519E+01 0.306E+01 0.107E+03   -.312E+00 0.821E-01 -.653E+01   0.391E-02 -.835E-03 -.255E-02
   0.136E+01 -.147E+02 -.640E+02   -.160E+01 0.161E+02 0.688E+02   0.214E+00 -.123E+01 -.424E+01   -.548E-03 -.425E-02 0.316E-02
   -.446E+01 0.103E+02 -.103E+03   0.441E+01 -.108E+02 0.111E+03   0.541E-01 0.399E+00 -.660E+01   -.277E-02 -.114E-02 -.623E-02
   -.676E+01 -.158E+02 -.116E+03   0.661E+01 0.173E+02 0.125E+03   0.121E+00 -.127E+01 -.781E+01   0.650E-03 -.177E-02 -.178E-02
   0.477E+02 -.334E+01 -.170E+03   -.494E+02 0.255E+01 0.180E+03   0.150E+01 0.688E+00 -.834E+01   0.585E-03 -.179E-02 0.134E-02
   0.305E+02 0.162E+02 -.158E+03   -.316E+02 -.153E+02 0.167E+03   0.947E+00 -.810E+00 -.766E+01   -.224E-02 0.342E-02 -.574E-02
   0.230E+02 -.323E+02 -.124E+03   -.232E+02 0.346E+02 0.132E+03   0.193E+00 -.195E+01 -.703E+01   0.602E-02 0.425E-02 -.348E-02
   0.111E+01 -.128E+02 -.103E+03   -.166E+01 0.131E+02 0.109E+03   0.482E+00 -.224E+00 -.530E+01   0.207E-02 0.428E-02 -.818E-04
   -.710E+00 0.881E+01 -.112E+03   0.696E+00 -.877E+01 0.120E+03   0.731E-02 -.333E-01 -.666E+01   0.536E-02 -.182E-02 0.443E-02
   -.950E+00 0.278E+00 -.104E+03   0.872E+00 -.260E-01 0.111E+03   0.522E-01 -.226E+00 -.609E+01   0.374E-02 0.502E-02 -.882E-02
   -.326E+02 0.125E+02 -.162E+03   0.322E+02 -.142E+02 0.170E+03   0.373E+00 0.150E+01 -.669E+01   -.800E-02 0.160E-02 -.474E-02
   -.307E+02 -.101E+01 -.129E+03   0.313E+02 0.293E+01 0.135E+03   -.503E+00 -.168E+01 -.557E+01   -.608E-02 0.222E-02 -.271E-02
   -.134E+02 -.358E+02 -.106E+03   0.127E+02 0.382E+02 0.112E+03   0.567E+00 -.211E+01 -.563E+01   0.408E-02 0.490E-02 0.126E-02
   0.746E+01 0.202E+02 0.135E+03   -.801E+01 -.218E+02 -.150E+03   0.492E+00 0.137E+01 0.128E+02   -.299E-02 -.117E-01 0.469E-03
   0.161E+02 -.312E+01 0.649E+02   -.177E+02 0.347E+01 -.698E+02   0.144E+01 -.307E+00 0.430E+01   -.510E-02 -.906E-03 -.413E-02
   0.598E+01 -.195E+02 0.922E+02   -.613E+01 0.203E+02 -.100E+03   0.137E+00 -.653E+00 0.709E+01   0.830E-03 -.185E-02 0.264E-02
   -.506E+01 -.111E+02 0.882E+02   0.630E+01 0.110E+02 -.944E+02   -.108E+01 0.987E-01 0.537E+01   -.571E-02 -.554E-02 -.354E-03
   0.191E+02 0.710E+01 0.116E+03   -.209E+02 -.694E+01 -.125E+03   0.159E+01 -.131E+00 0.777E+01   -.281E-02 -.323E-02 0.113E-02
   0.125E+01 0.615E+01 0.993E+02   -.954E+00 -.660E+01 -.107E+03   -.260E+00 0.400E+00 0.655E+01   0.706E-02 -.194E-02 0.128E-02
   -.509E+01 -.580E+01 0.730E+02   0.437E+01 0.564E+01 -.778E+02   0.626E+00 0.138E+00 0.415E+01   0.237E-02 0.168E-02 0.191E-02
   -.838E+01 0.636E+01 0.103E+03   0.858E+01 -.647E+01 -.110E+03   -.187E+00 0.115E+00 0.660E+01   0.181E-02 -.545E-02 -.126E-02
   -.831E+01 0.509E+01 0.909E+02   0.818E+01 -.556E+01 -.975E+02   0.998E-01 0.420E+00 0.579E+01   0.572E-02 -.105E-02 0.923E-03
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.277E+02 -.773E+00   0.540E-12 -.179E-12 -.355E-12   -.109E+02 0.111E+02 0.197E+00   0.104E-01 -.125E-02 0.383E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02281      5.49257      2.37729        -0.001017      0.005748     -0.001718
      0.01291      9.19772      2.42665         0.001921     -0.005194     -0.001046
      4.03522      1.89649      2.34779         0.008772     -0.005698     -0.014565
      3.78971      5.65485      2.39353         0.010510      0.005464     -0.007543
      3.79996      9.43279      2.38984        -0.003574     -0.001457     -0.003396
      7.73368      1.89362      2.39708        -0.005119      0.002091     -0.009041
      7.58530      5.65100      2.39081        -0.005004     -0.001610      0.014435
      7.57805      9.44678      2.38653         0.006404     -0.009515     -0.001789
     11.27739      0.04013      9.31488         0.007572      0.015956      0.004670
     11.29577      3.59785      0.06736         0.000893      0.001517     -0.005905
     -0.01202      7.46644     -0.01287        -0.005098     -0.014276      0.001025
      3.77664     -0.00015     -0.00640         0.008720     -0.003572     -0.004294
      3.76836      3.77667      9.55899         0.000867     -0.003063      0.015183
      3.78930      7.55160      0.00341        -0.012081     -0.006280      0.010924
      7.53102      0.00774      0.00271        -0.008140     -0.003112     -0.003516
      7.55882      3.77273     -0.00989         0.015282     -0.006619      0.005575
      7.55444      7.55169      0.00939        -0.012922      0.002607      0.003468
      1.95907     11.26459      7.17782        -0.010375      0.007001      0.001072
      1.83484      3.87757      7.25365        -0.012624      0.005007      0.007091
      1.90010      7.56389      7.21312        -0.003404      0.005566     -0.014204
      5.65978      0.00937      7.14227        -0.000661     -0.007574      0.005795
      5.64940      3.79976      7.18876         0.007292      0.015197      0.008001
      5.67814      7.55453      7.17830         0.011174     -0.008780      0.006613
      9.34331      0.06211      7.10389         0.007629      0.001137      0.001487
      9.43825      3.77947      7.17787        -0.001737      0.015544     -0.005566
      9.43007      7.56932      7.16480        -0.011736     -0.009594      0.004929
      1.86885      1.94531      5.03967        -0.003984     -0.005200     -0.002242
      1.90766      5.69170      4.77727        -0.007987      0.003570     -0.010402
      1.90815      9.44533      4.78333         0.000636      0.000395      0.004551
      5.77381      1.91837      4.79116         0.005956      0.000329      0.004918
      5.68448      5.67362      4.76812         0.003035     -0.004779      0.004592
      5.67891      9.43691      4.77274         0.003951     -0.001388      0.001252
      9.63706      1.92530      4.70676        -0.004204      0.012880     -0.002129
      9.46934      5.66126      4.78638        -0.006145     -0.008785      0.002089
      9.45609      9.45862      4.79812        -0.015749     -0.005312      0.001440
     11.28955      1.79884      0.09923        -0.002936     -0.013657      0.005766
     -0.00730      5.70924      0.36001        -0.005689      0.002116     -0.008431
     -0.00970      9.65254      0.64229         0.005504      0.004835     -0.001019
      3.79209      1.88925      0.36685        -0.001396      0.003591      0.003827
      3.79188      5.67392      0.41667        -0.013450     -0.006040      0.000205
      3.82371      9.44323      0.41737        -0.003203     -0.008529      0.001829
      7.59833      1.89141      0.40513         0.002386     -0.002608      0.001806
      7.56540      5.67469      0.41033        -0.002969     -0.010117      0.003821
      7.53162      9.44347      0.41165        -0.006771     -0.003298     -0.001055
      0.51398      0.53737      2.29947        -0.005610     -0.008574      0.008536
      0.06348      3.78539      1.90319         0.002186     -0.010824      0.000897
      0.01409      7.49649      2.00306         0.003371      0.003765     -0.007158
      3.74614      0.02290      1.96639        -0.001451     -0.004968     -0.007834
      3.73231      3.76003      1.97578         0.000933     -0.004092      0.004704
      3.76534      7.55958      1.98831        -0.002970      0.000186     -0.001893
      7.56414      0.00411      1.96347         0.001741      0.006902      0.002067
      7.58096      3.78128      1.97986         0.004664     -0.009654     -0.008220
      7.58252      7.56099      1.98820        -0.003738      0.003444      0.002316
      0.11482      1.93271      4.65930         0.003299      0.003079      0.003523
      0.02260      5.62601      4.37558         0.002712     -0.002210     -0.006901
      0.02076      9.43198      4.41009        -0.003133      0.000695      0.000241
      3.56488      1.91300      4.12468         0.001115      0.009386     -0.002533
      3.78994      5.69505      4.36723        -0.003239      0.006005     -0.001280
      3.78791      9.40423      4.36017         0.008103      0.004153      0.000466
      7.52504      1.91590      4.42527         0.015999      0.001864     -0.001420
      7.55877      5.65761      4.36723         0.007152      0.009408     -0.001250
      7.55892      9.43887      4.36175        -0.008444      0.002820     -0.003536
      1.35840      1.38122      2.44723         0.013833      0.004029      0.011780
      1.90776      5.66241      2.81388         0.007356     -0.003800      0.007895
      1.88648      9.48604      2.81118         0.005478     -0.000505      0.000935
      5.73617      1.89335      2.78131        -0.005243     -0.001505      0.001652
      5.67187      5.65515      2.79068         0.002479     -0.007425     -0.006405
      5.67252      9.46657      2.79021        -0.007650     -0.000562      0.000549
      9.44098      1.84261      2.87225         0.007500      0.001168      0.003919
      9.45386      5.64382      2.80002        -0.001287      0.005120     -0.007642
      9.47189      9.50699      2.80051         0.002982     -0.006475      0.000133
      1.94923     -0.00674      5.23003         0.009095     -0.006333     -0.002923
      1.95151      3.83134      5.26654         0.011095      0.002067     -0.007342
      1.89526      7.55920      5.21209        -0.003015     -0.005160      0.009208
      5.60571      0.01635      5.17106         0.003685      0.011668     -0.011028
      5.60048      3.78428      5.18208         0.005375     -0.010637      0.000128
      5.67490      7.55572      5.19155        -0.008005     -0.001411      0.000694
      9.43931      0.02301      5.16573         0.006191      0.003616      0.005806
      9.43814      3.78728      5.19436         0.005310     -0.000997     -0.001790
      9.45427      7.55506      5.18284        -0.002120      0.013456     -0.002870
      1.95083      1.90235      6.86839         0.006451     -0.002458      0.005635
      1.88446      5.70847      6.81246        -0.006745      0.001303     -0.001912
      1.92465      9.42603      6.78290        -0.004223     -0.011705     -0.009998
      5.64403      1.90384      6.74537         0.006210      0.009245     -0.003838
      5.68936      5.67092      6.75815        -0.012024      0.009365     -0.000772
      5.68388      9.43981      6.74998        -0.001202      0.002670     -0.003654
      9.43067      1.90125      6.79897         0.005707     -0.003059     -0.011119
      9.44012      5.68165      6.76090         0.006712      0.004124      0.011960
      9.40389      9.44249      6.73973        -0.000796      0.008126     -0.001974
      1.90996     -0.04241      9.12980        -0.005849      0.002215     -0.008799
      1.88004      3.79328      9.18970         0.008919     -0.004499      0.001157
      1.89173      7.62471      9.18671        -0.017289     -0.001950     -0.011771
      5.66656      0.01939      9.14427         0.003903     -0.004992     -0.007663
      5.66855      3.77897      9.17381        -0.002548      0.002557     -0.006050
      5.67421      7.56062      9.16219        -0.017632     -0.001741      0.015256
      9.39206     11.27873      9.09144         0.010195     -0.005978      0.000821
      9.43427      3.79560      9.16120         0.000883     -0.000270      0.005753
      9.44447      7.62773      9.17415        -0.005223     -0.004201      0.002706
      0.00074     11.26920      7.48955         0.002787      0.006487     -0.009289
     -0.00115      3.79791      7.55598         0.022146     -0.000202      0.004479
      0.00235      7.57706      7.61228         0.009603      0.007397      0.001955
      3.79867     11.29826      7.57460        -0.002660      0.009936      0.003161
      3.78257      3.82390      7.61577        -0.000642     -0.003600      0.006763
      3.78848      7.54142      7.60558         0.000477      0.007627      0.002629
      7.51599      0.02186      7.54330         0.000570      0.001618     -0.001933
      7.54130      3.78183      7.59429        -0.011799      0.006825      0.004913
      7.55876      7.54191      7.59806        -0.012208      0.002958     -0.000349
 -----------------------------------------------------------------------------------
    total drift:                               -0.071970     -0.101257     -0.107366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28337851 eV

  energy  without entropy=    -1176.28337851  energy(sigma->0) =    -1176.28337851
 
 d Force = 0.2677368E-03[ 0.202E-03, 0.333E-03]  d Energy = 0.2445083E-03 0.232E-04
 d Force = 0.2448758E+00[ 0.244E+00, 0.246E+00]  d Ewald  = 0.2448742E+00 0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7933: real time    2.8139


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000245  1 .order   -0.000268   -0.000333   -0.000202
  (g-gl).g = 0.484E-03      g.g   = 0.458E-03  gl.gl    = 0.101E-02
 g(Force)  = 0.458E-03   g(Stress)= 0.000E+00 ortho     = 0.410E-04
 gamma     =   0.47953
 trial     =   0.69846
 opt step  =   1.77596  (harmonic =   1.77596) maximal distance =0.00179634
 next E    = -1176.283558   (d E  =  -0.00042)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0501
    FEWALD:  cpu time    0.0152: real time    0.0155

 real space projection operators:
  total allocation   :      26262.73 KBytes
  max/ min on nodes  :       2202.36       2179.89

    ORTHCH:  cpu time    0.3261: real time    0.3289
     LOOP+:  cpu time  371.8977: real time  379.7082


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3188
    SETDIJ:  cpu time    2.4525: real time    2.4538
     EDDAV:  cpu time   59.0806: real time   59.7921
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1209: real time    0.1219
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9750: real time   62.6893

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2604389E-02  (-0.1184851E-01)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9829779 magnetization       0.0002524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.12586052
  -Hartree energ DENC   =    -26076.90671803
  -exchange      EXHF   =      2658.01035835
  -V(xc)+E(xc)   XCENC  =      3214.40997942
  PAW double counting   =    104464.08166685  -103503.67712532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89019999
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28077636 eV

  energy without entropy =    -1176.28077636  energy(sigma->0) =    -1176.28077636
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3217
    SETDIJ:  cpu time    2.4341: real time    2.4540
     EDDAV:  cpu time   61.0679: real time   61.5329
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1168: real time    0.1168
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.9375: real time   64.4279

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.2482893E-02  (-0.1333211E-02)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9828267 magnetization       0.0002438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.12586052
  -Hartree energ DENC   =    -26076.92357442
  -exchange      EXHF   =      2658.01722065
  -V(xc)+E(xc)   XCENC  =      3214.41145024
  PAW double counting   =    104464.57419607  -103504.17149626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88231790
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28325925 eV

  energy without entropy =    -1176.28325925  energy(sigma->0) =    -1176.28325925
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3184
    SETDIJ:  cpu time    2.5021: real time    2.5045
     EDDAV:  cpu time   59.9396: real time   60.7527
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1231
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.8841: real time   63.7011

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1946802E-03  (-0.1313562E-03)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9826190 magnetization       0.0002409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.12586052
  -Hartree energ DENC   =    -26076.93124735
  -exchange      EXHF   =      2658.01871730
  -V(xc)+E(xc)   XCENC  =      3214.41270292
  PAW double counting   =    104464.81587444  -103504.41461499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87614862
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28345393 eV

  energy without entropy =    -1176.28345393  energy(sigma->0) =    -1176.28345393
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3226
    SETDIJ:  cpu time    2.4605: real time    2.4643
     EDDAV:  cpu time   59.0608: real time   59.7629
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.8425: real time   62.5507

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.5581402E-05  (-0.6912437E-05)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9826190 magnetization       0.0002409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.12586052
  -Hartree energ DENC   =    -26076.93240870
  -exchange      EXHF   =      2658.01698550
  -V(xc)+E(xc)   XCENC  =      3214.41301357
  PAW double counting   =    104464.98132251  -103504.57885271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87477087
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28344835 eV

  energy without entropy =    -1176.28344835  energy(sigma->0) =    -1176.28344835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0862       2 -72.0706       3 -72.0805       4 -72.4809       5 -72.5201
       6 -72.1025       7 -72.4348       8 -72.4819       9 -72.0333      10 -72.0391
      11 -72.4214      12 -72.4919      13 -72.4312      14 -72.5001      15 -72.4547
      16 -72.4066      17 -72.4516      18 -72.4657      19 -72.3575      20 -72.4719
      21 -72.4698      22 -72.4638      23 -72.5172      24 -72.3657      25 -72.3694
      26 -72.4638      27 -72.0194      28 -72.4524      29 -72.4980      30 -72.4108
      31 -72.4497      32 -72.5021      33 -72.0516      34 -72.3979      35 -72.4309
      36 -63.8560      37 -64.0950      38 -64.1384      39 -64.1416      40 -64.1624
      41 -64.1798      42 -64.0829      43 -64.1075      44 -64.1064      45 -68.9204
      46 -63.8928      47 -64.6593      48 -64.2033      49 -64.1504      50 -64.1746
      51 -64.1402      52 -64.0968      53 -64.1153      54 -63.8682      55 -64.0772
      56 -64.1433      57 -64.1420      58 -64.1145      59 -64.1890      60 -64.1240
      61 -64.0998      62 -64.1675      63 -68.9196      64 -64.1303      65 -64.1954
      66 -64.6795      67 -64.1227      68 -64.1848      69 -63.9033      70 -64.0905
      71 -64.1503      72 -64.2012      73 -64.1411      74 -64.1388      75 -64.1782
      76 -64.1462      77 -64.1553      78 -64.1228      79 -64.0235      80 -64.0722
      81 -64.4219      82 -64.2459      83 -64.3189      84 -64.2003      85 -64.1582
      86 -64.1891      87 -63.9749      88 -64.0512      89 -64.0976      90 -64.1936
      91 -64.1074      92 -64.1782      93 -64.1245      94 -64.0872      95 -64.1524
      96 -64.1549      97 -64.0195      98 -64.1383      99 -64.4317     100 -63.9808
     101 -64.1969     102 -64.3177     103 -64.0918     104 -64.1851     105 -64.2530
     106 -64.0550     107 -64.1671
 
 
 
 E-fermi :   2.3964     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3963559614

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4921      1.00000
      2     -58.4801      1.00000
      3     -58.4683      1.00000
      4     -58.4668      1.00000
      5     -58.4613      1.00000
      6     -58.4577      1.00000
      7     -58.4446      1.00000
      8     -58.4444      1.00000
      9     -58.4434      1.00000
     10     -58.4391      1.00000
     11     -58.4364      1.00000
     12     -58.4289      1.00000
     13     -58.4285      1.00000
     14     -58.4137      1.00000
     15     -58.4125      1.00000
     16     -58.4112      1.00000
     17     -58.4080      1.00000
     18     -58.3999      1.00000
     19     -58.3954      1.00000
     20     -58.3935      1.00000
     21     -58.3922      1.00000
     22     -58.3913      1.00000
     23     -58.3653      1.00000
     24     -58.3580      1.00000
     25     -58.3418      1.00000
     26     -58.3339      1.00000
     27     -58.3231      1.00000
     28     -58.1299      1.00000
     29     -58.1215      1.00000
     30     -58.1010      1.00000
     31     -58.0866      1.00000
     32     -58.0705      1.00000
     33     -58.0592      1.00000
     34     -58.0356      1.00000
     35     -58.0213      1.00000
     36     -33.3146      1.00000
     37     -33.2909      1.00000
     38     -33.2792      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2335      1.00000
     43     -33.2294      1.00000
     44     -33.2104      1.00000
     45     -33.2093      1.00000
     46     -33.2046      1.00000
     47     -33.2038      1.00000
     48     -33.1990      1.00000
     49     -33.1915      1.00000
     50     -33.1845      1.00000
     51     -33.1701      1.00000
     52     -33.1641      1.00000
     53     -33.1606      1.00000
     54     -33.1496      1.00000
     55     -33.1393      1.00000
     56     -33.1323      1.00000
     57     -33.1227      1.00000
     58     -33.1188      1.00000
     59     -33.1173      1.00000
     60     -33.1125      1.00000
     61     -33.1077      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0868      1.00000
     66     -33.0834      1.00000
     67     -33.0729      1.00000
     68     -33.0697      1.00000
     69     -33.0680      1.00000
     70     -33.0651      1.00000
     71     -33.0641      1.00000
     72     -33.0530      1.00000
     73     -33.0509      1.00000
     74     -33.0492      1.00000
     75     -33.0447      1.00000
     76     -33.0392      1.00000
     77     -33.0364      1.00000
     78     -33.0329      1.00000
     79     -33.0291      1.00000
     80     -33.0272      1.00000
     81     -33.0230      1.00000
     82     -33.0222      1.00000
     83     -33.0145      1.00000
     84     -33.0105      1.00000
     85     -33.0072      1.00000
     86     -32.9993      1.00000
     87     -32.9972      1.00000
     88     -32.9925      1.00000
     89     -32.9914      1.00000
     90     -32.9865      1.00000
     91     -32.9782      1.00000
     92     -32.9708      1.00000
     93     -32.9659      1.00000
     94     -32.9592      1.00000
     95     -32.9577      1.00000
     96     -32.9477      1.00000
     97     -32.9464      1.00000
     98     -32.9437      1.00000
     99     -32.9423      1.00000
    100     -32.9346      1.00000
    101     -32.9294      1.00000
    102     -32.9226      1.00000
    103     -32.9177      1.00000
    104     -32.9149      1.00000
    105     -32.9133      1.00000
    106     -32.9045      1.00000
    107     -32.9030      1.00000
    108     -32.8976      1.00000
    109     -32.8881      1.00000
    110     -32.8868      1.00000
    111     -32.8844      1.00000
    112     -32.8805      1.00000
    113     -32.8779      1.00000
    114     -32.8707      1.00000
    115     -32.8617      1.00000
    116     -32.8578      1.00000
    117     -32.8553      1.00000
    118     -32.8485      1.00000
    119     -32.8425      1.00000
    120     -32.8158      1.00000
    121     -32.7922      1.00000
    122     -32.7731      1.00000
    123     -32.7687      1.00000
    124     -32.7646      1.00000
    125     -32.7184      1.00000
    126     -32.7111      1.00000
    127     -32.7028      1.00000
    128     -32.6936      1.00000
    129     -32.6893      1.00000
    130     -32.6858      1.00000
    131     -32.6773      1.00000
    132     -32.6746      1.00000
    133     -32.6706      1.00000
    134     -32.6626      1.00000
    135     -32.6384      1.00000
    136     -32.6281      1.00000
    137     -32.6150      1.00000
    138     -32.5973      1.00000
    139     -32.5737      1.00000
    140     -32.5587      1.00000
    141     -26.6139      1.00000
    142     -17.1676      1.00000
    143     -16.8093      1.00000
    144     -16.7979      1.00000
    145     -16.7680      1.00000
    146     -16.7020      1.00000
    147     -16.5838      1.00000
    148     -16.5731      1.00000
    149     -16.5216      1.00000
    150     -16.4988      1.00000
    151     -16.4673      1.00000
    152     -16.4267      1.00000
    153     -16.2784      1.00000
    154     -16.2362      1.00000
    155     -16.2199      1.00000
    156     -16.1223      1.00000
    157     -16.0989      1.00000
    158     -16.0509      1.00000
    159     -15.9793      1.00000
    160     -15.9699      1.00000
    161     -15.9618      1.00000
    162     -15.9532      1.00000
    163     -15.9518      1.00000
    164     -15.9455      1.00000
    165     -15.9095      1.00000
    166     -15.9059      1.00000
    167     -15.8973      1.00000
    168     -15.8841      1.00000
    169     -15.8727      1.00000
    170     -15.8647      1.00000
    171     -15.8562      1.00000
    172     -15.8472      1.00000
    173     -15.8405      1.00000
    174     -15.8303      1.00000
    175     -15.8101      1.00000
    176     -15.8048      1.00000
    177     -15.7791      1.00000
    178     -15.7510      1.00000
    179     -15.6972      1.00000
    180     -15.6673      1.00000
    181     -15.6603      1.00000
    182     -15.6473      1.00000
    183     -15.6397      1.00000
    184     -15.6321      1.00000
    185     -15.6279      1.00000
    186     -15.6050      1.00000
    187     -15.5779      1.00000
    188     -15.5622      1.00000
    189     -15.5552      1.00000
    190     -15.5436      1.00000
    191     -15.5308      1.00000
    192     -15.5268      1.00000
    193     -15.5159      1.00000
    194     -15.4982      1.00000
    195     -15.4836      1.00000
    196     -15.4758      1.00000
    197     -15.4648      1.00000
    198     -15.4570      1.00000
    199     -15.4455      1.00000
    200     -15.4369      1.00000
    201     -15.4280      1.00000
    202     -15.4112      1.00000
    203     -15.4003      1.00000
    204     -15.3707      1.00000
    205     -15.3459      1.00000
    206     -15.3319      1.00000
    207     -15.3007      1.00000
    208     -15.1693      1.00000
    209     -15.1048      1.00000
    210     -15.0735      1.00000
    211     -15.0472      1.00000
    212     -13.2735      1.00000
    213      -6.4806      1.00000
    214      -6.1067      1.00000
    215      -4.3230      1.00000
    216      -3.0486      1.00000
    217      -3.0164      1.00000
    218      -3.0141      1.00000
    219      -2.9839      1.00000
    220      -2.9787      1.00000
    221      -2.9679      1.00000
    222      -2.9660      1.00000
    223      -2.9562      1.00000
    224      -2.9226      1.00000
    225      -2.9031      1.00000
    226      -2.8994      1.00000
    227      -2.8859      1.00000
    228      -2.8482      1.00000
    229      -2.8456      1.00000
    230      -2.8403      1.00000
    231      -2.8003      1.00000
    232      -2.7697      1.00000
    233      -2.7470      1.00000
    234      -2.7308      1.00000
    235      -2.6399      1.00000
    236      -2.5135      1.00000
    237      -2.4998      1.00000
    238      -2.4307      1.00000
    239      -2.3741      1.00000
    240      -2.3699      1.00000
    241      -2.3247      1.00000
    242      -2.3183      1.00000
    243      -2.2632      1.00000
    244      -2.1698      1.00000
    245      -2.1481      1.00000
    246      -2.1331      1.00000
    247      -2.0918      1.00000
    248      -1.9842      1.00000
    249      -1.9800      1.00000
    250      -1.9770      1.00000
    251      -1.9332      1.00000
    252      -1.9293      1.00000
    253      -1.9208      1.00000
    254      -1.9121      1.00000
    255      -1.9072      1.00000
    256      -1.9021      1.00000
    257      -1.8875      1.00000
    258      -1.8817      1.00000
    259      -1.8646      1.00000
    260      -1.8565      1.00000
    261      -1.8307      1.00000
    262      -1.8110      1.00000
    263      -1.7804      1.00000
    264      -1.7764      1.00000
    265      -1.7609      1.00000
    266      -1.7418      1.00000
    267      -1.7189      1.00000
    268      -1.7096      1.00000
    269      -1.7014      1.00000
    270      -1.6631      1.00000
    271      -1.6515      1.00000
    272      -1.6404      1.00000
    273      -1.6398      1.00000
    274      -1.6090      1.00000
    275      -1.5946      1.00000
    276      -1.5756      1.00000
    277      -1.5630      1.00000
    278      -1.4597      1.00000
    279      -1.4389      1.00000
    280      -1.4229      1.00000
    281      -1.4127      1.00000
    282      -1.3617      1.00000
    283      -1.3535      1.00000
    284      -1.3194      1.00000
    285      -1.2968      1.00000
    286      -1.2913      1.00000
    287      -1.2621      1.00000
    288      -1.2569      1.00000
    289      -1.2325      1.00000
    290      -1.2244      1.00000
    291      -1.2178      1.00000
    292      -1.2113      1.00000
    293      -1.1841      1.00000
    294      -1.1742      1.00000
    295      -1.1569      1.00000
    296      -1.1486      1.00000
    297      -1.1292      1.00000
    298      -1.1234      1.00000
    299      -1.1082      1.00000
    300      -1.1000      1.00000
    301      -1.0829      1.00000
    302      -1.0780      1.00000
    303      -1.0626      1.00000
    304      -1.0542      1.00000
    305      -1.0373      1.00000
    306      -1.0232      1.00000
    307      -1.0163      1.00000
    308      -0.9932      1.00000
    309      -0.9721      1.00000
    310      -0.9556      1.00000
    311      -0.9518      1.00000
    312      -0.9481      1.00000
    313      -0.9474      1.00000
    314      -0.9120      1.00000
    315      -0.9071      1.00000
    316      -0.8991      1.00000
    317      -0.8399      1.00000
    318      -0.8178      1.00000
    319      -0.7977      1.00000
    320      -0.7555      1.00000
    321      -0.7126      1.00000
    322      -0.7112      1.00000
    323      -0.6314      1.00000
    324      -0.5960      1.00000
    325      -0.5473      1.00000
    326      -0.5314      1.00000
    327      -0.4903      1.00000
    328      -0.3449      1.00000
    329      -0.2883      1.00000
    330      -0.2349      1.00000
    331      -0.2191      1.00000
    332      -0.2052      1.00000
    333      -0.1668      1.00000
    334      -0.1364      1.00000
    335      -0.1245      1.00000
    336      -0.1032      1.00000
    337      -0.1014      1.00000
    338      -0.0842      1.00000
    339      -0.0681      1.00000
    340      -0.0469      1.00000
    341      -0.0399      1.00000
    342      -0.0330      1.00000
    343      -0.0262      1.00000
    344      -0.0153      1.00000
    345       0.0602      1.00000
    346       0.0731      1.00000
    347       0.1168      1.00000
    348       0.1392      1.00000
    349       0.1687      1.00000
    350       0.2883      1.00000
    351       0.3346      1.00000
    352       0.3561      1.00000
    353       0.3788      1.00000
    354       0.4015      1.00000
    355       0.4115      1.00000
    356       0.4480      1.00000
    357       0.4601      1.00000
    358       0.4863      1.00000
    359       0.4927      1.00000
    360       0.5387      1.00000
    361       0.5502      1.00000
    362       0.5609      1.00000
    363       0.5944      1.00000
    364       0.6283      1.00000
    365       0.6539      1.00000
    366       0.6629      1.00000
    367       0.6876      1.00000
    368       0.7165      1.00000
    369       0.7253      1.00000
    370       0.7498      1.00000
    371       0.7788      1.00000
    372       0.8013      1.00000
    373       0.8315      1.00000
    374       0.8419      1.00000
    375       0.9291      1.00000
    376       0.9344      1.00000
    377       1.0029      1.00000
    378       1.0330      1.00000
    379       1.0656      1.00000
    380       1.0761      1.00000
    381       1.0881      1.00000
    382       1.1349      1.00000
    383       1.1623      1.00000
    384       1.1840      1.00000
    385       1.1935      1.00000
    386       1.2207      1.00000
    387       1.2454      1.00000
    388       1.2651      1.00000
    389       1.2960      1.00000
    390       1.2977      1.00000
    391       1.3105      1.00000
    392       1.3253      1.00000
    393       1.3645      1.00000
    394       1.3694      1.00000
    395       1.3720      1.00000
    396       1.3906      1.00000
    397       1.3958      1.00000
    398       1.4009      1.00000
    399       1.4162      1.00000
    400       1.4246      1.00000
    401       1.4378      1.00000
    402       1.4439      1.00000
    403       1.4523      1.00000
    404       1.4859      1.00000
    405       1.5096      1.00000
    406       1.5456      1.00000
    407       1.5598      1.00000
    408       1.5918      1.00000
    409       1.6214      1.00000
    410       1.6465      1.00000
    411       1.6625      1.00000
    412       1.6817      1.00000
    413       1.7802      1.00000
    414       1.8625      1.00000
    415       1.9063      1.00000
    416       1.9406      1.00000
    417       1.9608      1.00000
    418       1.9761      1.00000
    419       1.9845      1.00000
    420       1.9895      1.00000
    421       2.0074      1.00000
    422       2.0273      1.00000
    423       2.0859      1.00000
    424       2.1335      1.00000
    425       2.1400      1.00000
    426       2.1584      1.00000
    427       5.0324      0.00000
    428       6.0207      0.00000
    429       6.3601      0.00000
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    431       6.7501      0.00000
    432       6.8924      0.00000
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    440       7.0584      0.00000
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    466       7.4251      0.00000
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    468       7.4419      0.00000
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    472       7.5081      0.00000
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    500       7.9934      0.00000
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    526       8.7337      0.00000
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    566      10.1982      0.00000
    567      10.2135      0.00000
    568      10.2273      0.00000
 Fermi energy:         2.3963559614

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4921      1.00000
      2     -58.4801      1.00000
      3     -58.4684      1.00000
      4     -58.4668      1.00000
      5     -58.4612      1.00000
      6     -58.4577      1.00000
      7     -58.4446      1.00000
      8     -58.4443      1.00000
      9     -58.4434      1.00000
     10     -58.4391      1.00000
     11     -58.4363      1.00000
     12     -58.4289      1.00000
     13     -58.4285      1.00000
     14     -58.4137      1.00000
     15     -58.4125      1.00000
     16     -58.4113      1.00000
     17     -58.4080      1.00000
     18     -58.4004      1.00000
     19     -58.3952      1.00000
     20     -58.3935      1.00000
     21     -58.3920      1.00000
     22     -58.3912      1.00000
     23     -58.3653      1.00000
     24     -58.3580      1.00000
     25     -58.3417      1.00000
     26     -58.3340      1.00000
     27     -58.3231      1.00000
     28     -58.1307      1.00000
     29     -58.1207      1.00000
     30     -58.1024      1.00000
     31     -58.0852      1.00000
     32     -58.0718      1.00000
     33     -58.0579      1.00000
     34     -58.0334      1.00000
     35     -58.0236      1.00000
     36     -33.3146      1.00000
     37     -33.2909      1.00000
     38     -33.2792      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2335      1.00000
     43     -33.2294      1.00000
     44     -33.2105      1.00000
     45     -33.2093      1.00000
     46     -33.2046      1.00000
     47     -33.2038      1.00000
     48     -33.1990      1.00000
     49     -33.1915      1.00000
     50     -33.1845      1.00000
     51     -33.1701      1.00000
     52     -33.1642      1.00000
     53     -33.1606      1.00000
     54     -33.1496      1.00000
     55     -33.1393      1.00000
     56     -33.1323      1.00000
     57     -33.1227      1.00000
     58     -33.1188      1.00000
     59     -33.1173      1.00000
     60     -33.1125      1.00000
     61     -33.1078      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0868      1.00000
     66     -33.0835      1.00000
     67     -33.0730      1.00000
     68     -33.0697      1.00000
     69     -33.0680      1.00000
     70     -33.0651      1.00000
     71     -33.0641      1.00000
     72     -33.0531      1.00000
     73     -33.0510      1.00000
     74     -33.0492      1.00000
     75     -33.0447      1.00000
     76     -33.0392      1.00000
     77     -33.0364      1.00000
     78     -33.0329      1.00000
     79     -33.0291      1.00000
     80     -33.0272      1.00000
     81     -33.0230      1.00000
     82     -33.0222      1.00000
     83     -33.0145      1.00000
     84     -33.0105      1.00000
     85     -33.0072      1.00000
     86     -32.9993      1.00000
     87     -32.9972      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9865      1.00000
     91     -32.9782      1.00000
     92     -32.9708      1.00000
     93     -32.9659      1.00000
     94     -32.9592      1.00000
     95     -32.9577      1.00000
     96     -32.9477      1.00000
     97     -32.9464      1.00000
     98     -32.9437      1.00000
     99     -32.9423      1.00000
    100     -32.9346      1.00000
    101     -32.9294      1.00000
    102     -32.9226      1.00000
    103     -32.9178      1.00000
    104     -32.9148      1.00000
    105     -32.9133      1.00000
    106     -32.9046      1.00000
    107     -32.9029      1.00000
    108     -32.8975      1.00000
    109     -32.8882      1.00000
    110     -32.8869      1.00000
    111     -32.8844      1.00000
    112     -32.8803      1.00000
    113     -32.8779      1.00000
    114     -32.8714      1.00000
    115     -32.8611      1.00000
    116     -32.8577      1.00000
    117     -32.8553      1.00000
    118     -32.8485      1.00000
    119     -32.8425      1.00000
    120     -32.8158      1.00000
    121     -32.7927      1.00000
    122     -32.7731      1.00000
    123     -32.7684      1.00000
    124     -32.7646      1.00000
    125     -32.7180      1.00000
    126     -32.7115      1.00000
    127     -32.7034      1.00000
    128     -32.6938      1.00000
    129     -32.6888      1.00000
    130     -32.6860      1.00000
    131     -32.6772      1.00000
    132     -32.6747      1.00000
    133     -32.6702      1.00000
    134     -32.6624      1.00000
    135     -32.6370      1.00000
    136     -32.6294      1.00000
    137     -32.6144      1.00000
    138     -32.5980      1.00000
    139     -32.5728      1.00000
    140     -32.5597      1.00000
    141     -26.6134      1.00000
    142     -17.1676      1.00000
    143     -16.8093      1.00000
    144     -16.7978      1.00000
    145     -16.7680      1.00000
    146     -16.7020      1.00000
    147     -16.5837      1.00000
    148     -16.5732      1.00000
    149     -16.5216      1.00000
    150     -16.4989      1.00000
    151     -16.4674      1.00000
    152     -16.4265      1.00000
    153     -16.2783      1.00000
    154     -16.2362      1.00000
    155     -16.2199      1.00000
    156     -16.1223      1.00000
    157     -16.0989      1.00000
    158     -16.0510      1.00000
    159     -15.9791      1.00000
    160     -15.9700      1.00000
    161     -15.9618      1.00000
    162     -15.9531      1.00000
    163     -15.9518      1.00000
    164     -15.9455      1.00000
    165     -15.9095      1.00000
    166     -15.9059      1.00000
    167     -15.8973      1.00000
    168     -15.8838      1.00000
    169     -15.8728      1.00000
    170     -15.8648      1.00000
    171     -15.8563      1.00000
    172     -15.8473      1.00000
    173     -15.8404      1.00000
    174     -15.8303      1.00000
    175     -15.8103      1.00000
    176     -15.8045      1.00000
    177     -15.7790      1.00000
    178     -15.7510      1.00000
    179     -15.6974      1.00000
    180     -15.6673      1.00000
    181     -15.6602      1.00000
    182     -15.6471      1.00000
    183     -15.6397      1.00000
    184     -15.6320      1.00000
    185     -15.6281      1.00000
    186     -15.6050      1.00000
    187     -15.5780      1.00000
    188     -15.5618      1.00000
    189     -15.5551      1.00000
    190     -15.5440      1.00000
    191     -15.5307      1.00000
    192     -15.5270      1.00000
    193     -15.5158      1.00000
    194     -15.4980      1.00000
    195     -15.4836      1.00000
    196     -15.4757      1.00000
    197     -15.4648      1.00000
    198     -15.4569      1.00000
    199     -15.4455      1.00000
    200     -15.4368      1.00000
    201     -15.4280      1.00000
    202     -15.4117      1.00000
    203     -15.4004      1.00000
    204     -15.3706      1.00000
    205     -15.3459      1.00000
    206     -15.3320      1.00000
    207     -15.3007      1.00000
    208     -15.1709      1.00000
    209     -15.1074      1.00000
    210     -15.0732      1.00000
    211     -15.0438      1.00000
    212     -13.2728      1.00000
    213      -6.4882      1.00000
    214      -6.1087      1.00000
    215      -4.3103      1.00000
    216      -3.0487      1.00000
    217      -3.0164      1.00000
    218      -3.0142      1.00000
    219      -2.9840      1.00000
    220      -2.9788      1.00000
    221      -2.9677      1.00000
    222      -2.9661      1.00000
    223      -2.9561      1.00000
    224      -2.9227      1.00000
    225      -2.9030      1.00000
    226      -2.8995      1.00000
    227      -2.8858      1.00000
    228      -2.8484      1.00000
    229      -2.8454      1.00000
    230      -2.8403      1.00000
    231      -2.8003      1.00000
    232      -2.7696      1.00000
    233      -2.7473      1.00000
    234      -2.7306      1.00000
    235      -2.6399      1.00000
    236      -2.5144      1.00000
    237      -2.4992      1.00000
    238      -2.4308      1.00000
    239      -2.3741      1.00000
    240      -2.3696      1.00000
    241      -2.3244      1.00000
    242      -2.3184      1.00000
    243      -2.2628      1.00000
    244      -2.1702      1.00000
    245      -2.1481      1.00000
    246      -2.1323      1.00000
    247      -2.0922      1.00000
    248      -1.9839      1.00000
    249      -1.9789      1.00000
    250      -1.9778      1.00000
    251      -1.9331      1.00000
    252      -1.9292      1.00000
    253      -1.9211      1.00000
    254      -1.9118      1.00000
    255      -1.9065      1.00000
    256      -1.9022      1.00000
    257      -1.8875      1.00000
    258      -1.8818      1.00000
    259      -1.8645      1.00000
    260      -1.8564      1.00000
    261      -1.8307      1.00000
    262      -1.8108      1.00000
    263      -1.7807      1.00000
    264      -1.7761      1.00000
    265      -1.7609      1.00000
    266      -1.7417      1.00000
    267      -1.7189      1.00000
    268      -1.7097      1.00000
    269      -1.7016      1.00000
    270      -1.6635      1.00000
    271      -1.6514      1.00000
    272      -1.6409      1.00000
    273      -1.6386      1.00000
    274      -1.6091      1.00000
    275      -1.5945      1.00000
    276      -1.5753      1.00000
    277      -1.5638      1.00000
    278      -1.4603      1.00000
    279      -1.4384      1.00000
    280      -1.4234      1.00000
    281      -1.4123      1.00000
    282      -1.3614      1.00000
    283      -1.3539      1.00000
    284      -1.3194      1.00000
    285      -1.2968      1.00000
    286      -1.2912      1.00000
    287      -1.2620      1.00000
    288      -1.2570      1.00000
    289      -1.2322      1.00000
    290      -1.2248      1.00000
    291      -1.2175      1.00000
    292      -1.2116      1.00000
    293      -1.1841      1.00000
    294      -1.1741      1.00000
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    296      -1.1489      1.00000
    297      -1.1286      1.00000
    298      -1.1241      1.00000
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    300      -1.1003      1.00000
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    304      -1.0546      1.00000
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    315      -0.9080      1.00000
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    448       7.1526      0.00000
    449       7.1552      0.00000
    450       7.1756      0.00000
    451       7.1886      0.00000
    452       7.1991      0.00000
    453       7.2086      0.00000
    454       7.2265      0.00000
    455       7.2622      0.00000
    456       7.2669      0.00000
    457       7.2731      0.00000
    458       7.2760      0.00000
    459       7.2902      0.00000
    460       7.3064      0.00000
    461       7.3242      0.00000
    462       7.3532      0.00000
    463       7.3611      0.00000
    464       7.3886      0.00000
    465       7.3986      0.00000
    466       7.4251      0.00000
    467       7.4322      0.00000
    468       7.4418      0.00000
    469       7.4656      0.00000
    470       7.4711      0.00000
    471       7.4878      0.00000
    472       7.5086      0.00000
    473       7.5121      0.00000
    474       7.5400      0.00000
    475       7.5552      0.00000
    476       7.5623      0.00000
    477       7.5756      0.00000
    478       7.5959      0.00000
    479       7.6050      0.00000
    480       7.6099      0.00000
    481       7.6220      0.00000
    482       7.6276      0.00000
    483       7.6654      0.00000
    484       7.6747      0.00000
    485       7.6903      0.00000
    486       7.7193      0.00000
    487       7.7383      0.00000
    488       7.7637      0.00000
    489       7.7798      0.00000
    490       7.8672      0.00000
    491       7.8751      0.00000
    492       7.8798      0.00000
    493       7.8855      0.00000
    494       7.9095      0.00000
    495       7.9181      0.00000
    496       7.9526      0.00000
    497       7.9632      0.00000
    498       7.9681      0.00000
    499       7.9816      0.00000
    500       7.9934      0.00000
    501       8.0170      0.00000
    502       8.0417      0.00000
    503       8.0566      0.00000
    504       8.1061      0.00000
    505       8.1699      0.00000
    506       8.2446      0.00000
    507       8.2816      0.00000
    508       8.2869      0.00000
    509       8.3016      0.00000
    510       8.3428      0.00000
    511       8.3442      0.00000
    512       8.3792      0.00000
    513       8.3832      0.00000
    514       8.3884      0.00000
    515       8.4090      0.00000
    516       8.4281      0.00000
    517       8.4604      0.00000
    518       8.4746      0.00000
    519       8.4843      0.00000
    520       8.5043      0.00000
    521       8.5755      0.00000
    522       8.5952      0.00000
    523       8.5971      0.00000
    524       8.6559      0.00000
    525       8.6604      0.00000
    526       8.7338      0.00000
    527       8.8294      0.00000
    528       8.8459      0.00000
    529       8.8791      0.00000
    530       8.9009      0.00000
    531       8.9494      0.00000
    532       8.9826      0.00000
    533       9.0097      0.00000
    534       9.0271      0.00000
    535       9.0555      0.00000
    536       9.1122      0.00000
    537       9.1544      0.00000
    538       9.1910      0.00000
    539       9.1949      0.00000
    540       9.2210      0.00000
    541       9.2330      0.00000
    542       9.2641      0.00000
    543       9.2743      0.00000
    544       9.3523      0.00000
    545       9.3633      0.00000
    546       9.4983      0.00000
    547       9.5313      0.00000
    548       9.6903      0.00000
    549       9.7124      0.00000
    550       9.7850      0.00000
    551       9.8213      0.00000
    552       9.8247      0.00000
    553       9.8525      0.00000
    554       9.8885      0.00000
    555       9.9014      0.00000
    556       9.9196      0.00000
    557       9.9376      0.00000
    558       9.9647      0.00000
    559       9.9841      0.00000
    560      10.0138      0.00000
    561      10.0636      0.00000
    562      10.0684      0.00000
    563      10.0951      0.00000
    564      10.1439      0.00000
    565      10.1601      0.00000
    566      10.1979      0.00000
    567      10.2135      0.00000
    568      10.2280      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.005  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.130   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.130   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.045   0.518  -0.294   0.009  -0.313   0.029  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.313  -0.013  -0.035  -0.007   0.007
 -0.003  -0.045   0.005   0.002   0.020   0.029   0.010   0.045   3.165  -0.068   0.077   0.586   0.180  -1.890   0.040  -0.053
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.068   4.298  -0.608  -0.049  -1.336   0.041  -2.675   0.379
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.054  -0.010   0.077  -0.608   8.543   0.053   0.520  -0.054   0.376  -5.564
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.049   0.053   3.260   0.057  -0.374   0.029  -0.037
 -0.032  -0.313   0.094   0.062  -0.003   0.453   0.301  -0.013   0.180  -1.336   0.520   0.057  10.454  -0.123   0.869  -0.359
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.890   0.041  -0.054  -0.374  -0.123   1.133  -0.026   0.037
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.040  -2.675   0.376   0.029   0.869  -0.026   1.691  -0.247
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.053   0.379  -5.564  -0.037  -0.359   0.037  -0.247   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.376   0.030  -0.037  -2.071  -0.038   0.243  -0.018   0.026
  0.027   0.197  -0.079  -0.055   0.003  -0.287  -0.208   0.008  -0.123   0.866  -0.361  -0.038  -6.930   0.086  -0.582   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.326   1.770  10.348
   10        2.235   6.315   1.675  10.225
   11        2.230   6.302   1.672  10.204
   12        2.230   6.321   1.627  10.177
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.617  10.166
   17        2.230   6.319   1.619  10.168
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.327   1.632  10.191
   21        2.234   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.328   1.772  10.352
   28        2.229   6.316   1.624  10.169
   29        2.230   6.320   1.626  10.177
   30        2.231   6.302   1.679  10.213
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.167
   35        2.231   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.107
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.348   0.000   4.967
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.344   0.000   4.963
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.299  57.820 725.951



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1216: real time    0.1233
    FORLOC:  cpu time    0.0337: real time    0.0339
    FORHF :  cpu time  115.1423: real time  118.2662
    FORNL :  cpu time    0.8537: real time    0.8647
    STRESS:  cpu time    2.4905: real time    2.6043
    FORCOR:  cpu time    0.3506: real time    0.5304
    FORHAR:  cpu time    0.0467: real time    0.0469
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21475.83999-21474.68613-14975.12057   210.63681   314.74510   303.87940
  Hartree  7279.31289  7282.31310 11515.30532    88.42682   195.17758   189.63269
  E(xc)   -3311.05219 -3311.05366 -3309.95656     0.37530     0.23326     0.21975
  Local     -85.67132   -90.38321-10769.48606  -275.59617  -501.74675  -485.74013
  n-local -1039.64928 -1039.49477 -1036.35498    -2.52246    -2.48206    -2.47072
  augment  2306.36601  2306.32685  2302.06958    -1.32005     0.29179     0.29710
  Kinetic 15836.61780 15836.39575 15789.43201   -19.28655    -4.05470    -3.68542
  Fock    -2681.61021 -2681.46292 -2681.28786    -0.65848    -1.05840    -1.04007
  -------------------------------------------------------------------------------------
  Total      -2.28305    -2.80176     3.84410     0.05522     1.10583     1.09260
  in kB      -2.97913    -3.65598     5.01613     0.07205     1.44298     1.42572
  external pressure =       -0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.412E+01   0.115E+02 -.894E+02 0.439E+01   0.905E-01 -.268E+01 -.547E+00   -.602E-02 0.324E-02 -.259E-02
   0.145E+02 -.193E+03 0.167E+02   -.147E+02 0.190E+03 -.181E+02   -.571E-01 -.209E+01 -.157E+01   -.429E-02 0.159E-01 -.647E-03
   0.192E+03 -.163E+02 -.179E+02   -.189E+03 0.165E+02 0.194E+02   0.204E+01 0.287E-01 0.154E+01   -.785E-02 0.115E-01 0.937E-02
   0.317E+02 0.531E+02 0.214E+01   -.318E+02 -.531E+02 -.213E+01   0.526E-01 -.232E-01 0.996E-01   -.580E-02 -.129E-02 0.757E-02
   0.449E+02 -.447E+02 0.610E+00   -.447E+02 0.444E+02 -.624E+00   0.330E+00 -.292E+00 0.373E-01   -.831E-03 0.193E-02 -.430E-02
   -.897E+02 0.980E+01 0.206E+01   0.905E+02 -.980E+01 -.248E+01   0.261E+01 -.428E-01 0.492E+00   -.246E-02 -.319E-02 0.838E-02
   -.180E+02 0.154E+02 0.102E+01   0.183E+02 -.156E+02 -.989E+00   0.291E+00 -.294E+00 0.369E-01   0.132E-01 0.774E-02 0.196E-02
   -.530E+02 -.297E+02 -.112E+01   0.530E+02 0.297E+02 0.107E+01   0.313E-01 0.247E-01 -.535E-01   0.342E-03 0.162E-01 -.267E-02
   0.145E+02 0.975E+01 -.294E+03   -.150E+02 -.898E+01 0.292E+03   -.361E+00 0.151E+01 -.157E+01   -.565E-02 -.138E-03 0.268E-02
   -.188E+01 0.782E+02 -.148E+03   0.174E+01 -.801E+02 0.150E+03   -.991E-01 -.171E+01 0.118E+01   -.958E-02 0.115E-01 -.172E-01
   -.108E+01 -.104E+03 -.413E+02   0.806E+00 0.101E+03 0.403E+02   -.225E+00 -.232E+01 -.138E+00   0.306E-02 0.650E-02 -.396E-02
   0.461E+02 -.308E+02 -.445E+02   -.461E+02 0.308E+02 0.447E+02   -.150E+00 0.673E-02 0.139E+00   -.861E-02 0.111E-01 -.340E-02
   0.439E+02 0.293E+02 -.620E+02   -.441E+02 -.294E+02 0.618E+02   -.724E-02 -.165E+00 -.338E+00   -.198E-02 0.873E-02 -.926E-02
   0.233E+02 0.490E+01 -.184E+02   -.232E+02 -.493E+01 0.184E+02   0.247E-02 -.931E-01 -.239E-01   0.331E-01 0.789E-02 -.447E-02
   -.475E+02 -.212E+02 -.293E+02   0.474E+02 0.212E+02 0.297E+02   -.155E-01 0.185E-04 0.357E+00   -.908E-02 0.695E-02 -.225E-02
   -.210E+02 0.215E+02 -.323E+02   0.212E+02 -.216E+02 0.321E+02   0.118E+00 -.127E+00 -.109E+00   -.217E-01 -.298E-02 0.416E-02
   -.252E+02 -.597E-03 -.111E+02   0.252E+02 0.250E-01 0.112E+02   -.118E+00 -.118E+00 0.117E+00   0.270E-01 0.980E-02 0.342E-02
   0.299E+02 -.311E+02 -.360E+00   -.291E+02 0.304E+02 0.353E+00   0.598E+00 -.611E+00 -.560E-01   -.591E-04 -.217E-01 0.493E-02
   -.705E+00 0.196E+02 0.549E+01   0.141E+00 -.187E+02 -.507E+01   -.934E+00 0.598E+00 0.282E+00   0.237E-02 -.174E-01 -.178E-02
   0.243E+02 -.474E+01 -.491E+01   -.242E+02 0.469E+01 0.486E+01   0.946E-01 -.118E+00 0.902E-01   0.588E-02 0.254E-02 0.170E-01
   0.647E+01 -.234E+02 0.377E+01   -.644E+01 0.233E+02 -.371E+01   0.137E+00 -.570E-01 -.173E+00   0.744E-03 0.161E-02 -.202E-02
   0.254E+01 0.227E+02 0.176E+02   -.265E+01 -.224E+02 -.174E+02   -.147E+00 0.176E+00 0.167E+00   0.641E-02 0.147E-02 -.121E-01
   0.185E+01 0.262E+00 0.252E+00   -.174E+01 -.387E+00 -.229E+00   0.106E+00 -.174E-01 0.121E-01   0.111E-01 -.342E-03 -.201E-02
   -.185E+02 -.829E+00 -.505E+01   0.177E+02 0.141E+01 0.465E+01   -.651E+00 0.799E+00 -.260E+00   -.104E-01 0.263E-02 0.396E-02
   -.247E+01 0.317E+01 0.450E-01   0.270E+01 -.339E+01 -.536E-01   0.161E+00 -.213E+00 -.250E-02   -.225E-01 -.456E-02 0.739E-02
   -.226E+02 -.157E+01 -.179E+02   0.224E+02 0.164E+01 0.177E+02   -.172E+00 0.545E-01 -.163E+00   0.102E-01 0.251E-02 -.641E-02
   -.109E+02 -.151E+02 0.294E+03   0.101E+02 0.155E+02 -.292E+03   -.146E+01 0.312E+00 0.147E+01   -.565E-02 -.352E-03 0.396E-02
   0.204E+02 0.489E+02 0.314E+02   -.204E+02 -.489E+02 -.319E+02   0.376E-01 0.229E-01 -.350E+00   0.512E-02 -.956E-02 0.336E-02
   0.292E+02 -.465E+02 0.451E+02   -.293E+02 0.465E+02 -.453E+02   -.304E-01 0.833E-01 -.141E+00   0.116E-01 -.901E-02 -.263E-02
   0.109E+03 0.573E+00 0.405E+02   -.106E+03 -.324E+00 -.395E+02   0.246E+01 0.223E+00 0.806E-01   -.191E-03 -.321E-02 0.243E-02
   -.107E+00 0.251E+02 0.979E+01   0.107E+00 -.251E+02 -.980E+01   0.132E+00 0.465E-01 -.145E+00   0.168E-01 0.230E-03 -.202E-03
   -.503E+01 -.244E+02 0.177E+02   0.503E+01 0.243E+02 -.177E+02   0.428E-01 -.107E+00 -.212E-02   0.134E-01 -.392E-02 0.101E-02
   -.824E+02 0.190E+01 0.147E+03   0.843E+02 -.172E+01 -.148E+03   0.167E+01 0.885E-01 -.125E+01   -.464E-02 -.161E-01 0.202E-01
   -.214E+02 0.209E+02 0.322E+02   0.215E+02 -.210E+02 -.321E+02   0.266E+00 -.178E+00 0.752E-01   0.183E-02 -.429E-02 0.605E-02
   -.300E+02 -.390E+02 0.626E+02   0.301E+02 0.391E+02 -.623E+02   0.128E+00 0.123E+00 0.395E+00   0.150E-01 -.136E-01 0.735E-03
   0.896E+01 0.961E+01 -.134E+03   -.924E+01 -.880E+01 0.138E+03   0.238E+00 -.730E+00 -.353E+01   -.551E-02 -.453E-02 -.167E-01
   0.860E+00 0.924E+02 0.773E+02   -.938E+00 -.101E+03 -.844E+02   0.611E-01 0.790E+01 0.622E+01   0.627E-03 0.655E-02 0.447E-02
   0.901E+01 -.377E+02 0.674E+02   -.900E+01 0.354E+02 -.756E+02   -.163E-02 0.204E+01 0.718E+01   -.876E-02 -.682E-02 0.961E-03
   0.507E+02 -.436E+01 0.630E+02   -.519E+02 0.433E+01 -.705E+02   0.998E+00 0.235E-01 0.657E+01   -.109E-02 -.236E-04 -.178E-02
   0.110E+02 0.184E+02 0.859E+02   -.106E+02 -.190E+02 -.931E+02   -.300E+00 0.525E+00 0.627E+01   0.133E-01 0.549E-02 -.498E-02
   0.778E+01 -.965E+01 0.881E+02   -.687E+01 0.944E+01 -.954E+02   -.798E+00 0.172E+00 0.643E+01   0.507E-02 0.284E-02 0.802E-02
   -.319E+02 0.425E+01 0.727E+02   0.319E+02 -.428E+01 -.797E+02   -.428E-01 0.282E-01 0.607E+01   0.827E-03 0.159E-02 0.411E-02
   -.112E+02 0.141E+02 0.939E+02   0.112E+02 -.148E+02 -.101E+03   -.441E-01 0.556E+00 0.644E+01   0.852E-02 0.805E-02 0.390E-02
   -.152E+02 -.118E+02 0.926E+02   0.147E+02 0.117E+02 -.100E+03   0.373E+00 0.128E+00 0.663E+01   0.154E-01 0.433E-02 0.564E-02
   0.182E+03 0.799E+02 -.747E+01   -.222E+03 -.117E+03 0.273E+01   0.352E+02 0.319E+02 0.412E+01   -.186E-02 -.108E-01 -.166E-01
   -.263E+02 0.276E+03 -.178E+03   0.271E+02 -.295E+03 0.190E+03   -.679E+00 0.165E+02 -.110E+02   -.734E-02 0.216E-02 0.147E-02
   -.950E+00 0.550E+02 -.743E+02   0.108E+01 -.648E+02 0.794E+02   -.101E+00 0.854E+01 -.443E+01   -.724E-02 -.494E-02 0.353E-03
   0.635E+02 -.302E+02 -.122E+03   -.659E+02 0.294E+02 0.129E+03   0.217E+01 0.633E+00 -.687E+01   0.173E-02 0.206E-02 0.184E-02
   0.842E+02 0.383E+02 -.121E+03   -.873E+02 -.378E+02 0.128E+03   0.272E+01 -.456E+00 -.618E+01   -.937E-02 -.472E-02 -.744E-02
   0.187E+02 0.860E+01 -.100E+03   -.194E+02 -.945E+01 0.108E+03   0.621E+00 0.742E+00 -.644E+01   0.712E-02 0.553E-02 0.120E-03
   -.335E+02 -.239E+02 -.108E+03   0.324E+02 0.245E+02 0.116E+03   0.103E+01 -.508E+00 -.673E+01   -.585E-02 0.973E-02 0.573E-02
   -.185E+02 0.282E+02 -.102E+03   0.175E+02 -.289E+02 0.109E+03   0.936E+00 0.598E+00 -.599E+01   -.326E-02 -.417E-02 0.657E-02
   -.157E+02 0.337E+01 -.106E+03   0.158E+02 -.403E+01 0.113E+03   -.128E+00 0.574E+00 -.673E+01   0.699E-02 0.340E-03 0.548E-02
   -.980E+01 -.934E+01 0.137E+03   0.892E+01 0.965E+01 -.141E+03   0.761E+00 -.260E+00 0.388E+01   -.126E-01 -.104E-01 0.256E-02
   -.628E+01 0.319E+02 -.706E+02   0.654E+01 -.319E+02 0.774E+02   -.219E+00 0.340E-01 -.590E+01   -.277E-02 -.311E-02 0.528E-02
   0.427E+01 -.492E+02 -.627E+02   -.430E+01 0.503E+02 0.701E+02   0.293E-01 -.915E+00 -.647E+01   0.356E-03 0.410E-02 0.794E-02
   0.355E+02 -.897E+01 -.670E+02   -.329E+02 0.893E+01 0.752E+02   -.232E+01 0.487E-01 -.717E+01   0.266E-02 -.870E-02 -.448E-02
   0.116E+02 0.162E+02 -.927E+02   -.113E+02 -.158E+02 0.100E+03   -.225E+00 -.336E+00 -.667E+01   -.228E-02 -.499E-02 -.537E-02
   0.112E+02 -.839E+01 -.890E+02   -.111E+02 0.751E+01 0.964E+02   -.719E-01 0.773E+00 -.650E+01   -.453E-02 -.197E-02 0.187E-02
   -.946E+02 -.111E+01 -.754E+02   0.104E+03 0.121E+01 0.824E+02   -.815E+01 -.859E-01 -.608E+01   -.831E-02 -.491E-02 0.328E-02
   -.167E+02 0.121E+02 -.954E+02   0.176E+02 -.122E+02 0.103E+03   -.800E+00 0.150E+00 -.660E+01   -.505E-02 -.840E-02 -.262E-02
   -.176E+02 -.104E+02 -.865E+02   0.181E+02 0.101E+02 0.937E+02   -.462E+00 0.269E+00 -.634E+01   -.177E-03 -.663E-02 0.618E-02
   -.836E+02 -.184E+03 0.105E+01   0.121E+03 0.224E+03 0.388E+01   -.321E+02 -.352E+02 -.424E+01   0.174E-02 0.140E-01 -.131E-01
   0.227E+02 0.341E+02 0.108E+03   -.231E+02 -.330E+02 -.115E+03   0.393E+00 -.102E+01 0.667E+01   0.519E-02 0.714E-02 -.344E-02
   0.294E+02 -.641E+02 0.121E+03   -.287E+02 0.667E+02 -.129E+03   -.656E+00 -.221E+01 0.686E+01   0.161E-02 -.163E-02 0.675E-03
   -.509E+02 0.134E+01 0.734E+02   0.604E+02 -.155E+01 -.784E+02   -.829E+01 0.176E+00 0.438E+01   -.150E-02 0.551E-02 0.161E-02
   -.433E+01 0.139E+02 0.106E+03   0.513E+01 -.139E+02 -.114E+03   -.693E+00 0.843E-02 0.679E+01   0.475E-02 -.221E-02 -.121E-03
   -.895E+01 -.183E+02 0.101E+03   0.986E+01 0.190E+02 -.109E+03   -.804E+00 -.610E+00 0.652E+01   0.699E-02 0.602E-02 0.186E-02
   -.275E+03 0.259E+02 0.178E+03   0.294E+03 -.267E+02 -.190E+03   -.164E+02 0.729E+00 0.110E+02   -.702E-02 -.463E-02 -.428E-02
   -.288E+02 0.190E+02 0.103E+03   0.296E+02 -.180E+02 -.110E+03   -.691E+00 -.856E+00 0.605E+01   -.956E-02 -.518E-02 -.265E-02
   -.384E+02 -.852E+02 0.120E+03   0.379E+02 0.884E+02 -.127E+03   0.408E+00 -.285E+01 0.613E+01   -.721E-02 0.196E-01 0.112E-01
   0.254E+01 -.476E+02 0.172E+03   -.173E+01 0.492E+02 -.181E+03   -.692E+00 -.141E+01 0.841E+01   -.101E-01 0.241E-03 0.289E-02
   -.134E+02 0.337E+02 0.162E+03   0.152E+02 -.333E+02 -.170E+03   -.153E+01 -.309E+00 0.666E+01   -.492E-02 -.313E-02 0.872E-02
   0.119E+02 0.526E-01 0.104E+03   -.121E+02 0.348E+00 -.110E+03   0.149E+00 -.353E+00 0.536E+01   0.555E-02 0.763E-02 -.478E-02
   0.336E+02 -.224E+02 0.125E+03   -.359E+02 0.225E+02 -.133E+03   0.198E+01 -.690E-01 0.705E+01   -.345E-02 -.196E-02 0.582E-02
   0.378E+02 0.149E+02 0.106E+03   -.403E+02 -.143E+02 -.113E+03   0.219E+01 -.527E+00 0.569E+01   -.407E-02 -.762E-02 0.166E-02
   -.105E+01 0.271E+01 0.103E+03   0.848E+00 -.281E+01 -.109E+03   0.167E+00 0.825E-01 0.605E+01   0.675E-02 0.201E-02 0.780E-03
   -.176E+02 -.322E+02 0.157E+03   0.167E+02 0.334E+02 -.166E+03   0.755E+00 -.101E+01 0.757E+01   -.105E-01 0.467E-02 -.337E-02
   -.419E+00 0.308E+02 0.128E+03   -.147E+01 -.314E+02 -.135E+03   0.167E+01 0.543E+00 0.555E+01   -.819E-02 -.687E-02 -.275E-02
   -.858E+01 0.516E+00 0.114E+03   0.850E+01 -.483E+00 -.122E+03   0.714E-01 -.179E-01 0.677E+01   0.303E-02 0.933E-03 -.360E-02
   -.196E+02 -.778E+01 -.133E+03   0.210E+02 0.828E+01 0.148E+03   -.124E+01 -.442E+00 -.128E+02   -.293E-02 0.669E-02 0.252E-02
   0.594E+01 0.649E+01 -.743E+02   -.580E+01 -.591E+01 0.791E+02   -.138E+00 -.502E+00 -.425E+01   0.629E-02 0.231E-02 0.780E-04
   0.119E+02 0.524E+01 -.879E+02   -.119E+02 -.650E+01 0.941E+02   0.153E-01 0.108E+01 -.541E+01   -.250E-02 0.860E-03 -.149E-02
   0.223E+02 -.729E+01 -.916E+02   -.232E+02 0.757E+01 0.997E+02   0.800E+00 -.225E+00 -.710E+01   -.163E-02 -.473E-02 -.809E-02
   -.528E+01 0.727E+01 -.915E+02   0.580E+01 -.704E+01 0.982E+02   -.478E+00 -.191E+00 -.583E+01   0.130E-01 -.336E-02 -.143E-02
   -.480E+01 -.302E+01 -.992E+02   0.515E+01 0.293E+01 0.107E+03   -.308E+00 0.869E-01 -.653E+01   0.627E-02 -.101E-02 -.342E-02
   0.150E+01 -.146E+02 -.639E+02   -.175E+01 0.160E+02 0.687E+02   0.222E+00 -.123E+01 -.423E+01   -.816E-03 -.576E-02 0.448E-02
   -.446E+01 0.103E+02 -.103E+03   0.442E+01 -.107E+02 0.111E+03   0.508E-01 0.395E+00 -.659E+01   -.442E-02 -.176E-02 -.895E-02
   -.685E+01 -.156E+02 -.116E+03   0.671E+01 0.171E+02 0.125E+03   0.114E+00 -.125E+01 -.781E+01   0.522E-04 -.251E-02 -.273E-02
   0.475E+02 -.331E+01 -.170E+03   -.493E+02 0.252E+01 0.179E+03   0.149E+01 0.688E+00 -.834E+01   0.510E-03 -.209E-02 0.238E-02
   0.304E+02 0.163E+02 -.158E+03   -.315E+02 -.154E+02 0.167E+03   0.948E+00 -.808E+00 -.766E+01   -.383E-02 0.475E-02 -.741E-02
   0.230E+02 -.323E+02 -.124E+03   -.233E+02 0.346E+02 0.132E+03   0.203E+00 -.195E+01 -.700E+01   0.872E-02 0.581E-02 -.441E-02
   0.952E+00 -.128E+02 -.103E+03   -.149E+01 0.131E+02 0.109E+03   0.472E+00 -.220E+00 -.529E+01   0.316E-02 0.593E-02 0.188E-03
   -.950E+00 0.877E+01 -.112E+03   0.958E+00 -.872E+01 0.120E+03   -.921E-02 -.418E-01 -.666E+01   0.790E-02 -.260E-02 0.639E-02
   -.732E+00 0.366E+00 -.103E+03   0.629E+00 -.119E+00 0.110E+03   0.718E-01 -.224E+00 -.609E+01   0.668E-02 0.713E-02 -.121E-01
   -.324E+02 0.126E+02 -.162E+03   0.319E+02 -.143E+02 0.170E+03   0.374E+00 0.151E+01 -.669E+01   -.118E-01 0.261E-02 -.633E-02
   -.306E+02 -.100E+01 -.128E+03   0.312E+02 0.292E+01 0.135E+03   -.514E+00 -.168E+01 -.556E+01   -.900E-02 0.311E-02 -.312E-02
   -.135E+02 -.358E+02 -.106E+03   0.128E+02 0.382E+02 0.112E+03   0.572E+00 -.210E+01 -.563E+01   0.530E-02 0.662E-02 0.184E-02
   0.747E+01 0.202E+02 0.135E+03   -.802E+01 -.217E+02 -.150E+03   0.489E+00 0.135E+01 0.128E+02   -.481E-02 -.163E-01 0.722E-03
   0.161E+02 -.306E+01 0.647E+02   -.177E+02 0.341E+01 -.696E+02   0.144E+01 -.305E+00 0.428E+01   -.821E-02 -.102E-02 -.598E-02
   0.605E+01 -.196E+02 0.921E+02   -.620E+01 0.204E+02 -.100E+03   0.138E+00 -.658E+00 0.708E+01   0.620E-03 -.314E-02 0.342E-02
   -.479E+01 -.112E+02 0.881E+02   0.601E+01 0.111E+02 -.943E+02   -.107E+01 0.903E-01 0.536E+01   -.747E-02 -.797E-02 -.315E-03
   0.193E+02 0.706E+01 0.116E+03   -.211E+02 -.690E+01 -.124E+03   0.159E+01 -.138E+00 0.777E+01   -.298E-02 -.445E-02 0.193E-02
   0.107E+01 0.610E+01 0.992E+02   -.767E+00 -.655E+01 -.107E+03   -.269E+00 0.394E+00 0.654E+01   0.105E-01 -.282E-02 0.156E-02
   -.527E+01 -.584E+01 0.729E+02   0.455E+01 0.568E+01 -.777E+02   0.626E+00 0.139E+00 0.415E+01   0.304E-02 0.211E-02 0.278E-02
   -.854E+01 0.625E+01 0.103E+03   0.875E+01 -.636E+01 -.111E+03   -.188E+00 0.106E+00 0.661E+01   0.256E-02 -.745E-02 -.163E-02
   -.836E+01 0.508E+01 0.909E+02   0.823E+01 -.555E+01 -.975E+02   0.923E-01 0.418E+00 0.579E+01   0.858E-02 -.170E-02 0.131E-02
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.276E+02 -.761E+00   -.790E-12 -.703E-12 -.284E-12   -.109E+02 0.111E+02 0.160E+00   0.184E-01 -.140E-03 0.566E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02282      5.49243      2.37733        -0.001232      0.005483      0.000176
      0.01289      9.19728      2.42672         0.005434      0.017965     -0.003594
      4.03561      1.89597      2.34756        -0.000269      0.008114     -0.009807
      3.79007      5.65493      2.39336         0.001840      0.002736     -0.003558
      3.80012      9.43282      2.38999        -0.010804     -0.006197     -0.006282
      7.73383      1.89364      2.39684        -0.010799     -0.004047     -0.008114
      7.58489      5.65064      2.39076         0.005969      0.006544      0.018659
      7.57806      9.44638      2.38675         0.007872     -0.015535     -0.016173
     11.27744      0.04021      9.31468         0.013110      0.016422      0.014873
     11.29597      3.59737      0.06791         0.007493      0.014111     -0.013759
     -0.01239      7.46633     -0.01271        -0.004209     -0.021735     -0.006482
      3.77703     -0.00050     -0.00617        -0.000059     -0.002084     -0.019431
      3.76852      3.77625      9.55941        -0.001809      0.003877      0.008037
      3.78825      7.55135      0.00359        -0.010240     -0.006645      0.006468
      7.53141      0.00758      0.00281        -0.005904     -0.013505     -0.010079
      7.55950      3.77262     -0.00987         0.011123     -0.001961     -0.012723
      7.55364      7.55133      0.00930        -0.011402      0.010685      0.006800
      1.95904     11.26514      7.17759         0.005607      0.005009      0.007673
      1.83470      3.87801      7.25373        -0.005499     -0.004512      0.002252
      1.89984      7.56388      7.21251        -0.007075      0.012629     -0.004465
      5.65994      0.00932      7.14218        -0.002923     -0.003473      0.007505
      5.64937      3.79962      7.18905         0.009501      0.020160      0.009450
      5.67781      7.55475      7.17838         0.010421     -0.018496      0.004643
      9.34357      0.06208      7.10370         0.003011      0.004067      0.007123
      9.43892      3.77950      7.17757        -0.010988      0.011997      0.001837
      9.42953      7.56946      7.16499        -0.002242     -0.013459     -0.000528
      1.86896      1.94515      5.03956         0.000342      0.005559     -0.003880
      1.90752      5.69215      4.77719        -0.004517     -0.013878     -0.015452
      1.90776      9.44562      4.78344         0.003790      0.003029      0.001320
      5.77408      1.91838      4.79099         0.001620      0.006159      0.010649
      5.68420      5.67361      4.76798         0.005732     -0.003205      0.018116
      5.67875      9.43717      4.77268         0.001257     -0.005310      0.003762
      9.63706      1.92567      4.70597         0.002172      0.015762      0.012790
      9.46916      5.66133      4.78620        -0.003390      0.000466      0.008120
      9.45542      9.45925      4.79801        -0.007351     -0.023614      0.005692
     11.28971      1.79887      0.10016        -0.004055     -0.024726      0.003200
     -0.00749      5.70880      0.35980        -0.005681      0.013730     -0.003913
     -0.00937      9.65294      0.64232         0.002925      0.001062      0.000121
      3.79225      1.88905      0.36700        -0.001313      0.004133      0.006763
      3.79126      5.67356      0.41691        -0.010670     -0.000092     -0.001455
      3.82350      9.44308      0.41708        -0.003650     -0.009098      0.007443
      7.59832      1.89125      0.40497         0.002948     -0.002697      0.007283
      7.56500      5.67423      0.41021        -0.000772     -0.005172      0.007181
      7.53089      9.44325      0.41147        -0.002316     -0.002331      0.000385
      0.51415      0.53811      2.30056        -0.081188     -0.086450     -0.006617
      0.06367      3.78514      1.90323         0.000901     -0.008024      0.009931
      0.01436      7.49673      2.00310         0.002199     -0.017666     -0.012536
      3.74618      0.02272      1.96637        -0.000333     -0.005710     -0.005103
      3.73299      3.76010      1.97622        -0.000058     -0.011855      0.001322
      3.76505      7.55945      1.98840        -0.002623      0.004058     -0.002729
      7.56456      0.00359      1.96334         0.002690      0.017043      0.005240
      7.58116      3.78131      1.97962         0.003955     -0.015665     -0.001303
      7.58215      7.56093      1.98797        -0.002386     -0.002285      0.005404
      0.11530      1.93310      4.65915        -0.013536      0.000011      0.003419
      0.02256      5.62622      4.37539         0.002233     -0.001776     -0.004838
      0.02041      9.43189      4.40974         0.003469      0.002437      0.007927
      3.56493      1.91327      4.12480         0.010027      0.005377     -0.013009
      3.79005      5.69540      4.36740        -0.005492      0.006012     -0.003952
      3.78812      9.40441      4.36011         0.000860      0.003158      0.002252
      7.52555      1.91606      4.42505         0.011566      0.001228     -0.001896
      7.55892      5.65797      4.36730         0.004175      0.006800     -0.007149
      7.55882      9.43937      4.36145        -0.006090      0.001212      0.000084
      1.35839      1.38042      2.44801         0.089798      0.079670      0.024191
      1.90766      5.66209      2.81407         0.012082     -0.001711      0.005706
      1.88641      9.48618      2.81118         0.010379     -0.001402      0.005307
      5.73651      1.89295      2.78119        -0.002573     -0.001106      0.002917
      5.67177      5.65522      2.79070         0.008211     -0.008544     -0.009671
      5.67238      9.46636      2.79017        -0.005668      0.000360      0.000452
      9.44117      1.84277      2.87227         0.007721      0.000305     -0.006388
      9.45407      5.64403      2.80010        -0.010329      0.003342     -0.010886
      9.47214      9.50609      2.80001        -0.009951     -0.002236      0.006500
      1.94968     -0.00669      5.22982         0.005048     -0.010747     -0.004171
      1.95172      3.83143      5.26617         0.009997      0.003200      0.001018
      1.89498      7.55903      5.21220        -0.001273      0.004492      0.006607
      5.60607      0.01646      5.17076         0.002660      0.014055     -0.009601
      5.60090      3.78457      5.18198         0.005063     -0.020909     -0.001778
      5.67472      7.55579      5.19145        -0.005736      0.004495      0.003105
      9.43975      0.02298      5.16574         0.004033      0.008956      0.001391
      9.43846      3.78758      5.19436         0.004555     -0.006112     -0.004670
      9.45397      7.55524      5.18303        -0.002109      0.014620     -0.003680
      1.95090      1.90214      6.86816         0.005790      0.002731      0.010160
      1.88407      5.70846      6.81242        -0.006154      0.001129     -0.000262
      1.92470      9.42616      6.78296        -0.006234     -0.009031     -0.014576
      5.64429      1.90396      6.74565         0.005755      0.007323     -0.013704
      5.68880      5.67105      6.75814        -0.010403      0.012674     -0.001557
      5.68366      9.43999      6.75002        -0.001195      0.000603     -0.006351
      9.43064      1.90141      6.79859         0.005652     -0.006100     -0.010517
      9.44028      5.68176      6.76123         0.006204      0.002611      0.008471
      9.40380      9.44270      6.73979        -0.001566      0.011105     -0.004245
      1.91004     -0.04226      9.12967        -0.003230      0.002121     -0.010500
      1.88021      3.79293      9.19008         0.009522     -0.003870     -0.004106
      1.89113      7.62446      9.18674        -0.013779     -0.001976     -0.011070
      5.66665      0.01913      9.14428         0.006581     -0.003178     -0.005603
      5.66845      3.77898      9.17365         0.002423      0.000724     -0.000631
      5.67365      7.56026      9.16274        -0.018075     -0.001734      0.007723
      9.39256     11.27863      9.09167        -0.001082     -0.005408     -0.004356
      9.43476      3.79528      9.16133        -0.008262     -0.000088      0.004894
      9.44392      7.62749      9.17414        -0.000071     -0.003490      0.004163
      0.00087     11.27006      7.48941         0.001324      0.001571     -0.013547
     -0.00086      3.79782      7.55637         0.018195     -0.001007     -0.000224
      0.00214      7.57737      7.61209         0.007529      0.007116      0.006278
      3.79910     11.29867      7.57461        -0.012270      0.008076      0.003541
      3.78274      3.82404      7.61576        -0.008749     -0.005284      0.009823
      3.78793      7.54165      7.60553         0.004351      0.006382      0.005390
      7.51596      0.02178      7.54314         0.010082      0.002469      0.001416
      7.54134      3.78213      7.59434        -0.003543      0.005805      0.007384
      7.55828      7.54210      7.59798        -0.014074      0.002166      0.000589
 -----------------------------------------------------------------------------------
    total drift:                               -0.049693     -0.091820     -0.122693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28344835 eV

  energy  without entropy=    -1176.28344835  energy(sigma->0) =    -1176.28344835
 
 d Force = 0.9486370E-04[-0.122E-03, 0.312E-03]  d Energy = 0.6984730E-04 0.250E-04
 d Force = 0.3735280E+00[ 0.371E+00, 0.376E+00]  d Ewald  = 0.3735293E+00-0.132E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8021: real time    2.8202


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0518
    FEWALD:  cpu time    0.0031: real time    0.0032

 real space projection operators:
  total allocation   :      26263.66 KBytes
  max/ min on nodes  :       2202.66       2180.17

    ORTHCH:  cpu time    0.3291: real time    0.3358
     LOOP+:  cpu time  375.3076: real time  381.5189


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3154: real time    2.4901
    SETDIJ:  cpu time    2.4252: real time    2.4344
     EDDAV:  cpu time   58.9155: real time   60.4798
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1183: real time    0.1236
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7767: real time   65.5303

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.2141835E-03  (-0.9579899E-03)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9822021 magnetization       0.0002303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.02123690
  -Hartree energ DENC   =    -26077.06130975
  -exchange      EXHF   =      2658.01565702
  -V(xc)+E(xc)   XCENC  =      3214.41232529
  PAW double counting   =    104465.10721771  -103504.70321472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.84980129
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28323975 eV

  energy without entropy =    -1176.28323975  energy(sigma->0) =    -1176.28323975
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3255: real time    0.3294
    SETDIJ:  cpu time    2.4292: real time    2.4782
     EDDAV:  cpu time   59.6650: real time   60.4133
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1234
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.5450: real time   63.3465

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2091923E-03  (-0.1161936E-03)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9823132 magnetization       0.0002298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.02123690
  -Hartree energ DENC   =    -26077.05474604
  -exchange      EXHF   =      2658.01375440
  -V(xc)+E(xc)   XCENC  =      3214.41181280
  PAW double counting   =    104465.07440139  -103504.66883926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.85571821
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28344894 eV

  energy without entropy =    -1176.28344894  energy(sigma->0) =    -1176.28344894
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3162: real time    0.3222
    SETDIJ:  cpu time    2.4465: real time    2.4473
     EDDAV:  cpu time   58.9111: real time   60.5790
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1226
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   61.7979: real time   63.4740

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1934443E-04  (-0.1124669E-04)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9824236 magnetization       0.0002314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.02123690
  -Hartree energ DENC   =    -26077.05176732
  -exchange      EXHF   =      2658.01369241
  -V(xc)+E(xc)   XCENC  =      3214.41146269
  PAW double counting   =    104465.06724928  -103504.66131236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.85867897
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28346829 eV

  energy without entropy =    -1176.28346829  energy(sigma->0) =    -1176.28346829
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3161: real time    0.3198
    SETDIJ:  cpu time    2.4544: real time    2.4630
     EDDAV:  cpu time   57.5752: real time   58.3715
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.3466: real time   61.1551

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.3606256E-06  (-0.5104814E-06)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9824236 magnetization       0.0002314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.02123690
  -Hartree energ DENC   =    -26077.05111862
  -exchange      EXHF   =      2658.01414573
  -V(xc)+E(xc)   XCENC  =      3214.41137978
  PAW double counting   =    104465.05267626  -103504.64743827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.85899951
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28346865 eV

  energy without entropy =    -1176.28346865  energy(sigma->0) =    -1176.28346865
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0860       2 -72.0715       3 -72.0800       4 -72.4808       5 -72.5199
       6 -72.1015       7 -72.4341       8 -72.4820       9 -72.0336      10 -72.0401
      11 -72.4209      12 -72.4920      13 -72.4314      14 -72.4998      15 -72.4547
      16 -72.4066      17 -72.4517      18 -72.4655      19 -72.3572      20 -72.4719
      21 -72.4703      22 -72.4645      23 -72.5170      24 -72.3655      25 -72.3694
      26 -72.4640      27 -72.0202      28 -72.4526      29 -72.4972      30 -72.4101
      31 -72.4500      32 -72.5020      33 -72.0512      34 -72.3982      35 -72.4309
      36 -63.8567      37 -64.0951      38 -64.1393      39 -64.1412      40 -64.1622
      41 -64.1796      42 -64.0823      43 -64.1073      44 -64.1073      45 -68.9197
      46 -63.8935      47 -64.6587      48 -64.2024      49 -64.1505      50 -64.1742
      51 -64.1398      52 -64.0953      53 -64.1152      54 -63.8689      55 -64.0776
      56 -64.1434      57 -64.1425      58 -64.1150      59 -64.1885      60 -64.1233
      61 -64.0998      62 -64.1665      63 -68.9204      64 -64.1307      65 -64.1958
      66 -64.6784      67 -64.1217      68 -64.1845      69 -63.9021      70 -64.0904
      71 -64.1507      72 -64.2006      73 -64.1423      74 -64.1378      75 -64.1778
      76 -64.1465      77 -64.1558      78 -64.1218      79 -64.0228      80 -64.0732
      81 -64.4220      82 -64.2454      83 -64.3188      84 -64.2007      85 -64.1593
      86 -64.1889      87 -63.9750      88 -64.0518      89 -64.0976      90 -64.1941
      91 -64.1080      92 -64.1781      93 -64.1251      94 -64.0880      95 -64.1526
      96 -64.1544      97 -64.0198      98 -64.1383      99 -64.4313     100 -63.9803
     101 -64.1974     102 -64.3186     103 -64.0926     104 -64.1850     105 -64.2533
     106 -64.0558     107 -64.1668
 
 
 
 E-fermi :   2.3963     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3963470815

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4919      1.00000
      2     -58.4799      1.00000
      3     -58.4680      1.00000
      4     -58.4666      1.00000
      5     -58.4612      1.00000
      6     -58.4575      1.00000
      7     -58.4447      1.00000
      8     -58.4443      1.00000
      9     -58.4433      1.00000
     10     -58.4391      1.00000
     11     -58.4365      1.00000
     12     -58.4292      1.00000
     13     -58.4288      1.00000
     14     -58.4138      1.00000
     15     -58.4126      1.00000
     16     -58.4113      1.00000
     17     -58.4082      1.00000
     18     -58.3996      1.00000
     19     -58.3952      1.00000
     20     -58.3934      1.00000
     21     -58.3919      1.00000
     22     -58.3912      1.00000
     23     -58.3653      1.00000
     24     -58.3581      1.00000
     25     -58.3417      1.00000
     26     -58.3337      1.00000
     27     -58.3231      1.00000
     28     -58.1295      1.00000
     29     -58.1223      1.00000
     30     -58.1001      1.00000
     31     -58.0864      1.00000
     32     -58.0708      1.00000
     33     -58.0599      1.00000
     34     -58.0352      1.00000
     35     -58.0222      1.00000
     36     -33.3144      1.00000
     37     -33.2908      1.00000
     38     -33.2791      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2334      1.00000
     43     -33.2294      1.00000
     44     -33.2104      1.00000
     45     -33.2093      1.00000
     46     -33.2046      1.00000
     47     -33.2038      1.00000
     48     -33.1989      1.00000
     49     -33.1915      1.00000
     50     -33.1845      1.00000
     51     -33.1701      1.00000
     52     -33.1642      1.00000
     53     -33.1606      1.00000
     54     -33.1496      1.00000
     55     -33.1393      1.00000
     56     -33.1324      1.00000
     57     -33.1226      1.00000
     58     -33.1188      1.00000
     59     -33.1171      1.00000
     60     -33.1125      1.00000
     61     -33.1078      1.00000
     62     -33.0987      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0867      1.00000
     66     -33.0833      1.00000
     67     -33.0727      1.00000
     68     -33.0697      1.00000
     69     -33.0681      1.00000
     70     -33.0650      1.00000
     71     -33.0640      1.00000
     72     -33.0529      1.00000
     73     -33.0508      1.00000
     74     -33.0491      1.00000
     75     -33.0447      1.00000
     76     -33.0391      1.00000
     77     -33.0366      1.00000
     78     -33.0329      1.00000
     79     -33.0292      1.00000
     80     -33.0271      1.00000
     81     -33.0230      1.00000
     82     -33.0222      1.00000
     83     -33.0144      1.00000
     84     -33.0106      1.00000
     85     -33.0072      1.00000
     86     -32.9992      1.00000
     87     -32.9972      1.00000
     88     -32.9925      1.00000
     89     -32.9914      1.00000
     90     -32.9865      1.00000
     91     -32.9782      1.00000
     92     -32.9708      1.00000
     93     -32.9660      1.00000
     94     -32.9592      1.00000
     95     -32.9576      1.00000
     96     -32.9477      1.00000
     97     -32.9463      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9346      1.00000
    101     -32.9294      1.00000
    102     -32.9225      1.00000
    103     -32.9176      1.00000
    104     -32.9149      1.00000
    105     -32.9132      1.00000
    106     -32.9045      1.00000
    107     -32.9029      1.00000
    108     -32.8977      1.00000
    109     -32.8881      1.00000
    110     -32.8868      1.00000
    111     -32.8843      1.00000
    112     -32.8805      1.00000
    113     -32.8779      1.00000
    114     -32.8702      1.00000
    115     -32.8618      1.00000
    116     -32.8578      1.00000
    117     -32.8553      1.00000
    118     -32.8485      1.00000
    119     -32.8426      1.00000
    120     -32.8157      1.00000
    121     -32.7925      1.00000
    122     -32.7731      1.00000
    123     -32.7691      1.00000
    124     -32.7649      1.00000
    125     -32.7182      1.00000
    126     -32.7114      1.00000
    127     -32.7022      1.00000
    128     -32.6937      1.00000
    129     -32.6892      1.00000
    130     -32.6855      1.00000
    131     -32.6775      1.00000
    132     -32.6747      1.00000
    133     -32.6707      1.00000
    134     -32.6630      1.00000
    135     -32.6385      1.00000
    136     -32.6285      1.00000
    137     -32.6150      1.00000
    138     -32.5978      1.00000
    139     -32.5731      1.00000
    140     -32.5590      1.00000
    141     -26.6056      1.00000
    142     -17.1677      1.00000
    143     -16.8092      1.00000
    144     -16.7979      1.00000
    145     -16.7681      1.00000
    146     -16.7021      1.00000
    147     -16.5839      1.00000
    148     -16.5731      1.00000
    149     -16.5216      1.00000
    150     -16.4989      1.00000
    151     -16.4672      1.00000
    152     -16.4267      1.00000
    153     -16.2785      1.00000
    154     -16.2362      1.00000
    155     -16.2199      1.00000
    156     -16.1224      1.00000
    157     -16.0989      1.00000
    158     -16.0507      1.00000
    159     -15.9792      1.00000
    160     -15.9700      1.00000
    161     -15.9617      1.00000
    162     -15.9533      1.00000
    163     -15.9518      1.00000
    164     -15.9456      1.00000
    165     -15.9095      1.00000
    166     -15.9060      1.00000
    167     -15.8973      1.00000
    168     -15.8840      1.00000
    169     -15.8726      1.00000
    170     -15.8647      1.00000
    171     -15.8563      1.00000
    172     -15.8474      1.00000
    173     -15.8406      1.00000
    174     -15.8304      1.00000
    175     -15.8100      1.00000
    176     -15.8048      1.00000
    177     -15.7791      1.00000
    178     -15.7511      1.00000
    179     -15.6974      1.00000
    180     -15.6672      1.00000
    181     -15.6603      1.00000
    182     -15.6473      1.00000
    183     -15.6397      1.00000
    184     -15.6322      1.00000
    185     -15.6281      1.00000
    186     -15.6050      1.00000
    187     -15.5778      1.00000
    188     -15.5622      1.00000
    189     -15.5553      1.00000
    190     -15.5435      1.00000
    191     -15.5308      1.00000
    192     -15.5269      1.00000
    193     -15.5159      1.00000
    194     -15.4982      1.00000
    195     -15.4835      1.00000
    196     -15.4758      1.00000
    197     -15.4647      1.00000
    198     -15.4571      1.00000
    199     -15.4456      1.00000
    200     -15.4370      1.00000
    201     -15.4280      1.00000
    202     -15.4113      1.00000
    203     -15.4004      1.00000
    204     -15.3706      1.00000
    205     -15.3460      1.00000
    206     -15.3320      1.00000
    207     -15.3007      1.00000
    208     -15.1691      1.00000
    209     -15.1050      1.00000
    210     -15.0737      1.00000
    211     -15.0468      1.00000
    212     -13.2772      1.00000
    213      -6.4778      1.00000
    214      -6.1063      1.00000
    215      -4.3197      1.00000
    216      -3.0486      1.00000
    217      -3.0163      1.00000
    218      -3.0142      1.00000
    219      -2.9840      1.00000
    220      -2.9786      1.00000
    221      -2.9680      1.00000
    222      -2.9660      1.00000
    223      -2.9563      1.00000
    224      -2.9226      1.00000
    225      -2.9030      1.00000
    226      -2.8994      1.00000
    227      -2.8858      1.00000
    228      -2.8482      1.00000
    229      -2.8457      1.00000
    230      -2.8404      1.00000
    231      -2.8005      1.00000
    232      -2.7696      1.00000
    233      -2.7470      1.00000
    234      -2.7309      1.00000
    235      -2.6400      1.00000
    236      -2.5133      1.00000
    237      -2.4999      1.00000
    238      -2.4306      1.00000
    239      -2.3740      1.00000
    240      -2.3699      1.00000
    241      -2.3246      1.00000
    242      -2.3183      1.00000
    243      -2.2632      1.00000
    244      -2.1698      1.00000
    245      -2.1482      1.00000
    246      -2.1331      1.00000
    247      -2.0919      1.00000
    248      -1.9843      1.00000
    249      -1.9802      1.00000
    250      -1.9770      1.00000
    251      -1.9333      1.00000
    252      -1.9293      1.00000
    253      -1.9209      1.00000
    254      -1.9121      1.00000
    255      -1.9072      1.00000
    256      -1.9023      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8646      1.00000
    260      -1.8565      1.00000
    261      -1.8307      1.00000
    262      -1.8111      1.00000
    263      -1.7803      1.00000
    264      -1.7767      1.00000
    265      -1.7608      1.00000
    266      -1.7419      1.00000
    267      -1.7190      1.00000
    268      -1.7097      1.00000
    269      -1.7013      1.00000
    270      -1.6631      1.00000
    271      -1.6516      1.00000
    272      -1.6404      1.00000
    273      -1.6399      1.00000
    274      -1.6089      1.00000
    275      -1.5946      1.00000
    276      -1.5756      1.00000
    277      -1.5631      1.00000
    278      -1.4597      1.00000
    279      -1.4389      1.00000
    280      -1.4228      1.00000
    281      -1.4127      1.00000
    282      -1.3617      1.00000
    283      -1.3534      1.00000
    284      -1.3194      1.00000
    285      -1.2968      1.00000
    286      -1.2913      1.00000
    287      -1.2620      1.00000
    288      -1.2570      1.00000
    289      -1.2325      1.00000
    290      -1.2245      1.00000
    291      -1.2179      1.00000
    292      -1.2112      1.00000
    293      -1.1843      1.00000
    294      -1.1743      1.00000
    295      -1.1570      1.00000
    296      -1.1486      1.00000
    297      -1.1290      1.00000
    298      -1.1233      1.00000
    299      -1.1080      1.00000
    300      -1.0999      1.00000
    301      -1.0829      1.00000
    302      -1.0781      1.00000
    303      -1.0626      1.00000
    304      -1.0541      1.00000
    305      -1.0373      1.00000
    306      -1.0231      1.00000
    307      -1.0162      1.00000
    308      -0.9932      1.00000
    309      -0.9721      1.00000
    310      -0.9556      1.00000
    311      -0.9517      1.00000
    312      -0.9480      1.00000
    313      -0.9475      1.00000
    314      -0.9120      1.00000
    315      -0.9069      1.00000
    316      -0.8991      1.00000
    317      -0.8400      1.00000
    318      -0.8178      1.00000
    319      -0.7977      1.00000
    320      -0.7555      1.00000
    321      -0.7127      1.00000
    322      -0.7111      1.00000
    323      -0.6312      1.00000
    324      -0.5960      1.00000
    325      -0.5475      1.00000
    326      -0.5313      1.00000
    327      -0.4902      1.00000
    328      -0.3450      1.00000
    329      -0.2883      1.00000
    330      -0.2349      1.00000
    331      -0.2191      1.00000
    332      -0.2051      1.00000
    333      -0.1669      1.00000
    334      -0.1364      1.00000
    335      -0.1244      1.00000
    336      -0.1032      1.00000
    337      -0.1014      1.00000
    338      -0.0843      1.00000
    339      -0.0682      1.00000
    340      -0.0469      1.00000
    341      -0.0398      1.00000
    342      -0.0331      1.00000
    343      -0.0263      1.00000
    344      -0.0155      1.00000
    345       0.0602      1.00000
    346       0.0731      1.00000
    347       0.1167      1.00000
    348       0.1393      1.00000
    349       0.1688      1.00000
    350       0.2883      1.00000
    351       0.3346      1.00000
    352       0.3562      1.00000
    353       0.3788      1.00000
    354       0.4015      1.00000
    355       0.4115      1.00000
    356       0.4479      1.00000
    357       0.4602      1.00000
    358       0.4863      1.00000
    359       0.4927      1.00000
    360       0.5385      1.00000
    361       0.5501      1.00000
    362       0.5610      1.00000
    363       0.5943      1.00000
    364       0.6283      1.00000
    365       0.6538      1.00000
    366       0.6628      1.00000
    367       0.6877      1.00000
    368       0.7166      1.00000
    369       0.7252      1.00000
    370       0.7496      1.00000
    371       0.7788      1.00000
    372       0.8013      1.00000
    373       0.8314      1.00000
    374       0.8419      1.00000
    375       0.9293      1.00000
    376       0.9344      1.00000
    377       1.0020      1.00000
    378       1.0330      1.00000
    379       1.0657      1.00000
    380       1.0760      1.00000
    381       1.0880      1.00000
    382       1.1347      1.00000
    383       1.1623      1.00000
    384       1.1840      1.00000
    385       1.1934      1.00000
    386       1.2207      1.00000
    387       1.2454      1.00000
    388       1.2650      1.00000
    389       1.2960      1.00000
    390       1.2977      1.00000
    391       1.3107      1.00000
    392       1.3253      1.00000
    393       1.3646      1.00000
    394       1.3695      1.00000
    395       1.3721      1.00000
    396       1.3907      1.00000
    397       1.3958      1.00000
    398       1.4008      1.00000
    399       1.4161      1.00000
    400       1.4245      1.00000
    401       1.4378      1.00000
    402       1.4437      1.00000
    403       1.4522      1.00000
    404       1.4859      1.00000
    405       1.5095      1.00000
    406       1.5455      1.00000
    407       1.5599      1.00000
    408       1.5918      1.00000
    409       1.6216      1.00000
    410       1.6463      1.00000
    411       1.6625      1.00000
    412       1.6815      1.00000
    413       1.7801      1.00000
    414       1.8624      1.00000
    415       1.9063      1.00000
    416       1.9407      1.00000
    417       1.9606      1.00000
    418       1.9760      1.00000
    419       1.9845      1.00000
    420       1.9894      1.00000
    421       2.0074      1.00000
    422       2.0271      1.00000
    423       2.0859      1.00000
    424       2.1334      1.00000
    425       2.1400      1.00000
    426       2.1582      1.00000
    427       5.0292      0.00000
    428       6.0207      0.00000
    429       6.3601      0.00000
    430       6.4573      0.00000
    431       6.7501      0.00000
    432       6.8924      0.00000
    433       6.9075      0.00000
    434       6.9255      0.00000
    435       6.9503      0.00000
    436       6.9595      0.00000
    437       6.9673      0.00000
    438       6.9777      0.00000
    439       6.9917      0.00000
    440       7.0584      0.00000
    441       7.0899      0.00000
    442       7.0939      0.00000
    443       7.1016      0.00000
    444       7.1124      0.00000
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    500       7.9935      0.00000
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    566      10.1982      0.00000
    567      10.2135      0.00000
    568      10.2273      0.00000
 Fermi energy:         2.3963470815

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4919      1.00000
      2     -58.4799      1.00000
      3     -58.4681      1.00000
      4     -58.4666      1.00000
      5     -58.4610      1.00000
      6     -58.4576      1.00000
      7     -58.4447      1.00000
      8     -58.4443      1.00000
      9     -58.4434      1.00000
     10     -58.4391      1.00000
     11     -58.4364      1.00000
     12     -58.4292      1.00000
     13     -58.4288      1.00000
     14     -58.4137      1.00000
     15     -58.4125      1.00000
     16     -58.4113      1.00000
     17     -58.4082      1.00000
     18     -58.4001      1.00000
     19     -58.3950      1.00000
     20     -58.3934      1.00000
     21     -58.3918      1.00000
     22     -58.3910      1.00000
     23     -58.3653      1.00000
     24     -58.3581      1.00000
     25     -58.3416      1.00000
     26     -58.3338      1.00000
     27     -58.3231      1.00000
     28     -58.1303      1.00000
     29     -58.1215      1.00000
     30     -58.1015      1.00000
     31     -58.0849      1.00000
     32     -58.0721      1.00000
     33     -58.0586      1.00000
     34     -58.0330      1.00000
     35     -58.0244      1.00000
     36     -33.3144      1.00000
     37     -33.2908      1.00000
     38     -33.2791      1.00000
     39     -33.2603      1.00000
     40     -33.2577      1.00000
     41     -33.2559      1.00000
     42     -33.2334      1.00000
     43     -33.2294      1.00000
     44     -33.2104      1.00000
     45     -33.2093      1.00000
     46     -33.2046      1.00000
     47     -33.2038      1.00000
     48     -33.1989      1.00000
     49     -33.1915      1.00000
     50     -33.1845      1.00000
     51     -33.1701      1.00000
     52     -33.1642      1.00000
     53     -33.1606      1.00000
     54     -33.1496      1.00000
     55     -33.1393      1.00000
     56     -33.1324      1.00000
     57     -33.1227      1.00000
     58     -33.1188      1.00000
     59     -33.1171      1.00000
     60     -33.1125      1.00000
     61     -33.1078      1.00000
     62     -33.0987      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0867      1.00000
     66     -33.0833      1.00000
     67     -33.0728      1.00000
     68     -33.0697      1.00000
     69     -33.0681      1.00000
     70     -33.0650      1.00000
     71     -33.0640      1.00000
     72     -33.0529      1.00000
     73     -33.0509      1.00000
     74     -33.0492      1.00000
     75     -33.0447      1.00000
     76     -33.0391      1.00000
     77     -33.0366      1.00000
     78     -33.0330      1.00000
     79     -33.0292      1.00000
     80     -33.0271      1.00000
     81     -33.0230      1.00000
     82     -33.0222      1.00000
     83     -33.0144      1.00000
     84     -33.0105      1.00000
     85     -33.0072      1.00000
     86     -32.9993      1.00000
     87     -32.9971      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9865      1.00000
     91     -32.9782      1.00000
     92     -32.9708      1.00000
     93     -32.9659      1.00000
     94     -32.9592      1.00000
     95     -32.9576      1.00000
     96     -32.9477      1.00000
     97     -32.9464      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9346      1.00000
    101     -32.9294      1.00000
    102     -32.9225      1.00000
    103     -32.9177      1.00000
    104     -32.9148      1.00000
    105     -32.9131      1.00000
    106     -32.9046      1.00000
    107     -32.9029      1.00000
    108     -32.8976      1.00000
    109     -32.8882      1.00000
    110     -32.8869      1.00000
    111     -32.8844      1.00000
    112     -32.8803      1.00000
    113     -32.8779      1.00000
    114     -32.8709      1.00000
    115     -32.8611      1.00000
    116     -32.8577      1.00000
    117     -32.8554      1.00000
    118     -32.8485      1.00000
    119     -32.8426      1.00000
    120     -32.8157      1.00000
    121     -32.7929      1.00000
    122     -32.7731      1.00000
    123     -32.7688      1.00000
    124     -32.7649      1.00000
    125     -32.7178      1.00000
    126     -32.7118      1.00000
    127     -32.7028      1.00000
    128     -32.6939      1.00000
    129     -32.6886      1.00000
    130     -32.6857      1.00000
    131     -32.6774      1.00000
    132     -32.6749      1.00000
    133     -32.6703      1.00000
    134     -32.6628      1.00000
    135     -32.6371      1.00000
    136     -32.6298      1.00000
    137     -32.6145      1.00000
    138     -32.5985      1.00000
    139     -32.5722      1.00000
    140     -32.5600      1.00000
    141     -26.6052      1.00000
    142     -17.1676      1.00000
    143     -16.8092      1.00000
    144     -16.7979      1.00000
    145     -16.7681      1.00000
    146     -16.7020      1.00000
    147     -16.5837      1.00000
    148     -16.5732      1.00000
    149     -16.5216      1.00000
    150     -16.4989      1.00000
    151     -16.4673      1.00000
    152     -16.4264      1.00000
    153     -16.2784      1.00000
    154     -16.2362      1.00000
    155     -16.2199      1.00000
    156     -16.1224      1.00000
    157     -16.0989      1.00000
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    159     -15.9790      1.00000
    160     -15.9701      1.00000
    161     -15.9617      1.00000
    162     -15.9531      1.00000
    163     -15.9519      1.00000
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    165     -15.9095      1.00000
    166     -15.9059      1.00000
    167     -15.8973      1.00000
    168     -15.8837      1.00000
    169     -15.8727      1.00000
    170     -15.8648      1.00000
    171     -15.8564      1.00000
    172     -15.8474      1.00000
    173     -15.8404      1.00000
    174     -15.8304      1.00000
    175     -15.8103      1.00000
    176     -15.8045      1.00000
    177     -15.7790      1.00000
    178     -15.7511      1.00000
    179     -15.6976      1.00000
    180     -15.6672      1.00000
    181     -15.6603      1.00000
    182     -15.6471      1.00000
    183     -15.6397      1.00000
    184     -15.6321      1.00000
    185     -15.6284      1.00000
    186     -15.6050      1.00000
    187     -15.5778      1.00000
    188     -15.5618      1.00000
    189     -15.5551      1.00000
    190     -15.5439      1.00000
    191     -15.5307      1.00000
    192     -15.5271      1.00000
    193     -15.5159      1.00000
    194     -15.4980      1.00000
    195     -15.4835      1.00000
    196     -15.4757      1.00000
    197     -15.4646      1.00000
    198     -15.4570      1.00000
    199     -15.4456      1.00000
    200     -15.4370      1.00000
    201     -15.4279      1.00000
    202     -15.4117      1.00000
    203     -15.4005      1.00000
    204     -15.3706      1.00000
    205     -15.3459      1.00000
    206     -15.3321      1.00000
    207     -15.3008      1.00000
    208     -15.1707      1.00000
    209     -15.1077      1.00000
    210     -15.0731      1.00000
    211     -15.0437      1.00000
    212     -13.2766      1.00000
    213      -6.4854      1.00000
    214      -6.1077      1.00000
    215      -4.3077      1.00000
    216      -3.0487      1.00000
    217      -3.0163      1.00000
    218      -3.0143      1.00000
    219      -2.9841      1.00000
    220      -2.9787      1.00000
    221      -2.9678      1.00000
    222      -2.9662      1.00000
    223      -2.9562      1.00000
    224      -2.9227      1.00000
    225      -2.9029      1.00000
    226      -2.8994      1.00000
    227      -2.8858      1.00000
    228      -2.8483      1.00000
    229      -2.8455      1.00000
    230      -2.8404      1.00000
    231      -2.8005      1.00000
    232      -2.7696      1.00000
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    235      -2.6400      1.00000
    236      -2.5141      1.00000
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    238      -2.4306      1.00000
    239      -2.3741      1.00000
    240      -2.3696      1.00000
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    242      -2.3184      1.00000
    243      -2.2628      1.00000
    244      -2.1702      1.00000
    245      -2.1482      1.00000
    246      -2.1323      1.00000
    247      -2.0923      1.00000
    248      -1.9840      1.00000
    249      -1.9790      1.00000
    250      -1.9778      1.00000
    251      -1.9331      1.00000
    252      -1.9292      1.00000
    253      -1.9211      1.00000
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    255      -1.9065      1.00000
    256      -1.9023      1.00000
    257      -1.8875      1.00000
    258      -1.8818      1.00000
    259      -1.8646      1.00000
    260      -1.8565      1.00000
    261      -1.8307      1.00000
    262      -1.8109      1.00000
    263      -1.7806      1.00000
    264      -1.7763      1.00000
    265      -1.7608      1.00000
    266      -1.7418      1.00000
    267      -1.7190      1.00000
    268      -1.7098      1.00000
    269      -1.7014      1.00000
    270      -1.6635      1.00000
    271      -1.6514      1.00000
    272      -1.6409      1.00000
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    274      -1.6091      1.00000
    275      -1.5945      1.00000
    276      -1.5754      1.00000
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    279      -1.4383      1.00000
    280      -1.4233      1.00000
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    283      -1.3539      1.00000
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    289      -1.2322      1.00000
    290      -1.2248      1.00000
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    292      -1.2116      1.00000
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    297      -1.1284      1.00000
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    300      -1.1003      1.00000
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    473       7.5121      0.00000
    474       7.5399      0.00000
    475       7.5552      0.00000
    476       7.5622      0.00000
    477       7.5756      0.00000
    478       7.5959      0.00000
    479       7.6052      0.00000
    480       7.6100      0.00000
    481       7.6221      0.00000
    482       7.6276      0.00000
    483       7.6654      0.00000
    484       7.6747      0.00000
    485       7.6903      0.00000
    486       7.7193      0.00000
    487       7.7382      0.00000
    488       7.7637      0.00000
    489       7.7798      0.00000
    490       7.8671      0.00000
    491       7.8752      0.00000
    492       7.8798      0.00000
    493       7.8855      0.00000
    494       7.9096      0.00000
    495       7.9180      0.00000
    496       7.9526      0.00000
    497       7.9631      0.00000
    498       7.9681      0.00000
    499       7.9816      0.00000
    500       7.9935      0.00000
    501       8.0171      0.00000
    502       8.0417      0.00000
    503       8.0565      0.00000
    504       8.1061      0.00000
    505       8.1698      0.00000
    506       8.2446      0.00000
    507       8.2815      0.00000
    508       8.2869      0.00000
    509       8.3015      0.00000
    510       8.3428      0.00000
    511       8.3441      0.00000
    512       8.3793      0.00000
    513       8.3833      0.00000
    514       8.3883      0.00000
    515       8.4090      0.00000
    516       8.4280      0.00000
    517       8.4604      0.00000
    518       8.4745      0.00000
    519       8.4843      0.00000
    520       8.5044      0.00000
    521       8.5754      0.00000
    522       8.5952      0.00000
    523       8.5970      0.00000
    524       8.6558      0.00000
    525       8.6604      0.00000
    526       8.7339      0.00000
    527       8.8293      0.00000
    528       8.8459      0.00000
    529       8.8791      0.00000
    530       8.9007      0.00000
    531       8.9492      0.00000
    532       8.9824      0.00000
    533       9.0096      0.00000
    534       9.0268      0.00000
    535       9.0554      0.00000
    536       9.1121      0.00000
    537       9.1545      0.00000
    538       9.1910      0.00000
    539       9.1950      0.00000
    540       9.2211      0.00000
    541       9.2330      0.00000
    542       9.2640      0.00000
    543       9.2741      0.00000
    544       9.3523      0.00000
    545       9.3633      0.00000
    546       9.4987      0.00000
    547       9.5315      0.00000
    548       9.6904      0.00000
    549       9.7124      0.00000
    550       9.7851      0.00000
    551       9.8216      0.00000
    552       9.8247      0.00000
    553       9.8523      0.00000
    554       9.8885      0.00000
    555       9.9014      0.00000
    556       9.9194      0.00000
    557       9.9377      0.00000
    558       9.9647      0.00000
    559       9.9841      0.00000
    560      10.0137      0.00000
    561      10.0638      0.00000
    562      10.0684      0.00000
    563      10.0951      0.00000
    564      10.1439      0.00000
    565      10.1602      0.00000
    566      10.1980      0.00000
    567      10.2135      0.00000
    568      10.2280      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.131   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.104   0.042  -0.005   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.005  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.130   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.130   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.103   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.154   0.003   0.001   7.544
 -0.028   0.002   7.507  -0.030   0.003   6.414   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.544  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.045   0.518  -0.294   0.009  -0.313   0.029  -0.323   0.194
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.454   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.054  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.313  -0.013  -0.035  -0.007   0.007
 -0.003  -0.045   0.005   0.002   0.020   0.029   0.010   0.045   3.166  -0.068   0.077   0.586   0.180  -1.890   0.040  -0.053
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.068   4.299  -0.608  -0.049  -1.336   0.040  -2.675   0.379
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.054  -0.010   0.077  -0.608   8.543   0.053   0.521  -0.054   0.376  -5.564
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.049   0.053   3.260   0.057  -0.374   0.029  -0.036
 -0.032  -0.313   0.094   0.062  -0.003   0.453   0.301  -0.013   0.180  -1.336   0.521   0.057  10.455  -0.124   0.869  -0.360
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.890   0.040  -0.054  -0.374  -0.124   1.133  -0.026   0.037
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.040  -2.675   0.376   0.029   0.869  -0.026   1.691  -0.247
  0.014   0.194  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.053   0.379  -5.564  -0.036  -0.360   0.037  -0.247   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.376   0.029  -0.036  -2.071  -0.038   0.243  -0.018   0.025
  0.027   0.197  -0.079  -0.055   0.003  -0.287  -0.208   0.008  -0.124   0.866  -0.362  -0.038  -6.931   0.086  -0.582   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.326   1.770  10.348
   10        2.235   6.315   1.675  10.225
   11        2.230   6.302   1.672  10.204
   12        2.230   6.321   1.627  10.177
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.617  10.166
   17        2.230   6.319   1.619  10.168
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.326   1.631  10.191
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.169
   29        2.230   6.320   1.626  10.177
   30        2.231   6.302   1.679  10.213
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.231   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.347   0.000   4.966
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.529   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.343   0.000   4.963
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.128
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.298  57.820 725.950



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1215: real time    0.1228
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  114.1213: real time  115.9212
    FORNL :  cpu time    0.7936: real time    0.8220
    STRESS:  cpu time    2.3808: real time    2.3983
    FORCOR:  cpu time    0.3439: real time    0.3443
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21475.76940-21474.90862-14974.86402   210.55143   314.46700   303.46071
  Hartree  7279.38837  7282.25005 11515.41480    88.41137   195.01616   189.41285
  E(xc)   -3311.05060 -3311.05202 -3309.95456     0.37524     0.23308     0.21938
  Local     -85.83102   -90.10459-10769.86229  -275.51481  -501.31290  -485.09770
  n-local -1039.65982 -1039.49015 -1036.34477    -2.52011    -2.48509    -2.46069
  augment  2306.36657  2306.32388  2302.07039    -1.31937     0.29065     0.29402
  Kinetic 15836.61553 15836.35811 15789.43219   -19.29053    -4.05816    -3.70271
  Fock    -2681.60238 -2681.45410 -2681.29278    -0.65700    -1.05390    -1.03570
  -------------------------------------------------------------------------------------
  Total      -2.29954    -2.83422     3.84219     0.03622     1.09683     1.09016
  in kB      -3.00064    -3.69834     5.01363     0.04726     1.43125     1.42254
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.886E+02 -.419E+01   0.115E+02 -.894E+02 0.445E+01   0.904E-01 -.268E+01 -.549E+00   0.600E-03 -.147E-02 0.123E-02
   0.146E+02 -.193E+03 0.166E+02   -.147E+02 0.190E+03 -.181E+02   -.562E-01 -.208E+01 -.157E+01   0.130E-03 -.385E-02 0.110E-02
   0.192E+03 -.162E+02 -.178E+02   -.189E+03 0.164E+02 0.194E+02   0.203E+01 0.345E-01 0.156E+01   0.342E-02 -.468E-02 -.251E-02
   0.316E+02 0.531E+02 0.219E+01   -.317E+02 -.531E+02 -.218E+01   0.444E-01 -.248E-01 0.102E+00   0.328E-02 0.593E-03 -.213E-02
   0.449E+02 -.447E+02 0.553E+00   -.447E+02 0.445E+02 -.573E+00   0.329E+00 -.293E+00 0.363E-01   0.141E-02 0.565E-03 0.194E-02
   -.897E+02 0.975E+01 0.205E+01   0.905E+02 -.975E+01 -.246E+01   0.261E+01 -.442E-01 0.493E+00   0.118E-02 0.443E-03 -.201E-02
   -.179E+02 0.154E+02 0.105E+01   0.182E+02 -.157E+02 -.102E+01   0.293E+00 -.292E+00 0.377E-01   -.406E-02 -.306E-02 -.661E-03
   -.529E+02 -.297E+02 -.119E+01   0.530E+02 0.297E+02 0.114E+01   0.311E-01 0.250E-01 -.547E-01   -.837E-04 -.360E-02 0.159E-02
   0.146E+02 0.972E+01 -.294E+03   -.150E+02 -.894E+01 0.292E+03   -.360E+00 0.151E+01 -.157E+01   0.289E-03 0.509E-03 -.949E-03
   -.186E+01 0.782E+02 -.149E+03   0.172E+01 -.801E+02 0.150E+03   -.990E-01 -.170E+01 0.118E+01   0.153E-02 -.477E-02 0.569E-02
   -.116E+01 -.104E+03 -.413E+02   0.884E+00 0.101E+03 0.403E+02   -.226E+00 -.232E+01 -.139E+00   -.164E-02 -.106E-02 0.150E-02
   0.461E+02 -.308E+02 -.446E+02   -.460E+02 0.308E+02 0.448E+02   -.151E+00 0.703E-02 0.138E+00   0.356E-02 -.311E-02 0.178E-02
   0.439E+02 0.293E+02 -.621E+02   -.441E+02 -.294E+02 0.618E+02   -.808E-02 -.164E+00 -.345E+00   0.138E-02 -.336E-02 0.343E-02
   0.233E+02 0.489E+01 -.185E+02   -.232E+02 -.491E+01 0.184E+02   0.101E-01 -.916E-01 -.289E-01   -.915E-02 -.159E-02 0.193E-02
   -.475E+02 -.212E+02 -.293E+02   0.474E+02 0.212E+02 0.298E+02   -.212E-01 -.171E-02 0.354E+00   0.298E-02 -.151E-02 0.145E-02
   -.210E+02 0.214E+02 -.324E+02   0.212E+02 -.216E+02 0.322E+02   0.116E+00 -.127E+00 -.110E+00   0.685E-02 -.684E-04 0.396E-03
   -.251E+02 -.123E-01 -.112E+02   0.252E+02 0.433E-01 0.112E+02   -.105E+00 -.116E+00 0.116E+00   -.786E-02 -.237E-02 -.269E-03
   0.299E+02 -.313E+02 -.294E+00   -.291E+02 0.304E+02 0.288E+00   0.603E+00 -.617E+00 -.554E-01   -.659E-03 0.643E-02 -.219E-02
   -.630E+00 0.196E+02 0.548E+01   0.672E-01 -.187E+02 -.507E+01   -.928E+00 0.594E+00 0.284E+00   -.166E-02 0.469E-02 0.667E-03
   0.243E+02 -.471E+01 -.479E+01   -.242E+02 0.466E+01 0.476E+01   0.939E-01 -.118E+00 0.930E-01   -.175E-02 -.150E-03 -.582E-02
   0.649E+01 -.233E+02 0.376E+01   -.646E+01 0.233E+02 -.370E+01   0.135E+00 -.575E-01 -.172E+00   0.858E-03 -.697E-03 0.135E-03
   0.258E+01 0.227E+02 0.175E+02   -.269E+01 -.225E+02 -.174E+02   -.146E+00 0.178E+00 0.165E+00   -.104E-02 -.142E-02 0.341E-02
   0.183E+01 0.249E+00 0.280E+00   -.171E+01 -.372E+00 -.257E+00   0.104E+00 -.173E-01 0.130E-01   -.247E-02 0.137E-02 0.768E-04
   -.186E+02 -.779E+00 -.498E+01   0.177E+02 0.136E+01 0.458E+01   -.655E+00 0.803E+00 -.258E+00   0.280E-02 -.957E-03 -.204E-02
   -.255E+01 0.316E+01 0.908E-01   0.276E+01 -.339E+01 -.929E-01   0.157E+00 -.212E+00 0.192E-03   0.654E-02 0.169E-03 -.267E-02
   -.226E+02 -.156E+01 -.179E+02   0.224E+02 0.162E+01 0.177E+02   -.171E+00 0.553E-01 -.163E+00   -.384E-02 0.414E-03 0.154E-02
   -.109E+02 -.150E+02 0.294E+03   0.101E+02 0.155E+02 -.292E+03   -.146E+01 0.320E+00 0.148E+01   0.982E-03 -.175E-02 -.182E-02
   0.204E+02 0.489E+02 0.315E+02   -.204E+02 -.488E+02 -.319E+02   0.374E-01 0.193E-01 -.349E+00   -.185E-02 0.377E-02 -.107E-02
   0.293E+02 -.466E+02 0.451E+02   -.293E+02 0.465E+02 -.453E+02   -.277E-01 0.799E-01 -.143E+00   -.368E-02 0.349E-02 0.331E-03
   0.109E+03 0.637E+00 0.406E+02   -.106E+03 -.392E+00 -.396E+02   0.246E+01 0.224E+00 0.815E-01   0.154E-02 -.270E-03 -.173E-02
   -.171E-01 0.251E+02 0.986E+01   0.364E-01 -.251E+02 -.988E+01   0.135E+00 0.475E-01 -.144E+00   -.404E-02 0.179E-04 -.100E-02
   -.499E+01 -.245E+02 0.177E+02   0.501E+01 0.243E+02 -.177E+02   0.441E-01 -.108E+00 -.113E-02   -.282E-02 0.247E-02 -.106E-02
   -.823E+02 0.186E+01 0.147E+03   0.843E+02 -.169E+01 -.148E+03   0.167E+01 0.842E-01 -.124E+01   0.914E-04 0.366E-02 -.723E-02
   -.214E+02 0.209E+02 0.323E+02   0.215E+02 -.211E+02 -.322E+02   0.266E+00 -.178E+00 0.769E-01   -.130E-02 0.624E-03 -.240E-02
   -.300E+02 -.390E+02 0.626E+02   0.301E+02 0.392E+02 -.624E+02   0.135E+00 0.116E+00 0.392E+00   -.522E-02 0.574E-02 -.696E-03
   0.897E+01 0.951E+01 -.134E+03   -.924E+01 -.870E+01 0.138E+03   0.238E+00 -.733E+00 -.353E+01   0.889E-03 0.134E-02 0.514E-02
   0.850E+00 0.924E+02 0.773E+02   -.926E+00 -.101E+03 -.844E+02   0.608E-01 0.790E+01 0.622E+01   -.705E-03 -.197E-02 -.106E-02
   0.902E+01 -.377E+02 0.674E+02   -.902E+01 0.354E+02 -.757E+02   -.296E-04 0.204E+01 0.719E+01   0.189E-02 0.224E-02 -.442E-04
   0.507E+02 -.437E+01 0.629E+02   -.518E+02 0.435E+01 -.704E+02   0.997E+00 0.225E-01 0.656E+01   0.934E-03 -.123E-03 0.895E-03
   0.109E+02 0.184E+02 0.859E+02   -.106E+02 -.190E+02 -.931E+02   -.301E+00 0.525E+00 0.626E+01   -.346E-02 -.146E-02 0.194E-02
   0.777E+01 -.968E+01 0.881E+02   -.685E+01 0.947E+01 -.955E+02   -.797E+00 0.172E+00 0.643E+01   -.106E-02 -.162E-03 -.204E-02
   -.319E+02 0.424E+01 0.727E+02   0.320E+02 -.428E+01 -.796E+02   -.452E-01 0.292E-01 0.607E+01   0.164E-03 -.691E-03 -.803E-03
   -.112E+02 0.142E+02 0.939E+02   0.112E+02 -.148E+02 -.101E+03   -.447E-01 0.560E+00 0.644E+01   -.246E-02 -.251E-02 -.675E-03
   -.152E+02 -.118E+02 0.926E+02   0.148E+02 0.117E+02 -.100E+03   0.371E+00 0.129E+00 0.664E+01   -.440E-02 -.617E-03 -.127E-02
   0.182E+03 0.798E+02 -.759E+01   -.222E+03 -.117E+03 0.284E+01   0.352E+02 0.319E+02 0.411E+01   -.489E-04 0.290E-02 0.494E-02
   -.263E+02 0.276E+03 -.178E+03   0.271E+02 -.295E+03 0.190E+03   -.678E+00 0.165E+02 -.110E+02   0.134E-02 -.138E-02 -.539E-03
   -.939E+00 0.549E+02 -.744E+02   0.106E+01 -.647E+02 0.794E+02   -.997E-01 0.854E+01 -.443E+01   0.160E-02 0.234E-02 0.344E-03
   0.634E+02 -.302E+02 -.122E+03   -.659E+02 0.295E+02 0.129E+03   0.217E+01 0.633E+00 -.687E+01   0.159E-03 -.461E-03 -.168E-03
   0.843E+02 0.383E+02 -.121E+03   -.874E+02 -.378E+02 0.128E+03   0.272E+01 -.456E+00 -.618E+01   0.340E-02 0.127E-02 0.191E-02
   0.186E+02 0.865E+01 -.100E+03   -.194E+02 -.950E+01 0.108E+03   0.621E+00 0.745E+00 -.644E+01   -.158E-02 -.137E-02 0.194E-03
   -.335E+02 -.239E+02 -.108E+03   0.323E+02 0.245E+02 0.116E+03   0.103E+01 -.506E+00 -.673E+01   0.191E-02 -.262E-02 -.133E-02
   -.185E+02 0.282E+02 -.102E+03   0.175E+02 -.289E+02 0.109E+03   0.936E+00 0.597E+00 -.599E+01   0.116E-02 0.959E-03 -.164E-02
   -.156E+02 0.333E+01 -.106E+03   0.158E+02 -.398E+01 0.113E+03   -.128E+00 0.574E+00 -.673E+01   -.224E-02 0.505E-03 -.125E-02
   -.991E+01 -.933E+01 0.137E+03   0.903E+01 0.962E+01 -.142E+03   0.755E+00 -.259E+00 0.388E+01   0.336E-02 0.227E-02 -.118E-02
   -.631E+01 0.319E+02 -.706E+02   0.657E+01 -.320E+02 0.774E+02   -.220E+00 0.342E-01 -.590E+01   0.474E-03 0.981E-03 -.179E-02
   0.425E+01 -.493E+02 -.626E+02   -.427E+01 0.503E+02 0.701E+02   0.261E-01 -.917E+00 -.647E+01   -.130E-03 -.500E-03 -.254E-02
   0.356E+02 -.893E+01 -.670E+02   -.329E+02 0.888E+01 0.752E+02   -.232E+01 0.515E-01 -.717E+01   -.645E-03 0.154E-02 0.133E-02
   0.115E+02 0.162E+02 -.927E+02   -.113E+02 -.158E+02 0.100E+03   -.230E+00 -.336E+00 -.667E+01   0.131E-02 0.179E-02 0.134E-02
   0.111E+02 -.841E+01 -.889E+02   -.110E+02 0.752E+01 0.964E+02   -.767E-01 0.773E+00 -.650E+01   0.196E-02 0.118E-02 -.763E-03
   -.947E+02 -.110E+01 -.754E+02   0.104E+03 0.120E+01 0.823E+02   -.816E+01 -.860E-01 -.608E+01   0.260E-02 0.930E-03 -.115E-02
   -.167E+02 0.121E+02 -.953E+02   0.177E+02 -.123E+02 0.103E+03   -.804E+00 0.152E+00 -.660E+01   0.178E-02 0.219E-02 0.443E-03
   -.176E+02 -.104E+02 -.864E+02   0.182E+02 0.101E+02 0.937E+02   -.466E+00 0.270E+00 -.633E+01   0.431E-03 0.272E-02 -.186E-02
   -.834E+02 -.184E+03 0.979E+00   0.120E+03 0.224E+03 0.393E+01   -.321E+02 -.352E+02 -.424E+01   -.970E-03 -.422E-02 0.385E-02
   0.227E+02 0.341E+02 0.108E+03   -.232E+02 -.330E+02 -.115E+03   0.397E+00 -.102E+01 0.667E+01   -.184E-02 -.189E-02 0.124E-02
   0.295E+02 -.641E+02 0.121E+03   -.287E+02 0.667E+02 -.129E+03   -.656E+00 -.221E+01 0.686E+01   -.710E-03 0.989E-03 0.169E-03
   -.509E+02 0.134E+01 0.735E+02   0.604E+02 -.154E+01 -.785E+02   -.829E+01 0.176E+00 0.438E+01   0.832E-03 -.215E-02 -.612E-03
   -.430E+01 0.139E+02 0.106E+03   0.510E+01 -.139E+02 -.114E+03   -.693E+00 0.933E-02 0.679E+01   -.992E-03 0.522E-03 -.144E-03
   -.891E+01 -.183E+02 0.101E+03   0.982E+01 0.190E+02 -.109E+03   -.800E+00 -.611E+00 0.652E+01   -.172E-02 -.117E-02 -.335E-03
   -.275E+03 0.259E+02 0.178E+03   0.294E+03 -.267E+02 -.190E+03   -.164E+02 0.727E+00 0.110E+02   0.189E-02 0.109E-02 0.142E-02
   -.289E+02 0.191E+02 0.103E+03   0.297E+02 -.181E+02 -.110E+03   -.695E+00 -.854E+00 0.605E+01   0.261E-02 0.108E-02 0.991E-03
   -.384E+02 -.852E+02 0.120E+03   0.379E+02 0.885E+02 -.127E+03   0.408E+00 -.285E+01 0.613E+01   0.183E-02 -.497E-02 -.293E-02
   0.257E+01 -.477E+02 0.172E+03   -.177E+01 0.493E+02 -.181E+03   -.689E+00 -.141E+01 0.842E+01   0.263E-02 -.375E-04 -.118E-02
   -.134E+02 0.337E+02 0.162E+03   0.151E+02 -.333E+02 -.170E+03   -.153E+01 -.311E+00 0.666E+01   0.111E-02 0.497E-03 -.261E-02
   0.119E+02 0.151E+00 0.103E+03   -.121E+02 0.253E+00 -.110E+03   0.149E+00 -.348E+00 0.535E+01   -.176E-02 -.213E-02 0.131E-02
   0.336E+02 -.224E+02 0.125E+03   -.359E+02 0.225E+02 -.133E+03   0.198E+01 -.699E-01 0.705E+01   0.164E-02 0.261E-03 -.216E-02
   0.378E+02 0.149E+02 0.106E+03   -.403E+02 -.143E+02 -.113E+03   0.219E+01 -.529E+00 0.570E+01   0.184E-02 0.195E-02 -.973E-03
   -.102E+01 0.272E+01 0.103E+03   0.828E+00 -.281E+01 -.110E+03   0.167E+00 0.812E-01 0.605E+01   -.163E-02 -.237E-03 -.623E-03
   -.176E+02 -.321E+02 0.157E+03   0.167E+02 0.333E+02 -.166E+03   0.758E+00 -.100E+01 0.757E+01   0.253E-02 -.188E-02 0.444E-03
   -.433E+00 0.308E+02 0.128E+03   -.147E+01 -.314E+02 -.135E+03   0.167E+01 0.541E+00 0.555E+01   0.202E-02 0.150E-02 0.276E-03
   -.857E+01 0.534E+00 0.114E+03   0.849E+01 -.501E+00 -.122E+03   0.728E-01 -.174E-01 0.677E+01   -.145E-02 -.620E-04 0.782E-03
   -.196E+02 -.764E+01 -.133E+03   0.210E+02 0.814E+01 0.148E+03   -.124E+01 -.434E+00 -.128E+02   0.474E-03 -.300E-02 -.939E-03
   0.594E+01 0.649E+01 -.743E+02   -.579E+01 -.591E+01 0.791E+02   -.138E+00 -.500E+00 -.425E+01   -.210E-02 -.506E-03 -.212E-03
   0.119E+02 0.528E+01 -.879E+02   -.119E+02 -.653E+01 0.940E+02   0.171E-01 0.108E+01 -.540E+01   0.485E-03 -.148E-03 -.106E-03
   0.223E+02 -.731E+01 -.916E+02   -.232E+02 0.757E+01 0.997E+02   0.801E+00 -.228E+00 -.710E+01   0.109E-02 0.984E-03 0.233E-02
   -.528E+01 0.725E+01 -.915E+02   0.582E+01 -.702E+01 0.982E+02   -.478E+00 -.195E+00 -.583E+01   -.345E-02 0.920E-03 0.122E-03
   -.480E+01 -.306E+01 -.992E+02   0.516E+01 0.296E+01 0.107E+03   -.308E+00 0.854E-01 -.653E+01   -.136E-02 0.765E-03 0.787E-03
   0.146E+01 -.147E+02 -.639E+02   -.171E+01 0.161E+02 0.688E+02   0.220E+00 -.123E+01 -.423E+01   0.124E-03 0.133E-02 -.136E-02
   -.447E+01 0.103E+02 -.103E+03   0.442E+01 -.107E+02 0.111E+03   0.511E-01 0.395E+00 -.660E+01   0.103E-02 0.306E-03 0.232E-02
   -.682E+01 -.157E+02 -.116E+03   0.668E+01 0.171E+02 0.125E+03   0.115E+00 -.126E+01 -.781E+01   -.489E-03 0.141E-02 0.548E-03
   0.476E+02 -.332E+01 -.170E+03   -.493E+02 0.253E+01 0.180E+03   0.149E+01 0.687E+00 -.834E+01   -.567E-03 0.773E-03 -.657E-03
   0.304E+02 0.163E+02 -.158E+03   -.315E+02 -.154E+02 0.167E+03   0.946E+00 -.807E+00 -.766E+01   0.749E-03 -.186E-02 0.243E-02
   0.230E+02 -.323E+02 -.124E+03   -.233E+02 0.346E+02 0.132E+03   0.204E+00 -.195E+01 -.701E+01   -.217E-02 -.141E-02 0.159E-02
   0.100E+01 -.128E+02 -.103E+03   -.154E+01 0.131E+02 0.109E+03   0.475E+00 -.220E+00 -.529E+01   -.755E-03 -.167E-02 0.261E-03
   -.873E+00 0.878E+01 -.112E+03   0.884E+00 -.873E+01 0.120E+03   -.404E-02 -.404E-01 -.666E+01   -.220E-02 0.207E-03 -.166E-02
   -.790E+00 0.350E+00 -.103E+03   0.698E+00 -.930E-01 0.110E+03   0.701E-01 -.223E+00 -.610E+01   -.874E-03 -.172E-02 0.376E-02
   -.324E+02 0.125E+02 -.162E+03   0.320E+02 -.143E+02 0.170E+03   0.370E+00 0.151E+01 -.669E+01   0.312E-02 -.517E-03 0.214E-02
   -.306E+02 -.100E+01 -.129E+03   0.312E+02 0.292E+01 0.135E+03   -.514E+00 -.168E+01 -.556E+01   0.206E-02 -.162E-02 0.153E-02
   -.135E+02 -.358E+02 -.106E+03   0.128E+02 0.382E+02 0.112E+03   0.574E+00 -.210E+01 -.563E+01   -.153E-02 -.151E-02 -.455E-03
   0.746E+01 0.202E+02 0.135E+03   -.802E+01 -.217E+02 -.150E+03   0.489E+00 0.136E+01 0.128E+02   0.851E-03 0.476E-02 -.421E-03
   0.161E+02 -.308E+01 0.648E+02   -.177E+02 0.343E+01 -.697E+02   0.144E+01 -.305E+00 0.428E+01   0.173E-02 -.178E-03 0.153E-02
   0.603E+01 -.196E+02 0.921E+02   -.618E+01 0.203E+02 -.100E+03   0.139E+00 -.657E+00 0.709E+01   -.324E-03 0.137E-02 -.116E-02
   -.487E+01 -.112E+02 0.882E+02   0.609E+01 0.111E+02 -.943E+02   -.107E+01 0.914E-01 0.537E+01   0.252E-02 0.227E-02 -.134E-03
   0.192E+02 0.707E+01 0.116E+03   -.211E+02 -.691E+01 -.125E+03   0.159E+01 -.137E+00 0.777E+01   0.150E-02 0.905E-03 -.493E-03
   0.113E+01 0.611E+01 0.992E+02   -.819E+00 -.656E+01 -.107E+03   -.263E+00 0.395E+00 0.655E+01   -.270E-02 0.129E-02 -.778E-03
   -.522E+01 -.582E+01 0.730E+02   0.450E+01 0.567E+01 -.777E+02   0.626E+00 0.139E+00 0.415E+01   -.978E-03 -.669E-03 -.110E-02
   -.849E+01 0.627E+01 0.103E+03   0.870E+01 -.639E+01 -.111E+03   -.188E+00 0.107E+00 0.660E+01   -.921E-03 0.162E-02 0.542E-03
   -.834E+01 0.508E+01 0.909E+02   0.822E+01 -.556E+01 -.975E+02   0.972E-01 0.418E+00 0.579E+01   -.209E-02 0.105E-02 -.480E-03
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.277E+02 -.762E+00   0.188E-12 -.437E-12 0.115E-11   -.109E+02 0.111E+02 0.169E+00   -.404E-02 0.811E-03 -.283E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02282      5.49247      2.37732        -0.001302      0.004964      0.000705
      0.01289      9.19741      2.42670         0.004840      0.011984     -0.003476
      4.03550      1.89612      2.34763        -0.000839      0.005958     -0.005549
      3.78997      5.65491      2.39341         0.000587      0.002887     -0.004832
      3.80008      9.43281      2.38995        -0.009650     -0.005358     -0.005777
      7.73379      1.89364      2.39691        -0.009408     -0.002281     -0.008673
      7.58501      5.65074      2.39077         0.002860      0.004049      0.017858
      7.57806      9.44649      2.38669         0.007402     -0.016789     -0.012985
     11.27743      0.04019      9.31473         0.011809      0.017408      0.012289
     11.29591      3.59750      0.06775         0.007471      0.010934     -0.010497
     -0.01228      7.46636     -0.01275        -0.004612     -0.020776     -0.003910
      3.77692     -0.00040     -0.00623         0.001941     -0.002575     -0.015770
      3.76848      3.77637      9.55930        -0.001339      0.002561      0.006664
      3.78854      7.55142      0.00354        -0.009410     -0.006195      0.004644
      7.53130      0.00763      0.00278        -0.007984     -0.013580     -0.010074
      7.55931      3.77265     -0.00987         0.014138     -0.002227     -0.009683
      7.55386      7.55143      0.00933        -0.006621      0.009381      0.005117
      1.95905     11.26499      7.17765         0.005359      0.005541      0.004270
      1.83474      3.87789      7.25371        -0.004433     -0.002860      0.004158
      1.89992      7.56388      7.21268        -0.007062      0.011380     -0.008311
      5.65989      0.00933      7.14221        -0.003680     -0.005579      0.007895
      5.64938      3.79966      7.18897         0.008884      0.018805      0.010617
      5.67791      7.55468      7.17836         0.010191     -0.016416      0.005388
      9.34350      0.06208      7.10375         0.002853      0.004762      0.006445
      9.43873      3.77949      7.17765        -0.008838      0.014204      0.000208
      9.42968      7.56942      7.16493        -0.005196     -0.012594      0.001137
      1.86893      1.94520      5.03959        -0.000725      0.005861     -0.002209
      1.90756      5.69202      4.77721        -0.006335     -0.011273     -0.013119
      1.90787      9.44554      4.78341         0.004268      0.002423      0.001761
      5.77401      1.91838      4.79104         0.002750      0.004966      0.007941
      5.68428      5.67361      4.76802         0.004429     -0.003635      0.015062
      5.67879      9.43710      4.77269         0.001485     -0.003506      0.003092
      9.63706      1.92557      4.70620         0.001774      0.015278      0.007898
      9.46921      5.66131      4.78625        -0.003684     -0.001530      0.006685
      9.45561      9.45907      4.79804        -0.007423     -0.021513      0.003344
     11.28966      1.79886      0.09990        -0.004123     -0.022117      0.003331
     -0.00744      5.70892      0.35986        -0.005760      0.011342     -0.004783
     -0.00946      9.65282      0.64231         0.003194      0.001654     -0.000228
      3.79221      1.88910      0.36696        -0.001441      0.004185      0.006368
      3.79143      5.67366      0.41684        -0.010851     -0.000899     -0.001222
      3.82356      9.44312      0.41716        -0.003498     -0.008355      0.006503
      7.59832      1.89129      0.40502         0.002784     -0.002473      0.006699
      7.56511      5.67436      0.41024        -0.000903     -0.005619      0.006802
      7.53110      9.44331      0.41152        -0.002529     -0.001547      0.000396
      0.51410      0.53790      2.30025        -0.060884     -0.065564     -0.002224
      0.06361      3.78521      1.90322         0.000892     -0.008729      0.007443
      0.01428      7.49666      2.00309         0.002234     -0.012109     -0.011099
      3.74617      0.02277      1.96637        -0.000476     -0.005160     -0.005741
      3.73279      3.76008      1.97610        -0.000093     -0.010105      0.001865
      3.76513      7.55948      1.98837        -0.002616      0.003833     -0.002401
      7.56444      0.00374      1.96338         0.001886      0.015227      0.005222
      7.58111      3.78131      1.97969         0.003881     -0.014590     -0.002459
      7.58226      7.56095      1.98803        -0.002489     -0.000322      0.005150
      0.11516      1.93299      4.65919        -0.011556      0.000344      0.003508
      0.02258      5.62616      4.37544         0.001983     -0.001683     -0.005127
      0.02051      9.43191      4.40984         0.001903      0.002230      0.006541
      3.56492      1.91320      4.12477         0.008016      0.005925     -0.010446
      3.79002      5.69530      4.36735        -0.004924      0.006138     -0.003311
      3.78806      9.40435      4.36013         0.002698      0.003315      0.001869
      7.52541      1.91602      4.42511         0.012258      0.001259     -0.001640
      7.55888      5.65787      4.36728         0.004875      0.007125     -0.005965
      7.55885      9.43923      4.36153        -0.006455      0.001511     -0.000660
      1.35839      1.38065      2.44779         0.068707      0.058841      0.020804
      1.90769      5.66218      2.81401         0.011441     -0.001940      0.006235
      1.88643      9.48614      2.81118         0.009399     -0.001237      0.004216
      5.73641      1.89307      2.78122        -0.003222     -0.001157      0.002616
      5.67179      5.65520      2.79070         0.007337     -0.008371     -0.008867
      5.67242      9.46642      2.79018        -0.005561      0.000388      0.000686
      9.44112      1.84273      2.87226         0.006649      0.000320     -0.003939
      9.45401      5.64397      2.80008        -0.009119      0.003404     -0.010345
      9.47207      9.50634      2.80015        -0.007611     -0.002164      0.005825
      1.94955     -0.00671      5.22988         0.005433     -0.009949     -0.003538
      1.95166      3.83140      5.26627         0.010391      0.002289     -0.000246
      1.89506      7.55908      5.21217        -0.001484      0.002520      0.007300
      5.60597      0.01643      5.17084         0.002774      0.013212     -0.009598
      5.60078      3.78449      5.18201         0.005158     -0.019035     -0.001626
      5.67477      7.55577      5.19148        -0.005990      0.003704      0.002279
      9.43963      0.02299      5.16574         0.003841      0.007686      0.002024
      9.43837      3.78749      5.19436         0.004417     -0.005419     -0.003973
      9.45405      7.55519      5.18298        -0.002157      0.014100     -0.003718
      1.95088      1.90220      6.86823         0.005735      0.001694      0.009013
      1.88418      5.70846      6.81243        -0.006018      0.001621     -0.000578
      1.92468      9.42612      6.78294        -0.006007     -0.009717     -0.013561
      5.64421      1.90393      6.74557         0.005980      0.007019     -0.011939
      5.68896      5.67101      6.75814        -0.010054      0.011922     -0.001810
      5.68372      9.43994      6.75001        -0.000937      0.001294     -0.006290
      9.43065      1.90137      6.79870         0.005426     -0.006152     -0.010050
      9.44023      5.68173      6.76114         0.006273      0.002709      0.009103
      9.40383      9.44264      6.73977        -0.001503      0.010162     -0.003784
      1.91002     -0.04230      9.12971        -0.003945      0.002111     -0.009850
      1.88016      3.79303      9.18997         0.008717     -0.003738     -0.003443
      1.89130      7.62453      9.18673        -0.013471     -0.001835     -0.011171
      5.66662      0.01920      9.14428         0.005911     -0.003257     -0.006083
      5.66848      3.77898      9.17369         0.001592      0.001019     -0.001718
      5.67381      7.56036      9.16259        -0.016907     -0.001380      0.008712
      9.39242     11.27866      9.09161         0.000348     -0.005423     -0.003401
      9.43463      3.79537      9.16130        -0.006969     -0.000094      0.005240
      9.44408      7.62756      9.17414        -0.000862     -0.003206      0.003931
      0.00083     11.26982      7.48945         0.000818      0.002043     -0.012533
     -0.00094      3.79785      7.55626         0.017769     -0.000945      0.000591
      0.00220      7.57728      7.61214         0.008412      0.007125      0.005535
      3.79898     11.29855      7.57461        -0.010301      0.008330      0.003359
      3.78270      3.82400      7.61576        -0.007027     -0.005098      0.008889
      3.78809      7.54158      7.60555         0.004505      0.006545      0.004825
      7.51597      0.02180      7.54319         0.007784      0.002425      0.000759
      7.54133      3.78205      7.59433        -0.005595      0.005957      0.006907
      7.55842      7.54205      7.59800        -0.012577      0.002206      0.000506
 -----------------------------------------------------------------------------------
    total drift:                               -0.049144     -0.096715     -0.121869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28346865 eV

  energy  without entropy=    -1176.28346865  energy(sigma->0) =    -1176.28346865
 
 d Force = 0.2310636E-04[ 0.118E-04, 0.344E-04]  d Energy = 0.2029516E-04 0.281E-05
 d Force =-0.1046226E+00[-0.105E+00,-0.104E+00]  d Ewald  =-0.1046236E+00 0.992E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7853: real time    2.7860


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0481
    FEWALD:  cpu time    0.0025: real time    0.0025

 real space projection operators:
  total allocation   :      26263.33 KBytes
  max/ min on nodes  :       2202.17       2180.06

    ORTHCH:  cpu time    0.3099: real time    0.3100
     LOOP+:  cpu time  369.8933: real time  378.8042


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3163: real time    0.3170
    SETDIJ:  cpu time    2.4500: real time    2.4513
     EDDAV:  cpu time   58.0795: real time   59.3578
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.1211: real time    0.1245
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.9703: real time   62.2544

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.4516007E-03  (-0.2791807E-02)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9821620 magnetization       0.0002334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.40936262
  -Hartree energ DENC   =    -26076.73107835
  -exchange      EXHF   =      2658.01263991
  -V(xc)+E(xc)   XCENC  =      3214.40892785
  PAW double counting   =    104465.03666113  -103504.63201357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78591392
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28301669 eV

  energy without entropy =    -1176.28301669  energy(sigma->0) =    -1176.28301669
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3233: real time    0.3318
    SETDIJ:  cpu time    2.4093: real time    2.4414
     EDDAV:  cpu time   58.2179: real time   58.6078
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1216
    MIXING:  cpu time    0.0015: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0743: real time   61.5047

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.5711245E-03  (-0.2973698E-03)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9821029 magnetization       0.0002290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.40936262
  -Hartree energ DENC   =    -26076.70919197
  -exchange      EXHF   =      2658.00863171
  -V(xc)+E(xc)   XCENC  =      3214.40791271
  PAW double counting   =    104464.79699731  -103504.39489443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80080341
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28358781 eV

  energy without entropy =    -1176.28358781  energy(sigma->0) =    -1176.28358781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3186
    SETDIJ:  cpu time    2.3370: real time    2.4640
     EDDAV:  cpu time   59.3173: real time   60.1725
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0939: real time   63.0768

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.4404696E-04  (-0.2757067E-04)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9820613 magnetization       0.0002228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.40936262
  -Hartree energ DENC   =    -26076.69158122
  -exchange      EXHF   =      2658.00908447
  -V(xc)+E(xc)   XCENC  =      3214.40746298
  PAW double counting   =    104464.56038786  -103504.15954452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81720169
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28363186 eV

  energy without entropy =    -1176.28363186  energy(sigma->0) =    -1176.28363186
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3180: real time    0.3191
    SETDIJ:  cpu time    2.4343: real time    2.4367
     EDDAV:  cpu time   56.8138: real time   57.8614
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.5670: real time   60.6180

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1136941E-05  (-0.1131183E-05)
 number of electron     851.9999975 magnetization      -0.0000000
 augmentation part      163.9820613 magnetization       0.0002228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.40936262
  -Hartree energ DENC   =    -26076.68486711
  -exchange      EXHF   =      2658.00940649
  -V(xc)+E(xc)   XCENC  =      3214.40734893
  PAW double counting   =    104464.42518073  -103504.02411071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82434932
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28363072 eV

  energy without entropy =    -1176.28363072  energy(sigma->0) =    -1176.28363072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0869       2 -72.0706       3 -72.0802       4 -72.4810       5 -72.5197
       6 -72.1023       7 -72.4353       8 -72.4822       9 -72.0325      10 -72.0401
      11 -72.4206      12 -72.4923      13 -72.4308      14 -72.4997      15 -72.4550
      16 -72.4066      17 -72.4522      18 -72.4656      19 -72.3570      20 -72.4709
      21 -72.4701      22 -72.4638      23 -72.5172      24 -72.3651      25 -72.3709
      26 -72.4646      27 -72.0194      28 -72.4520      29 -72.4976      30 -72.4104
      31 -72.4505      32 -72.5019      33 -72.0511      34 -72.3992      35 -72.4307
      36 -63.8570      37 -64.0956      38 -64.1378      39 -64.1417      40 -64.1627
      41 -64.1797      42 -64.0827      43 -64.1074      44 -64.1073      45 -68.9184
      46 -63.8937      47 -64.6593      48 -64.2032      49 -64.1502      50 -64.1748
      51 -64.1394      52 -64.0965      53 -64.1163      54 -63.8681      55 -64.0780
      56 -64.1427      57 -64.1414      58 -64.1143      59 -64.1883      60 -64.1230
      61 -64.1010      62 -64.1678      63 -68.9184      64 -64.1305      65 -64.1953
      66 -64.6790      67 -64.1232      68 -64.1842      69 -63.9025      70 -64.0910
      71 -64.1506      72 -64.2011      73 -64.1407      74 -64.1384      75 -64.1777
      76 -64.1462      77 -64.1552      78 -64.1214      79 -64.0248      80 -64.0729
      81 -64.4218      82 -64.2451      83 -64.3182      84 -64.1998      85 -64.1594
      86 -64.1891      87 -63.9744      88 -64.0531      89 -64.0973      90 -64.1934
      91 -64.1076      92 -64.1773      93 -64.1255      94 -64.0869      95 -64.1522
      96 -64.1542      97 -64.0207      98 -64.1383      99 -64.4307     100 -63.9819
     101 -64.1962     102 -64.3183     103 -64.0909     104 -64.1840     105 -64.2528
     106 -64.0559     107 -64.1683
 
 
 
 E-fermi :   2.3964     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3964039467

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4918      1.00000
      2     -58.4800      1.00000
      3     -58.4680      1.00000
      4     -58.4667      1.00000
      5     -58.4614      1.00000
      6     -58.4575      1.00000
      7     -58.4448      1.00000
      8     -58.4443      1.00000
      9     -58.4434      1.00000
     10     -58.4387      1.00000
     11     -58.4364      1.00000
     12     -58.4293      1.00000
     13     -58.4286      1.00000
     14     -58.4141      1.00000
     15     -58.4128      1.00000
     16     -58.4110      1.00000
     17     -58.4084      1.00000
     18     -58.3993      1.00000
     19     -58.3951      1.00000
     20     -58.3936      1.00000
     21     -58.3923      1.00000
     22     -58.3912      1.00000
     23     -58.3654      1.00000
     24     -58.3592      1.00000
     25     -58.3413      1.00000
     26     -58.3334      1.00000
     27     -58.3244      1.00000
     28     -58.1297      1.00000
     29     -58.1214      1.00000
     30     -58.1009      1.00000
     31     -58.0872      1.00000
     32     -58.0698      1.00000
     33     -58.0592      1.00000
     34     -58.0351      1.00000
     35     -58.0223      1.00000
     36     -33.3144      1.00000
     37     -33.2908      1.00000
     38     -33.2791      1.00000
     39     -33.2605      1.00000
     40     -33.2577      1.00000
     41     -33.2558      1.00000
     42     -33.2335      1.00000
     43     -33.2293      1.00000
     44     -33.2103      1.00000
     45     -33.2092      1.00000
     46     -33.2046      1.00000
     47     -33.2038      1.00000
     48     -33.1992      1.00000
     49     -33.1915      1.00000
     50     -33.1844      1.00000
     51     -33.1702      1.00000
     52     -33.1641      1.00000
     53     -33.1604      1.00000
     54     -33.1496      1.00000
     55     -33.1394      1.00000
     56     -33.1323      1.00000
     57     -33.1226      1.00000
     58     -33.1187      1.00000
     59     -33.1172      1.00000
     60     -33.1126      1.00000
     61     -33.1079      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0906      1.00000
     65     -33.0866      1.00000
     66     -33.0834      1.00000
     67     -33.0727      1.00000
     68     -33.0697      1.00000
     69     -33.0683      1.00000
     70     -33.0650      1.00000
     71     -33.0641      1.00000
     72     -33.0528      1.00000
     73     -33.0509      1.00000
     74     -33.0491      1.00000
     75     -33.0448      1.00000
     76     -33.0391      1.00000
     77     -33.0366      1.00000
     78     -33.0330      1.00000
     79     -33.0291      1.00000
     80     -33.0272      1.00000
     81     -33.0229      1.00000
     82     -33.0223      1.00000
     83     -33.0146      1.00000
     84     -33.0106      1.00000
     85     -33.0071      1.00000
     86     -32.9993      1.00000
     87     -32.9972      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9867      1.00000
     91     -32.9782      1.00000
     92     -32.9708      1.00000
     93     -32.9660      1.00000
     94     -32.9592      1.00000
     95     -32.9576      1.00000
     96     -32.9477      1.00000
     97     -32.9466      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9348      1.00000
    101     -32.9296      1.00000
    102     -32.9227      1.00000
    103     -32.9177      1.00000
    104     -32.9149      1.00000
    105     -32.9133      1.00000
    106     -32.9045      1.00000
    107     -32.9031      1.00000
    108     -32.8981      1.00000
    109     -32.8881      1.00000
    110     -32.8869      1.00000
    111     -32.8843      1.00000
    112     -32.8805      1.00000
    113     -32.8779      1.00000
    114     -32.8706      1.00000
    115     -32.8622      1.00000
    116     -32.8579      1.00000
    117     -32.8554      1.00000
    118     -32.8486      1.00000
    119     -32.8429      1.00000
    120     -32.8165      1.00000
    121     -32.7918      1.00000
    122     -32.7729      1.00000
    123     -32.7685      1.00000
    124     -32.7644      1.00000
    125     -32.7181      1.00000
    126     -32.7112      1.00000
    127     -32.7028      1.00000
    128     -32.6933      1.00000
    129     -32.6898      1.00000
    130     -32.6855      1.00000
    131     -32.6772      1.00000
    132     -32.6746      1.00000
    133     -32.6706      1.00000
    134     -32.6624      1.00000
    135     -32.6382      1.00000
    136     -32.6284      1.00000
    137     -32.6149      1.00000
    138     -32.5979      1.00000
    139     -32.5734      1.00000
    140     -32.5594      1.00000
    141     -26.5921      1.00000
    142     -17.1676      1.00000
    143     -16.8091      1.00000
    144     -16.7980      1.00000
    145     -16.7679      1.00000
    146     -16.7020      1.00000
    147     -16.5838      1.00000
    148     -16.5730      1.00000
    149     -16.5217      1.00000
    150     -16.4990      1.00000
    151     -16.4673      1.00000
    152     -16.4268      1.00000
    153     -16.2784      1.00000
    154     -16.2361      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0988      1.00000
    158     -16.0508      1.00000
    159     -15.9793      1.00000
    160     -15.9697      1.00000
    161     -15.9616      1.00000
    162     -15.9532      1.00000
    163     -15.9517      1.00000
    164     -15.9454      1.00000
    165     -15.9093      1.00000
    166     -15.9060      1.00000
    167     -15.8973      1.00000
    168     -15.8840      1.00000
    169     -15.8726      1.00000
    170     -15.8646      1.00000
    171     -15.8561      1.00000
    172     -15.8472      1.00000
    173     -15.8407      1.00000
    174     -15.8302      1.00000
    175     -15.8102      1.00000
    176     -15.8049      1.00000
    177     -15.7793      1.00000
    178     -15.7510      1.00000
    179     -15.6973      1.00000
    180     -15.6671      1.00000
    181     -15.6602      1.00000
    182     -15.6474      1.00000
    183     -15.6396      1.00000
    184     -15.6321      1.00000
    185     -15.6280      1.00000
    186     -15.6052      1.00000
    187     -15.5778      1.00000
    188     -15.5621      1.00000
    189     -15.5552      1.00000
    190     -15.5436      1.00000
    191     -15.5309      1.00000
    192     -15.5267      1.00000
    193     -15.5158      1.00000
    194     -15.4982      1.00000
    195     -15.4836      1.00000
    196     -15.4758      1.00000
    197     -15.4650      1.00000
    198     -15.4570      1.00000
    199     -15.4456      1.00000
    200     -15.4370      1.00000
    201     -15.4283      1.00000
    202     -15.4111      1.00000
    203     -15.4003      1.00000
    204     -15.3709      1.00000
    205     -15.3461      1.00000
    206     -15.3321      1.00000
    207     -15.3012      1.00000
    208     -15.1695      1.00000
    209     -15.1050      1.00000
    210     -15.0735      1.00000
    211     -15.0472      1.00000
    212     -13.2809      1.00000
    213      -6.4724      1.00000
    214      -6.1031      1.00000
    215      -4.3141      1.00000
    216      -3.0484      1.00000
    217      -3.0162      1.00000
    218      -3.0141      1.00000
    219      -2.9837      1.00000
    220      -2.9786      1.00000
    221      -2.9678      1.00000
    222      -2.9658      1.00000
    223      -2.9561      1.00000
    224      -2.9226      1.00000
    225      -2.9031      1.00000
    226      -2.8997      1.00000
    227      -2.8861      1.00000
    228      -2.8482      1.00000
    229      -2.8458      1.00000
    230      -2.8405      1.00000
    231      -2.8006      1.00000
    232      -2.7696      1.00000
    233      -2.7470      1.00000
    234      -2.7309      1.00000
    235      -2.6401      1.00000
    236      -2.5134      1.00000
    237      -2.4999      1.00000
    238      -2.4306      1.00000
    239      -2.3740      1.00000
    240      -2.3698      1.00000
    241      -2.3247      1.00000
    242      -2.3182      1.00000
    243      -2.2632      1.00000
    244      -2.1697      1.00000
    245      -2.1480      1.00000
    246      -2.1334      1.00000
    247      -2.0917      1.00000
    248      -1.9841      1.00000
    249      -1.9799      1.00000
    250      -1.9769      1.00000
    251      -1.9332      1.00000
    252      -1.9293      1.00000
    253      -1.9208      1.00000
    254      -1.9119      1.00000
    255      -1.9070      1.00000
    256      -1.9021      1.00000
    257      -1.8874      1.00000
    258      -1.8816      1.00000
    259      -1.8646      1.00000
    260      -1.8566      1.00000
    261      -1.8307      1.00000
    262      -1.8111      1.00000
    263      -1.7806      1.00000
    264      -1.7766      1.00000
    265      -1.7609      1.00000
    266      -1.7421      1.00000
    267      -1.7188      1.00000
    268      -1.7098      1.00000
    269      -1.7014      1.00000
    270      -1.6631      1.00000
    271      -1.6515      1.00000
    272      -1.6403      1.00000
    273      -1.6397      1.00000
    274      -1.6090      1.00000
    275      -1.5947      1.00000
    276      -1.5755      1.00000
    277      -1.5631      1.00000
    278      -1.4596      1.00000
    279      -1.4388      1.00000
    280      -1.4227      1.00000
    281      -1.4125      1.00000
    282      -1.3616      1.00000
    283      -1.3536      1.00000
    284      -1.3194      1.00000
    285      -1.2967      1.00000
    286      -1.2913      1.00000
    287      -1.2621      1.00000
    288      -1.2568      1.00000
    289      -1.2324      1.00000
    290      -1.2244      1.00000
    291      -1.2177      1.00000
    292      -1.2113      1.00000
    293      -1.1840      1.00000
    294      -1.1742      1.00000
    295      -1.1568      1.00000
    296      -1.1484      1.00000
    297      -1.1292      1.00000
    298      -1.1236      1.00000
    299      -1.1084      1.00000
    300      -1.1000      1.00000
    301      -1.0829      1.00000
    302      -1.0781      1.00000
    303      -1.0628      1.00000
    304      -1.0542      1.00000
    305      -1.0373      1.00000
    306      -1.0232      1.00000
    307      -1.0164      1.00000
    308      -0.9934      1.00000
    309      -0.9723      1.00000
    310      -0.9555      1.00000
    311      -0.9518      1.00000
    312      -0.9482      1.00000
    313      -0.9475      1.00000
    314      -0.9121      1.00000
    315      -0.9071      1.00000
    316      -0.8992      1.00000
    317      -0.8398      1.00000
    318      -0.8178      1.00000
    319      -0.7977      1.00000
    320      -0.7555      1.00000
    321      -0.7125      1.00000
    322      -0.7111      1.00000
    323      -0.6315      1.00000
    324      -0.5962      1.00000
    325      -0.5471      1.00000
    326      -0.5313      1.00000
    327      -0.4902      1.00000
    328      -0.3447      1.00000
    329      -0.2884      1.00000
    330      -0.2349      1.00000
    331      -0.2191      1.00000
    332      -0.2052      1.00000
    333      -0.1668      1.00000
    334      -0.1363      1.00000
    335      -0.1245      1.00000
    336      -0.1031      1.00000
    337      -0.1013      1.00000
    338      -0.0844      1.00000
    339      -0.0681      1.00000
    340      -0.0468      1.00000
    341      -0.0398      1.00000
    342      -0.0333      1.00000
    343      -0.0261      1.00000
    344      -0.0153      1.00000
    345       0.0602      1.00000
    346       0.0729      1.00000
    347       0.1168      1.00000
    348       0.1391      1.00000
    349       0.1688      1.00000
    350       0.2883      1.00000
    351       0.3346      1.00000
    352       0.3561      1.00000
    353       0.3788      1.00000
    354       0.4015      1.00000
    355       0.4116      1.00000
    356       0.4480      1.00000
    357       0.4600      1.00000
    358       0.4864      1.00000
    359       0.4926      1.00000
    360       0.5387      1.00000
    361       0.5501      1.00000
    362       0.5609      1.00000
    363       0.5945      1.00000
    364       0.6283      1.00000
    365       0.6536      1.00000
    366       0.6629      1.00000
    367       0.6877      1.00000
    368       0.7164      1.00000
    369       0.7250      1.00000
    370       0.7496      1.00000
    371       0.7786      1.00000
    372       0.8012      1.00000
    373       0.8312      1.00000
    374       0.8417      1.00000
    375       0.9292      1.00000
    376       0.9344      1.00000
    377       1.0009      1.00000
    378       1.0331      1.00000
    379       1.0657      1.00000
    380       1.0757      1.00000
    381       1.0880      1.00000
    382       1.1348      1.00000
    383       1.1622      1.00000
    384       1.1840      1.00000
    385       1.1935      1.00000
    386       1.2208      1.00000
    387       1.2455      1.00000
    388       1.2650      1.00000
    389       1.2961      1.00000
    390       1.2978      1.00000
    391       1.3106      1.00000
    392       1.3251      1.00000
    393       1.3646      1.00000
    394       1.3692      1.00000
    395       1.3720      1.00000
    396       1.3906      1.00000
    397       1.3957      1.00000
    398       1.4007      1.00000
    399       1.4163      1.00000
    400       1.4245      1.00000
    401       1.4377      1.00000
    402       1.4439      1.00000
    403       1.4521      1.00000
    404       1.4858      1.00000
    405       1.5095      1.00000
    406       1.5456      1.00000
    407       1.5598      1.00000
    408       1.5917      1.00000
    409       1.6215      1.00000
    410       1.6461      1.00000
    411       1.6625      1.00000
    412       1.6813      1.00000
    413       1.7801      1.00000
    414       1.8625      1.00000
    415       1.9061      1.00000
    416       1.9406      1.00000
    417       1.9610      1.00000
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    420       1.9895      1.00000
    421       2.0073      1.00000
    422       2.0272      1.00000
    423       2.0858      1.00000
    424       2.1333      1.00000
    425       2.1397      1.00000
    426       2.1582      1.00000
    427       5.0255      0.00000
    428       6.0207      0.00000
    429       6.3601      0.00000
    430       6.4571      0.00000
    431       6.7501      0.00000
    432       6.8925      0.00000
    433       6.9074      0.00000
    434       6.9255      0.00000
    435       6.9503      0.00000
    436       6.9595      0.00000
    437       6.9674      0.00000
    438       6.9775      0.00000
    439       6.9917      0.00000
    440       7.0584      0.00000
    441       7.0898      0.00000
    442       7.0939      0.00000
    443       7.1016      0.00000
    444       7.1123      0.00000
    445       7.1160      0.00000
    446       7.1328      0.00000
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    448       7.1539      0.00000
    449       7.1548      0.00000
    450       7.1757      0.00000
    451       7.1887      0.00000
    452       7.1984      0.00000
    453       7.2086      0.00000
    454       7.2268      0.00000
    455       7.2618      0.00000
    456       7.2680      0.00000
    457       7.2729      0.00000
    458       7.2762      0.00000
    459       7.2902      0.00000
    460       7.3063      0.00000
    461       7.3245      0.00000
    462       7.3532      0.00000
    463       7.3610      0.00000
    464       7.3882      0.00000
    465       7.3987      0.00000
    466       7.4250      0.00000
    467       7.4322      0.00000
    468       7.4418      0.00000
    469       7.4662      0.00000
    470       7.4708      0.00000
    471       7.4876      0.00000
    472       7.5081      0.00000
    473       7.5122      0.00000
    474       7.5399      0.00000
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    526       8.7337      0.00000
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    529       8.8789      0.00000
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    566      10.1981      0.00000
    567      10.2134      0.00000
    568      10.2274      0.00000
 Fermi energy:         2.3964039467

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4919      1.00000
      2     -58.4801      1.00000
      3     -58.4681      1.00000
      4     -58.4667      1.00000
      5     -58.4612      1.00000
      6     -58.4575      1.00000
      7     -58.4448      1.00000
      8     -58.4442      1.00000
      9     -58.4434      1.00000
     10     -58.4387      1.00000
     11     -58.4363      1.00000
     12     -58.4293      1.00000
     13     -58.4286      1.00000
     14     -58.4140      1.00000
     15     -58.4128      1.00000
     16     -58.4110      1.00000
     17     -58.4084      1.00000
     18     -58.3998      1.00000
     19     -58.3949      1.00000
     20     -58.3936      1.00000
     21     -58.3922      1.00000
     22     -58.3910      1.00000
     23     -58.3654      1.00000
     24     -58.3591      1.00000
     25     -58.3412      1.00000
     26     -58.3335      1.00000
     27     -58.3244      1.00000
     28     -58.1304      1.00000
     29     -58.1207      1.00000
     30     -58.1022      1.00000
     31     -58.0858      1.00000
     32     -58.0711      1.00000
     33     -58.0579      1.00000
     34     -58.0329      1.00000
     35     -58.0246      1.00000
     36     -33.3144      1.00000
     37     -33.2908      1.00000
     38     -33.2791      1.00000
     39     -33.2605      1.00000
     40     -33.2577      1.00000
     41     -33.2558      1.00000
     42     -33.2335      1.00000
     43     -33.2293      1.00000
     44     -33.2103      1.00000
     45     -33.2092      1.00000
     46     -33.2046      1.00000
     47     -33.2038      1.00000
     48     -33.1992      1.00000
     49     -33.1914      1.00000
     50     -33.1844      1.00000
     51     -33.1702      1.00000
     52     -33.1641      1.00000
     53     -33.1604      1.00000
     54     -33.1496      1.00000
     55     -33.1394      1.00000
     56     -33.1323      1.00000
     57     -33.1226      1.00000
     58     -33.1187      1.00000
     59     -33.1172      1.00000
     60     -33.1126      1.00000
     61     -33.1079      1.00000
     62     -33.0987      1.00000
     63     -33.0921      1.00000
     64     -33.0905      1.00000
     65     -33.0866      1.00000
     66     -33.0834      1.00000
     67     -33.0728      1.00000
     68     -33.0697      1.00000
     69     -33.0683      1.00000
     70     -33.0650      1.00000
     71     -33.0641      1.00000
     72     -33.0528      1.00000
     73     -33.0509      1.00000
     74     -33.0491      1.00000
     75     -33.0448      1.00000
     76     -33.0391      1.00000
     77     -33.0366      1.00000
     78     -33.0330      1.00000
     79     -33.0291      1.00000
     80     -33.0272      1.00000
     81     -33.0229      1.00000
     82     -33.0223      1.00000
     83     -33.0146      1.00000
     84     -33.0106      1.00000
     85     -33.0071      1.00000
     86     -32.9993      1.00000
     87     -32.9972      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9867      1.00000
     91     -32.9781      1.00000
     92     -32.9708      1.00000
     93     -32.9660      1.00000
     94     -32.9592      1.00000
     95     -32.9576      1.00000
     96     -32.9478      1.00000
     97     -32.9466      1.00000
     98     -32.9437      1.00000
     99     -32.9422      1.00000
    100     -32.9348      1.00000
    101     -32.9296      1.00000
    102     -32.9227      1.00000
    103     -32.9177      1.00000
    104     -32.9148      1.00000
    105     -32.9133      1.00000
    106     -32.9046      1.00000
    107     -32.9030      1.00000
    108     -32.8981      1.00000
    109     -32.8882      1.00000
    110     -32.8869      1.00000
    111     -32.8843      1.00000
    112     -32.8803      1.00000
    113     -32.8779      1.00000
    114     -32.8713      1.00000
    115     -32.8615      1.00000
    116     -32.8578      1.00000
    117     -32.8554      1.00000
    118     -32.8486      1.00000
    119     -32.8429      1.00000
    120     -32.8165      1.00000
    121     -32.7923      1.00000
    122     -32.7729      1.00000
    123     -32.7682      1.00000
    124     -32.7644      1.00000
    125     -32.7178      1.00000
    126     -32.7116      1.00000
    127     -32.7034      1.00000
    128     -32.6935      1.00000
    129     -32.6892      1.00000
    130     -32.6858      1.00000
    131     -32.6771      1.00000
    132     -32.6747      1.00000
    133     -32.6702      1.00000
    134     -32.6622      1.00000
    135     -32.6369      1.00000
    136     -32.6297      1.00000
    137     -32.6144      1.00000
    138     -32.5985      1.00000
    139     -32.5725      1.00000
    140     -32.5604      1.00000
    141     -26.5916      1.00000
    142     -17.1676      1.00000
    143     -16.8091      1.00000
    144     -16.7980      1.00000
    145     -16.7679      1.00000
    146     -16.7020      1.00000
    147     -16.5836      1.00000
    148     -16.5731      1.00000
    149     -16.5217      1.00000
    150     -16.4990      1.00000
    151     -16.4674      1.00000
    152     -16.4265      1.00000
    153     -16.2783      1.00000
    154     -16.2361      1.00000
    155     -16.2200      1.00000
    156     -16.1222      1.00000
    157     -16.0988      1.00000
    158     -16.0509      1.00000
    159     -15.9791      1.00000
    160     -15.9697      1.00000
    161     -15.9616      1.00000
    162     -15.9529      1.00000
    163     -15.9519      1.00000
    164     -15.9454      1.00000
    165     -15.9093      1.00000
    166     -15.9060      1.00000
    167     -15.8973      1.00000
    168     -15.8838      1.00000
    169     -15.8727      1.00000
    170     -15.8648      1.00000
    171     -15.8562      1.00000
    172     -15.8473      1.00000
    173     -15.8406      1.00000
    174     -15.8303      1.00000
    175     -15.8104      1.00000
    176     -15.8046      1.00000
    177     -15.7793      1.00000
    178     -15.7510      1.00000
    179     -15.6974      1.00000
    180     -15.6672      1.00000
    181     -15.6602      1.00000
    182     -15.6472      1.00000
    183     -15.6397      1.00000
    184     -15.6320      1.00000
    185     -15.6283      1.00000
    186     -15.6052      1.00000
    187     -15.5778      1.00000
    188     -15.5617      1.00000
    189     -15.5550      1.00000
    190     -15.5439      1.00000
    191     -15.5308      1.00000
    192     -15.5268      1.00000
    193     -15.5158      1.00000
    194     -15.4980      1.00000
    195     -15.4836      1.00000
    196     -15.4757      1.00000
    197     -15.4649      1.00000
    198     -15.4570      1.00000
    199     -15.4457      1.00000
    200     -15.4370      1.00000
    201     -15.4282      1.00000
    202     -15.4115      1.00000
    203     -15.4004      1.00000
    204     -15.3709      1.00000
    205     -15.3460      1.00000
    206     -15.3322      1.00000
    207     -15.3012      1.00000
    208     -15.1709      1.00000
    209     -15.1074      1.00000
    210     -15.0733      1.00000
    211     -15.0440      1.00000
    212     -13.2802      1.00000
    213      -6.4797      1.00000
    214      -6.1048      1.00000
    215      -4.3022      1.00000
    216      -3.0485      1.00000
    217      -3.0161      1.00000
    218      -3.0141      1.00000
    219      -2.9838      1.00000
    220      -2.9787      1.00000
    221      -2.9676      1.00000
    222      -2.9660      1.00000
    223      -2.9560      1.00000
    224      -2.9226      1.00000
    225      -2.9031      1.00000
    226      -2.8998      1.00000
    227      -2.8861      1.00000
    228      -2.8484      1.00000
    229      -2.8455      1.00000
    230      -2.8404      1.00000
    231      -2.8006      1.00000
    232      -2.7696      1.00000
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    234      -2.7307      1.00000
    235      -2.6401      1.00000
    236      -2.5142      1.00000
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    238      -2.4307      1.00000
    239      -2.3740      1.00000
    240      -2.3695      1.00000
    241      -2.3244      1.00000
    242      -2.3184      1.00000
    243      -2.2629      1.00000
    244      -2.1701      1.00000
    245      -2.1480      1.00000
    246      -2.1326      1.00000
    247      -2.0921      1.00000
    248      -1.9838      1.00000
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    250      -1.9776      1.00000
    251      -1.9331      1.00000
    252      -1.9291      1.00000
    253      -1.9210      1.00000
    254      -1.9117      1.00000
    255      -1.9063      1.00000
    256      -1.9021      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8646      1.00000
    260      -1.8566      1.00000
    261      -1.8307      1.00000
    262      -1.8109      1.00000
    263      -1.7809      1.00000
    264      -1.7763      1.00000
    265      -1.7610      1.00000
    266      -1.7420      1.00000
    267      -1.7188      1.00000
    268      -1.7098      1.00000
    269      -1.7015      1.00000
    270      -1.6635      1.00000
    271      -1.6513      1.00000
    272      -1.6408      1.00000
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    274      -1.6091      1.00000
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    276      -1.5753      1.00000
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    278      -1.4602      1.00000
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    280      -1.4232      1.00000
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    289      -1.2321      1.00000
    290      -1.2248      1.00000
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    292      -1.2116      1.00000
    293      -1.1840      1.00000
    294      -1.1742      1.00000
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    297      -1.1286      1.00000
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    300      -1.1003      1.00000
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    503       8.0566      0.00000
    504       8.1061      0.00000
    505       8.1697      0.00000
    506       8.2445      0.00000
    507       8.2815      0.00000
    508       8.2869      0.00000
    509       8.3015      0.00000
    510       8.3428      0.00000
    511       8.3443      0.00000
    512       8.3792      0.00000
    513       8.3830      0.00000
    514       8.3883      0.00000
    515       8.4088      0.00000
    516       8.4282      0.00000
    517       8.4603      0.00000
    518       8.4746      0.00000
    519       8.4841      0.00000
    520       8.5043      0.00000
    521       8.5755      0.00000
    522       8.5952      0.00000
    523       8.5969      0.00000
    524       8.6558      0.00000
    525       8.6604      0.00000
    526       8.7338      0.00000
    527       8.8294      0.00000
    528       8.8459      0.00000
    529       8.8790      0.00000
    530       8.9011      0.00000
    531       8.9493      0.00000
    532       8.9828      0.00000
    533       9.0096      0.00000
    534       9.0272      0.00000
    535       9.0554      0.00000
    536       9.1122      0.00000
    537       9.1544      0.00000
    538       9.1911      0.00000
    539       9.1948      0.00000
    540       9.2210      0.00000
    541       9.2330      0.00000
    542       9.2639      0.00000
    543       9.2743      0.00000
    544       9.3521      0.00000
    545       9.3632      0.00000
    546       9.4984      0.00000
    547       9.5314      0.00000
    548       9.6903      0.00000
    549       9.7124      0.00000
    550       9.7852      0.00000
    551       9.8214      0.00000
    552       9.8247      0.00000
    553       9.8523      0.00000
    554       9.8885      0.00000
    555       9.9013      0.00000
    556       9.9194      0.00000
    557       9.9376      0.00000
    558       9.9643      0.00000
    559       9.9840      0.00000
    560      10.0137      0.00000
    561      10.0637      0.00000
    562      10.0682      0.00000
    563      10.0951      0.00000
    564      10.1439      0.00000
    565      10.1600      0.00000
    566      10.1978      0.00000
    567      10.2135      0.00000
    568      10.2281      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.132   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.131   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.131   7.104   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.004   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.152  -0.001  -0.030   7.542   0.001
 -0.001  -0.000  -0.004  -0.001 -23.155   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.542   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.392
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.013   0.003  -0.045   0.518  -0.294   0.009  -0.313   0.029  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.029  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.013   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.055  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.313  -0.013  -0.035  -0.007   0.007
 -0.003  -0.045   0.005   0.002   0.020   0.029   0.010   0.045   3.165  -0.068   0.077   0.586   0.180  -1.889   0.040  -0.053
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.068   4.297  -0.608  -0.049  -1.335   0.041  -2.674   0.379
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.055  -0.010   0.077  -0.608   8.542   0.053   0.520  -0.054   0.375  -5.563
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.049   0.053   3.260   0.057  -0.374   0.029  -0.037
 -0.032  -0.313   0.094   0.062  -0.003   0.453   0.301  -0.013   0.180  -1.335   0.520   0.057  10.453  -0.123   0.869  -0.359
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.041  -0.054  -0.374  -0.123   1.133  -0.026   0.038
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.040  -2.674   0.375   0.029   0.869  -0.026   1.691  -0.246
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.053   0.379  -5.563  -0.037  -0.359   0.038  -0.246   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.030  -0.037  -2.071  -0.038   0.243  -0.018   0.026
  0.027   0.197  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.123   0.866  -0.361  -0.038  -6.929   0.086  -0.582   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.326   1.770  10.348
   10        2.235   6.315   1.675  10.225
   11        2.230   6.302   1.672  10.204
   12        2.230   6.321   1.627  10.177
   13        2.231   6.323   1.623  10.177
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.617  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.327   1.632  10.191
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.352
   28        2.229   6.316   1.624  10.170
   29        2.230   6.320   1.626  10.177
   30        2.231   6.302   1.679  10.213
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.167
   35        2.231   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.346   0.000   4.965
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.551   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.343   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.130
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.820 725.948



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.002
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.007
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1192: real time    0.1196
    FORLOC:  cpu time    0.0331: real time    0.0335
    FORHF :  cpu time  117.4939: real time  119.5071
    FORNL :  cpu time    0.8533: real time    0.8720
    STRESS:  cpu time    2.5562: real time    2.6531
    FORCOR:  cpu time    0.3465: real time    3.6839
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.08284-21474.85539-14974.99194   210.44326   314.57846   303.95574
  Hartree  7279.14890  7282.20220 11515.31798    88.41492   195.10072   189.67912
  E(xc)   -3311.04641 -3311.04798 -3309.95073     0.37514     0.23317     0.21994
  Local     -85.29634   -90.13340-10769.63371  -275.43973  -501.51955  -485.86131
  n-local -1039.64475 -1039.47761 -1036.35768    -2.52012    -2.48145    -2.46832
  augment  2306.36489  2306.32631  2302.07015    -1.31914     0.29292     0.29776
  Kinetic 15836.56382 15836.35225 15789.40107   -19.29700    -4.04953    -3.69195
  Fock    -2681.59384 -2681.45214 -2681.28033    -0.65357    -1.05750    -1.03960
  -------------------------------------------------------------------------------------
  Total      -2.34333    -2.84254     3.81803     0.00376     1.09724     1.09138
  in kB      -3.05779    -3.70919     4.98210     0.00491     1.43178     1.42413
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.408E+01   0.115E+02 -.894E+02 0.435E+01   0.903E-01 -.268E+01 -.546E+00   -.321E-02 0.941E-03 -.191E-02
   0.145E+02 -.193E+03 0.167E+02   -.147E+02 0.190E+03 -.181E+02   -.572E-01 -.208E+01 -.157E+01   -.352E-02 0.649E-03 -.713E-03
   0.192E+03 -.162E+02 -.179E+02   -.189E+03 0.164E+02 0.195E+02   0.203E+01 0.341E-01 0.155E+01   -.235E-02 0.623E-02 0.402E-02
   0.317E+02 0.532E+02 0.208E+01   -.318E+02 -.532E+02 -.207E+01   0.498E-01 -.234E-01 0.100E+00   -.301E-02 -.889E-03 0.380E-02
   0.449E+02 -.447E+02 0.605E+00   -.447E+02 0.445E+02 -.619E+00   0.329E+00 -.292E+00 0.367E-01   0.118E-02 -.156E-02 -.177E-02
   -.897E+02 0.984E+01 0.202E+01   0.905E+02 -.984E+01 -.244E+01   0.260E+01 -.431E-01 0.489E+00   0.839E-03 0.188E-02 0.464E-02
   -.180E+02 0.154E+02 0.107E+01   0.183E+02 -.157E+02 -.104E+01   0.293E+00 -.290E+00 0.378E-01   0.689E-02 0.317E-02 -.154E-02
   -.529E+02 -.297E+02 -.112E+01   0.530E+02 0.298E+02 0.107E+01   0.343E-01 0.255E-01 -.524E-01   -.474E-03 0.730E-02 -.483E-03
   0.145E+02 0.984E+01 -.294E+03   -.150E+02 -.906E+01 0.292E+03   -.362E+00 0.151E+01 -.157E+01   -.501E-02 -.405E-02 -.329E-02
   -.187E+01 0.782E+02 -.148E+03   0.174E+01 -.802E+02 0.150E+03   -.101E+00 -.170E+01 0.118E+01   -.643E-02 0.600E-02 -.766E-02
   -.102E+01 -.104E+03 -.413E+02   0.746E+00 0.101E+03 0.402E+02   -.221E+00 -.232E+01 -.139E+00   0.275E-03 0.407E-02 -.178E-02
   0.462E+02 -.308E+02 -.445E+02   -.461E+02 0.307E+02 0.448E+02   -.152E+00 0.880E-02 0.138E+00   -.404E-02 0.509E-02 -.502E-03
   0.439E+02 0.293E+02 -.620E+02   -.440E+02 -.294E+02 0.617E+02   -.864E-02 -.162E+00 -.341E+00   -.763E-03 0.597E-02 -.655E-02
   0.233E+02 0.491E+01 -.183E+02   -.232E+02 -.493E+01 0.183E+02   0.901E-02 -.913E-01 -.229E-01   0.157E-01 0.200E-02 -.360E-02
   -.476E+02 -.212E+02 -.293E+02   0.475E+02 0.212E+02 0.297E+02   -.177E-01 0.152E-02 0.356E+00   -.221E-02 0.477E-02 -.672E-03
   -.209E+02 0.215E+02 -.323E+02   0.212E+02 -.216E+02 0.321E+02   0.121E+00 -.123E+00 -.111E+00   -.119E-01 0.148E-02 0.927E-03
   -.252E+02 0.504E-01 -.111E+02   0.252E+02 -.198E-01 0.112E+02   -.111E+00 -.115E+00 0.117E+00   0.144E-01 0.328E-03 -.862E-03
   0.299E+02 -.311E+02 -.335E+00   -.291E+02 0.303E+02 0.331E+00   0.599E+00 -.614E+00 -.535E-01   -.896E-03 -.118E-01 0.275E-02
   -.783E+00 0.196E+02 0.555E+01   0.224E+00 -.187E+02 -.513E+01   -.935E+00 0.595E+00 0.282E+00   0.153E-02 -.508E-02 -.131E-02
   0.242E+02 -.472E+01 -.496E+01   -.242E+02 0.468E+01 0.492E+01   0.960E-01 -.118E+00 0.937E-01   0.315E-02 -.379E-02 0.102E-01
   0.647E+01 -.234E+02 0.384E+01   -.644E+01 0.234E+02 -.378E+01   0.134E+00 -.588E-01 -.170E+00   0.994E-03 0.200E-02 -.134E-02
   0.257E+01 0.227E+02 0.177E+02   -.269E+01 -.224E+02 -.175E+02   -.146E+00 0.176E+00 0.166E+00   0.276E-02 0.978E-03 -.704E-02
   0.191E+01 0.202E+00 0.231E+00   -.180E+01 -.325E+00 -.209E+00   0.109E+00 -.196E-01 0.109E-01   0.504E-02 -.317E-04 -.916E-03
   -.185E+02 -.840E+00 -.508E+01   0.176E+02 0.142E+01 0.468E+01   -.654E+00 0.799E+00 -.260E+00   -.556E-02 0.693E-03 0.277E-02
   -.248E+01 0.322E+01 0.156E-01   0.271E+01 -.345E+01 -.214E-01   0.156E+00 -.213E+00 -.152E-02   -.853E-02 -.132E-02 0.376E-02
   -.226E+02 -.164E+01 -.179E+02   0.224E+02 0.171E+01 0.177E+02   -.170E+00 0.506E-01 -.164E+00   0.472E-02 -.316E-03 -.275E-02
   -.109E+02 -.150E+02 0.294E+03   0.102E+02 0.155E+02 -.292E+03   -.146E+01 0.314E+00 0.147E+01   -.261E-02 0.211E-02 0.517E-02
   0.204E+02 0.489E+02 0.314E+02   -.204E+02 -.489E+02 -.318E+02   0.358E-01 0.185E-01 -.351E+00   0.196E-02 -.247E-02 0.402E-02
   0.293E+02 -.465E+02 0.451E+02   -.293E+02 0.465E+02 -.454E+02   -.282E-01 0.820E-01 -.141E+00   0.424E-02 -.786E-02 -.127E-02
   0.109E+03 0.571E+00 0.405E+02   -.106E+03 -.327E+00 -.395E+02   0.246E+01 0.223E+00 0.825E-01   -.487E-04 0.104E-02 0.113E-02
   -.112E+00 0.252E+02 0.981E+01   0.113E+00 -.252E+02 -.982E+01   0.133E+00 0.470E-01 -.144E+00   0.904E-02 0.485E-03 -.131E-02
   -.504E+01 -.244E+02 0.177E+02   0.505E+01 0.243E+02 -.176E+02   0.436E-01 -.110E+00 -.158E-02   0.631E-02 -.469E-02 0.148E-02
   -.824E+02 0.195E+01 0.147E+03   0.843E+02 -.178E+01 -.148E+03   0.167E+01 0.889E-01 -.124E+01   -.269E-02 -.556E-02 0.103E-01
   -.214E+02 0.208E+02 0.322E+02   0.216E+02 -.210E+02 -.321E+02   0.266E+00 -.179E+00 0.755E-01   0.129E-02 -.106E-02 0.330E-02
   -.301E+02 -.390E+02 0.626E+02   0.301E+02 0.392E+02 -.623E+02   0.132E+00 0.118E+00 0.396E+00   0.784E-02 -.606E-02 0.866E-03
   0.897E+01 0.950E+01 -.134E+03   -.925E+01 -.868E+01 0.138E+03   0.238E+00 -.735E+00 -.354E+01   -.222E-02 0.322E-02 -.974E-02
   0.873E+00 0.924E+02 0.772E+02   -.951E+00 -.101E+03 -.844E+02   0.616E-01 0.790E+01 0.622E+01   0.578E-03 0.904E-03 0.258E-02
   0.901E+01 -.377E+02 0.675E+02   -.900E+01 0.354E+02 -.757E+02   -.411E-02 0.204E+01 0.719E+01   -.484E-02 -.496E-02 -.124E-02
   0.507E+02 -.431E+01 0.630E+02   -.519E+02 0.428E+01 -.705E+02   0.100E+01 0.255E-01 0.657E+01   -.349E-03 0.385E-03 -.311E-02
   0.110E+02 0.184E+02 0.860E+02   -.107E+02 -.190E+02 -.932E+02   -.296E+00 0.526E+00 0.627E+01   0.749E-02 0.240E-02 -.289E-02
   0.780E+01 -.967E+01 0.881E+02   -.689E+01 0.946E+01 -.955E+02   -.798E+00 0.174E+00 0.643E+01   0.278E-02 0.873E-03 0.196E-02
   -.319E+02 0.427E+01 0.728E+02   0.319E+02 -.431E+01 -.797E+02   -.414E-01 0.295E-01 0.607E+01   -.233E-03 0.210E-02 -.926E-03
   -.112E+02 0.141E+02 0.939E+02   0.112E+02 -.147E+02 -.101E+03   -.417E-01 0.556E+00 0.644E+01   0.482E-02 0.483E-02 0.694E-03
   -.152E+02 -.118E+02 0.926E+02   0.147E+02 0.117E+02 -.100E+03   0.377E+00 0.127E+00 0.663E+01   0.802E-02 0.734E-03 0.153E-02
   0.182E+03 0.796E+02 -.751E+01   -.222E+03 -.116E+03 0.278E+01   0.351E+02 0.319E+02 0.411E+01   0.472E-02 0.114E-02 -.842E-02
   -.264E+02 0.276E+03 -.178E+03   0.271E+02 -.295E+03 0.190E+03   -.679E+00 0.165E+02 -.110E+02   -.354E-02 0.519E-02 -.951E-03
   -.968E+00 0.549E+02 -.743E+02   0.109E+01 -.647E+02 0.794E+02   -.103E+00 0.854E+01 -.443E+01   -.399E-02 -.241E-02 0.932E-03
   0.635E+02 -.302E+02 -.122E+03   -.660E+02 0.294E+02 0.129E+03   0.217E+01 0.632E+00 -.687E+01   0.983E-03 0.128E-02 0.488E-03
   0.842E+02 0.383E+02 -.121E+03   -.873E+02 -.378E+02 0.128E+03   0.272E+01 -.457E+00 -.618E+01   -.479E-02 0.106E-02 -.410E-02
   0.187E+02 0.860E+01 -.100E+03   -.194E+02 -.944E+01 0.108E+03   0.621E+00 0.740E+00 -.644E+01   0.345E-02 0.703E-03 0.147E-03
   -.336E+02 -.239E+02 -.108E+03   0.324E+02 0.245E+02 0.116E+03   0.102E+01 -.505E+00 -.673E+01   -.318E-02 0.131E-02 0.786E-03
   -.185E+02 0.282E+02 -.102E+03   0.175E+02 -.289E+02 0.109E+03   0.936E+00 0.596E+00 -.599E+01   -.176E-02 0.254E-02 0.282E-02
   -.157E+02 0.342E+01 -.106E+03   0.158E+02 -.408E+01 0.113E+03   -.127E+00 0.578E+00 -.673E+01   0.445E-02 -.240E-02 0.153E-02
   -.981E+01 -.933E+01 0.137E+03   0.893E+01 0.964E+01 -.141E+03   0.761E+00 -.259E+00 0.388E+01   -.527E-02 -.234E-02 0.265E-02
   -.623E+01 0.319E+02 -.707E+02   0.649E+01 -.319E+02 0.774E+02   -.219E+00 0.336E-01 -.590E+01   -.278E-02 -.123E-02 0.356E-02
   0.430E+01 -.492E+02 -.627E+02   -.433E+01 0.503E+02 0.701E+02   0.330E-01 -.915E+00 -.647E+01   -.804E-03 -.554E-03 0.322E-02
   0.355E+02 -.898E+01 -.670E+02   -.329E+02 0.895E+01 0.752E+02   -.232E+01 0.448E-01 -.717E+01   0.957E-03 -.304E-02 -.365E-03
   0.116E+02 0.161E+02 -.927E+02   -.113E+02 -.157E+02 0.100E+03   -.221E+00 -.338E+00 -.667E+01   -.482E-03 -.338E-02 -.183E-02
   0.112E+02 -.840E+01 -.890E+02   -.111E+02 0.752E+01 0.964E+02   -.698E-01 0.772E+00 -.650E+01   -.271E-02 -.311E-02 0.802E-03
   -.945E+02 -.110E+01 -.754E+02   0.104E+03 0.120E+01 0.824E+02   -.815E+01 -.851E-01 -.608E+01   -.540E-02 -.332E-03 0.250E-02
   -.166E+02 0.120E+02 -.954E+02   0.176E+02 -.122E+02 0.103E+03   -.797E+00 0.146E+00 -.660E+01   -.268E-02 -.460E-02 0.102E-02
   -.176E+02 -.105E+02 -.864E+02   0.181E+02 0.102E+02 0.937E+02   -.459E+00 0.265E+00 -.633E+01   0.779E-03 -.577E-02 0.319E-02
   -.833E+02 -.183E+03 0.117E+01   0.120E+03 0.224E+03 0.373E+01   -.321E+02 -.351E+02 -.423E+01   -.592E-02 0.181E-02 -.888E-02
   0.227E+02 0.342E+02 0.108E+03   -.231E+02 -.330E+02 -.115E+03   0.392E+00 -.102E+01 0.667E+01   0.254E-03 0.354E-02 -.320E-02
   0.295E+02 -.641E+02 0.121E+03   -.287E+02 0.667E+02 -.129E+03   -.655E+00 -.221E+01 0.686E+01   -.511E-03 -.263E-02 -.422E-03
   -.509E+02 0.136E+01 0.734E+02   0.604E+02 -.157E+01 -.784E+02   -.829E+01 0.178E+00 0.438E+01   -.267E-03 0.436E-02 0.552E-03
   -.431E+01 0.139E+02 0.106E+03   0.511E+01 -.140E+02 -.114E+03   -.691E+00 0.895E-02 0.679E+01   0.177E-02 0.299E-03 0.180E-02
   -.899E+01 -.183E+02 0.101E+03   0.990E+01 0.190E+02 -.109E+03   -.805E+00 -.611E+00 0.652E+01   0.431E-02 0.105E-02 0.304E-03
   -.275E+03 0.259E+02 0.178E+03   0.294E+03 -.268E+02 -.190E+03   -.164E+02 0.729E+00 0.110E+02   -.512E-02 -.411E-03 -.155E-02
   -.288E+02 0.190E+02 0.103E+03   0.296E+02 -.180E+02 -.110E+03   -.691E+00 -.858E+00 0.605E+01   -.296E-02 -.242E-02 0.413E-03
   -.384E+02 -.852E+02 0.120E+03   0.379E+02 0.884E+02 -.127E+03   0.404E+00 -.285E+01 0.613E+01   -.231E-02 0.729E-02 0.407E-02
   0.252E+01 -.477E+02 0.171E+03   -.171E+01 0.493E+02 -.181E+03   -.695E+00 -.141E+01 0.841E+01   -.515E-02 0.128E-02 0.310E-02
   -.134E+02 0.337E+02 0.162E+03   0.152E+02 -.334E+02 -.170E+03   -.153E+01 -.309E+00 0.666E+01   -.414E-02 0.225E-03 0.542E-02
   0.119E+02 0.478E-01 0.104E+03   -.121E+02 0.360E+00 -.110E+03   0.149E+00 -.353E+00 0.536E+01   0.233E-02 0.136E-02 -.368E-02
   0.336E+02 -.224E+02 0.125E+03   -.359E+02 0.225E+02 -.133E+03   0.198E+01 -.685E-01 0.705E+01   -.212E-02 -.264E-02 0.505E-02
   0.378E+02 0.149E+02 0.106E+03   -.403E+02 -.143E+02 -.113E+03   0.219E+01 -.526E+00 0.569E+01   -.199E-02 0.876E-03 0.239E-02
   -.104E+01 0.272E+01 0.103E+03   0.834E+00 -.281E+01 -.109E+03   0.171E+00 0.819E-01 0.605E+01   0.501E-02 -.109E-02 0.104E-02
   -.176E+02 -.322E+02 0.157E+03   0.168E+02 0.334E+02 -.166E+03   0.751E+00 -.101E+01 0.757E+01   -.548E-02 0.111E-02 -.727E-03
   -.426E+00 0.308E+02 0.128E+03   -.146E+01 -.314E+02 -.135E+03   0.166E+01 0.545E+00 0.555E+01   -.459E-02 0.173E-03 0.445E-03
   -.860E+01 0.581E+00 0.114E+03   0.852E+01 -.546E+00 -.122E+03   0.693E-01 -.175E-01 0.677E+01   0.165E-02 -.415E-02 -.432E-03
   -.196E+02 -.784E+01 -.133E+03   0.210E+02 0.835E+01 0.148E+03   -.124E+01 -.447E+00 -.128E+02   -.220E-02 0.529E-02 0.857E-03
   0.594E+01 0.649E+01 -.743E+02   -.579E+01 -.591E+01 0.791E+02   -.137E+00 -.505E+00 -.425E+01   0.324E-02 0.447E-03 0.133E-03
   0.119E+02 0.515E+01 -.879E+02   -.119E+02 -.639E+01 0.941E+02   0.151E-01 0.108E+01 -.541E+01   -.304E-03 0.155E-02 0.232E-02
   0.223E+02 -.728E+01 -.916E+02   -.232E+02 0.755E+01 0.997E+02   0.800E+00 -.225E+00 -.710E+01   -.135E-02 -.123E-02 -.117E-02
   -.523E+01 0.733E+01 -.915E+02   0.575E+01 -.709E+01 0.982E+02   -.471E+00 -.189E+00 -.583E+01   0.863E-02 -.329E-02 0.191E-03
   -.478E+01 -.298E+01 -.992E+02   0.513E+01 0.288E+01 0.107E+03   -.307E+00 0.915E-01 -.653E+01   0.347E-02 -.305E-02 0.595E-04
   0.152E+01 -.147E+02 -.639E+02   -.177E+01 0.161E+02 0.688E+02   0.222E+00 -.123E+01 -.423E+01   -.140E-02 0.370E-03 0.465E-02
   -.449E+01 0.103E+02 -.103E+03   0.444E+01 -.107E+02 0.111E+03   0.475E-01 0.394E+00 -.660E+01   -.330E-02 -.103E-02 -.545E-02
   -.687E+01 -.156E+02 -.116E+03   0.674E+01 0.170E+02 0.125E+03   0.111E+00 -.125E+01 -.781E+01   0.109E-04 -.461E-02 0.212E-03
   0.475E+02 -.329E+01 -.170E+03   -.492E+02 0.250E+01 0.180E+03   0.149E+01 0.688E+00 -.834E+01   0.566E-03 -.162E-02 0.204E-02
   0.304E+02 0.163E+02 -.158E+03   -.315E+02 -.154E+02 0.167E+03   0.945E+00 -.806E+00 -.766E+01   -.296E-02 0.401E-02 -.357E-02
   0.230E+02 -.323E+02 -.124E+03   -.232E+02 0.346E+02 0.132E+03   0.205E+00 -.195E+01 -.700E+01   0.481E-02 0.181E-02 -.102E-02
   0.956E+00 -.128E+02 -.103E+03   -.149E+01 0.131E+02 0.109E+03   0.471E+00 -.220E+00 -.529E+01   0.902E-03 0.309E-02 0.693E-03
   -.989E+00 0.877E+01 -.112E+03   0.100E+01 -.872E+01 0.120E+03   -.122E-01 -.424E-01 -.667E+01   0.447E-02 0.115E-03 0.309E-02
   -.727E+00 0.380E+00 -.103E+03   0.621E+00 -.129E+00 0.110E+03   0.776E-01 -.224E+00 -.610E+01   0.520E-02 0.227E-02 -.752E-02
   -.323E+02 0.126E+02 -.162E+03   0.319E+02 -.143E+02 0.170E+03   0.371E+00 0.151E+01 -.669E+01   -.490E-02 0.147E-02 -.314E-02
   -.307E+02 -.970E+00 -.128E+03   0.312E+02 0.289E+01 0.135E+03   -.518E+00 -.168E+01 -.556E+01   -.249E-02 0.312E-02 -.350E-02
   -.135E+02 -.358E+02 -.106E+03   0.128E+02 0.382E+02 0.112E+03   0.573E+00 -.210E+01 -.564E+01   0.244E-02 0.226E-02 0.925E-04
   0.747E+01 0.201E+02 0.135E+03   -.802E+01 -.217E+02 -.150E+03   0.489E+00 0.135E+01 0.128E+02   -.255E-02 -.791E-02 0.374E-02
   0.162E+02 -.303E+01 0.647E+02   -.178E+02 0.338E+01 -.696E+02   0.144E+01 -.303E+00 0.428E+01   -.724E-02 0.965E-03 -.301E-02
   0.612E+01 -.197E+02 0.921E+02   -.627E+01 0.204E+02 -.100E+03   0.138E+00 -.662E+00 0.708E+01   -.217E-02 -.408E-02 0.132E-02
   -.479E+01 -.112E+02 0.882E+02   0.601E+01 0.111E+02 -.943E+02   -.106E+01 0.871E-01 0.537E+01   -.203E-02 -.498E-02 -.541E-03
   0.193E+02 0.707E+01 0.116E+03   -.211E+02 -.691E+01 -.125E+03   0.159E+01 -.137E+00 0.777E+01   -.732E-03 -.908E-04 -.146E-03
   0.107E+01 0.608E+01 0.992E+02   -.757E+00 -.651E+01 -.107E+03   -.268E+00 0.391E+00 0.654E+01   0.444E-02 -.347E-02 0.594E-03
   -.527E+01 -.585E+01 0.729E+02   0.455E+01 0.570E+01 -.777E+02   0.625E+00 0.138E+00 0.415E+01   0.103E-02 0.806E-03 0.158E-02
   -.858E+01 0.625E+01 0.103E+03   0.879E+01 -.636E+01 -.111E+03   -.187E+00 0.106E+00 0.661E+01   0.278E-02 -.225E-02 -.216E-02
   -.842E+01 0.505E+01 0.909E+02   0.830E+01 -.553E+01 -.975E+02   0.901E-01 0.415E+00 0.579E+01   0.613E-02 -.296E-02 0.655E-03
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.276E+02 -.752E+00   -.364E-12 -.508E-12 -.639E-12   -.108E+02 0.111E+02 0.157E+00   0.812E-02 -.779E-02 0.541E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02282      5.49244      2.37734        -0.000305      0.004246      0.000095
      0.01291      9.19728      2.42671         0.005864      0.017616     -0.004511
      4.03567      1.89592      2.34749        -0.000823      0.008067     -0.007541
      3.79013      5.65496      2.39330         0.000888      0.001721     -0.001929
      3.80009      9.43279      2.38998        -0.010117     -0.005250     -0.005184
      7.73380      1.89363      2.39674        -0.009758     -0.005605     -0.009570
      7.58485      5.65060      2.39086         0.005931      0.005330      0.015051
      7.57811      9.44621      2.38671         0.008303     -0.013038     -0.013380
     11.27752      0.04033      9.31472         0.012631      0.011720      0.012591
     11.29604      3.59736      0.06793         0.008340      0.012536     -0.010913
     -0.01248      7.46618     -0.01271        -0.002507     -0.017700     -0.007354
      3.77710     -0.00057     -0.00622        -0.001762     -0.002419     -0.017894
      3.76854      3.77619      9.55952        -0.000829      0.003666      0.005914
      3.78802      7.55128      0.00365        -0.011834     -0.005538      0.005292
      7.53142      0.00747      0.00276        -0.003335     -0.011862     -0.008735
      7.55969      3.77259     -0.00992         0.012202     -0.000339     -0.012316
      7.55347      7.55133      0.00932        -0.011409      0.008888      0.006831
      1.95907     11.26526      7.17757         0.003994      0.003716      0.007796
      1.83466      3.87806      7.25377        -0.000733     -0.003869      0.000092
      1.89976      7.56395      7.21236        -0.006107      0.011300     -0.002621
      5.65994      0.00928      7.14222        -0.003458     -0.003076      0.006809
      5.64942      3.79971      7.18916         0.006052      0.016933      0.009747
      5.67782      7.55468      7.17843         0.005936     -0.016150      0.004416
      9.34362      0.06210      7.10371         0.004077      0.003664      0.005656
      9.43897      3.77959      7.17752        -0.011157      0.008277      0.002903
      9.42942      7.56941      7.16503        -0.000610     -0.011580      0.000395
      1.86897      1.94516      5.03952         0.001285      0.006365     -0.003920
      1.90746      5.69215      4.77709        -0.004712     -0.015681     -0.013988
      1.90772      9.44568      4.78347         0.003388      0.002731      0.000980
      5.77414      1.91841      4.79102         0.002776      0.005349      0.009682
      5.68418      5.67358      4.76805         0.002390     -0.002607      0.017029
      5.67873      9.43720      4.77269        -0.000763     -0.004616      0.003068
      9.63708      1.92582      4.70589         0.000900      0.012957      0.010985
      9.46911      5.66133      4.78621        -0.001747      0.002399      0.006386
      9.45527      9.45922      4.79801        -0.004640     -0.020490      0.006256
     11.28971      1.79874      0.10033        -0.004014     -0.020357      0.004758
     -0.00756      5.70880      0.35974        -0.005919      0.009556     -0.003443
     -0.00930      9.65301      0.64233         0.002956      0.001445      0.001760
      3.79227      1.88904      0.36706        -0.000920      0.002749      0.006536
      3.79110      5.67350      0.41694        -0.011206      0.000244     -0.000615
      3.82344      9.44301      0.41707        -0.004076     -0.007701      0.006857
      7.59834      1.89121      0.40499         0.002946     -0.003192      0.006436
      7.56493      5.67412      0.41023        -0.001343     -0.003610      0.007230
      7.53075      9.44321      0.41145        -0.002897     -0.002734      0.000185
      0.51381      0.53783      2.30072        -0.026600     -0.032101      0.002827
      0.06370      3.78505      1.90328         0.001079     -0.006610      0.008877
      0.01441      7.49669      2.00304         0.002607     -0.017429     -0.011996
      3.74619      0.02266      1.96633         0.000046     -0.005609     -0.005558
      3.73310      3.76005      1.97631         0.000698     -0.011162      0.001288
      3.76499      7.55945      1.98840        -0.003253      0.002733     -0.002120
      7.56464      0.00360      1.96335         0.003164      0.015092      0.004335
      7.58122      3.78123      1.97956         0.004225     -0.014277     -0.000523
      7.58208      7.56091      1.98796        -0.002790     -0.002913      0.005384
      0.11531      1.93316      4.65914        -0.012081      0.000922      0.003567
      0.02257      5.62625      4.37533        -0.000260     -0.001235     -0.005079
      0.02037      9.43189      4.40972         0.003781      0.002528      0.007427
      3.56498      1.91335      4.12476         0.009625      0.005139     -0.012788
      3.79004      5.69550      4.36740        -0.003182      0.006422     -0.003952
      3.78816      9.40445      4.36012         0.000319      0.003287      0.002444
      7.52570      1.91610      4.42500         0.010199      0.001372     -0.002108
      7.55898      5.65807      4.36728         0.004048      0.006840     -0.006150
      7.55876      9.43946      4.36140        -0.004964      0.001763     -0.000999
      1.35880      1.38065      2.44827         0.035209      0.025528      0.014304
      1.90771      5.66203      2.81413         0.010974     -0.002003      0.004448
      1.88646      9.48619      2.81121         0.009432     -0.001468      0.005214
      5.73654      1.89288      2.78118        -0.001440     -0.001784      0.002535
      5.67179      5.65518      2.79065         0.008338     -0.008520     -0.008809
      5.67232      9.46633      2.79017        -0.004393     -0.000023      0.000082
      9.44125      1.84280      2.87225         0.007037      0.000479     -0.007231
      9.45405      5.64408      2.80005        -0.009798      0.003250     -0.009801
      9.47214      9.50593      2.79996        -0.010755     -0.003374      0.005927
      1.94978     -0.00674      5.22976         0.005312     -0.009046     -0.004233
      1.95182      3.83145      5.26611         0.009802      0.002125      0.001020
      1.89492      7.55902      5.21226        -0.001551      0.004533      0.005395
      5.60614      0.01656      5.17066         0.002996      0.012987     -0.008376
      5.60100      3.78451      5.18195         0.005667     -0.017731     -0.001950
      5.67465      7.55582      5.19144        -0.005282      0.003825      0.003144
      9.43985      0.02302      5.16576         0.004260      0.008126      0.000703
      9.43854      3.78759      5.19434         0.004649     -0.002998     -0.003857
      9.45391      7.55535      5.18304        -0.003011      0.012047     -0.002784
      1.95095      1.90212      6.86818         0.005617      0.002465      0.008762
      1.88398      5.70847      6.81241        -0.006739      0.000355     -0.000276
      1.92467      9.42612      6.78289        -0.006138     -0.006339     -0.014516
      5.64436      1.90402      6.74562         0.006088      0.006637     -0.012739
      5.68864      5.67114      6.75813        -0.010812      0.012178     -0.002206
      5.68362      9.44003      6.74999        -0.001333      0.001274     -0.005979
      9.43067      1.90140      6.79847         0.005447     -0.002534     -0.009493
      9.44034      5.68179      6.76134         0.006022      0.001873      0.008250
      9.40378      9.44279      6.73978        -0.002118      0.009164     -0.003906
      1.91003     -0.04223      9.12959        -0.001464      0.002201     -0.010335
      1.88029      3.79285      9.19012         0.007461     -0.004402     -0.002874
      1.89095      7.62440      9.18668        -0.012226     -0.002444     -0.009698
      5.66670      0.01907      9.14424         0.005795     -0.003499     -0.005356
      5.66844      3.77899      9.17361         0.002985      0.000620     -0.000384
      5.67346      7.56020      9.16289        -0.016008     -0.002436      0.007565
      9.39264     11.27858      9.09169        -0.002715     -0.005525     -0.004092
      9.43480      3.79523      9.16138        -0.006897     -0.000537      0.003998
      9.44383      7.62743      9.17416        -0.001676     -0.003893      0.003385
      0.00089     11.27022      7.48931         0.001868      0.002657     -0.012469
     -0.00070      3.79780      7.55644         0.013824     -0.001287      0.000162
      0.00216      7.57746      7.61209         0.004021      0.007285      0.005334
      3.79911     11.29878      7.57463        -0.011084      0.008566      0.003581
      3.78273      3.82403      7.61581        -0.007762     -0.005060      0.009888
      3.78787      7.54173      7.60555         0.004285      0.006549      0.005642
      7.51600      0.02178      7.54312         0.009141      0.002402      0.001826
      7.54131      3.78222      7.59439        -0.000459      0.006381      0.006471
      7.55813      7.54214      7.59797        -0.013110      0.002571      0.001027
 -----------------------------------------------------------------------------------
    total drift:                               -0.051368     -0.092144     -0.128011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28363072 eV

  energy  without entropy=    -1176.28363072  energy(sigma->0) =    -1176.28363072
 
 d Force = 0.1641085E-03[ 0.143E-03, 0.185E-03]  d Energy = 0.1620732E-03 0.204E-05
 d Force = 0.3881254E+00[ 0.388E+00, 0.388E+00]  d Ewald  = 0.3881257E+00-0.321E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8009: real time    2.8104


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000162  1 .order   -0.000164   -0.000185   -0.000143
  (g-gl).g = 0.699E-03      g.g   = 0.651E-03  gl.gl    = 0.458E-03
 g(Force)  = 0.651E-03   g(Stress)= 0.000E+00 ortho     =-0.390E-04
 gamma     =   1.52740
 trial     =   0.31284
 opt step  =   1.25135  (harmonic =   1.38962) maximal distance =0.00189673
 next E    = -1176.283879   (d E  =  -0.00041)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0643
    FEWALD:  cpu time    0.0026: real time    0.0026

 real space projection operators:
  total allocation   :      26260.77 KBytes
  max/ min on nodes  :       2201.70       2179.84

    ORTHCH:  cpu time    0.3209: real time    0.3242
     LOOP+:  cpu time  370.8403: real time  380.1217


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3147: real time    0.3209
    SETDIJ:  cpu time    2.4193: real time    2.4449
     EDDAV:  cpu time   58.2418: real time   58.7856
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1238
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.0968: real time   61.6774

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.5378385E-02  (-0.2491931E-01)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9812259 magnetization       0.0002405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.56928244
  -Hartree energ DENC   =    -26075.72468376
  -exchange      EXHF   =      2658.00394021
  -V(xc)+E(xc)   XCENC  =      3214.40001831
  PAW double counting   =    104464.35129579  -103503.94990579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.60675868
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.27825347 eV

  energy without entropy =    -1176.27825347  energy(sigma->0) =    -1176.27825347
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3249
    SETDIJ:  cpu time    2.4695: real time    2.4985
     EDDAV:  cpu time   58.5942: real time   59.2252
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1231
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5096: real time   62.1741

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.5065671E-02  (-0.2625593E-02)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9809870 magnetization       0.0002259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.56928244
  -Hartree energ DENC   =    -26075.65486879
  -exchange      EXHF   =      2657.99192053
  -V(xc)+E(xc)   XCENC  =      3214.39677843
  PAW double counting   =    104463.66417512  -103503.26895832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.66020654
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28331914 eV

  energy without entropy =    -1176.28331914  energy(sigma->0) =    -1176.28331914
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3251: real time    0.3259
    SETDIJ:  cpu time    2.4424: real time    2.4458
     EDDAV:  cpu time   63.8077: real time   64.9935
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1282: real time    0.1301
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   66.7059: real time   67.8976

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.3793737E-03  (-0.2495401E-03)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9809327 magnetization       0.0002178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.56928244
  -Hartree energ DENC   =    -26075.60492304
  -exchange      EXHF   =      2657.99456297
  -V(xc)+E(xc)   XCENC  =      3214.39563798
  PAW double counting   =    104462.97254060  -103502.57991596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.70944151
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28369852 eV

  energy without entropy =    -1176.28369852  energy(sigma->0) =    -1176.28369852
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3242: real time    0.3261
    SETDIJ:  cpu time    2.4544: real time    2.4656
     EDDAV:  cpu time   59.3195: real time   59.9543
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1242: real time    0.1261
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.2248: real time   62.8747

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1277575E-04  (-0.1315094E-04)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9808957 magnetization       0.0002131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.56928244
  -Hartree energ DENC   =    -26075.58629898
  -exchange      EXHF   =      2657.99539744
  -V(xc)+E(xc)   XCENC  =      3214.39538987
  PAW double counting   =    104462.56655700  -103502.17310151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.72947000
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28368574 eV

  energy without entropy =    -1176.28368574  energy(sigma->0) =    -1176.28368574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3238: real time    0.3273
    SETDIJ:  cpu time    2.4344: real time    2.4451
     EDDAV:  cpu time   57.4763: real time   58.1397
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2355: real time   60.9130

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4869449E-05  (-0.2272024E-05)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9808957 magnetization       0.0002131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.56928244
  -Hartree energ DENC   =    -26075.58060043
  -exchange      EXHF   =      2657.99575590
  -V(xc)+E(xc)   XCENC  =      3214.39539084
  PAW double counting   =    104462.34830413  -103501.95341869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.73695307
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28368087 eV

  energy without entropy =    -1176.28368087  energy(sigma->0) =    -1176.28368087
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0897       2 -72.0676       3 -72.0805       4 -72.4815       5 -72.5190
       6 -72.1050       7 -72.4391       8 -72.4831       9 -72.0292      10 -72.0403
      11 -72.4196      12 -72.4931      13 -72.4290      14 -72.4994      15 -72.4558
      16 -72.4067      17 -72.4539      18 -72.4654      19 -72.3560      20 -72.4677
      21 -72.4693      22 -72.4616      23 -72.5179      24 -72.3641      25 -72.3757
      26 -72.4666      27 -72.0170      28 -72.4500      29 -72.4983      30 -72.4114
      31 -72.4520      32 -72.5015      33 -72.0507      34 -72.4028      35 -72.4306
      36 -63.8589      37 -64.0969      38 -64.1334      39 -64.1434      40 -64.1642
      41 -64.1794      42 -64.0839      43 -64.1080      44 -64.1078      45 -68.9125
      46 -63.8952      47 -64.6610      48 -64.2052      49 -64.1493      50 -64.1765
      51 -64.1380      52 -64.1002      53 -64.1196      54 -63.8664      55 -64.0798
      56 -64.1405      57 -64.1379      58 -64.1126      59 -64.1872      60 -64.1222
      61 -64.1048      62 -64.1721      63 -68.9124      64 -64.1303      65 -64.1934
      66 -64.6805      67 -64.1281      68 -64.1836      69 -63.9045      70 -64.0928
      71 -64.1507      72 -64.2026      73 -64.1357      74 -64.1403      75 -64.1772
      76 -64.1450      77 -64.1538      78 -64.1203      79 -64.0310      80 -64.0721
      81 -64.4210      82 -64.2443      83 -64.3160      84 -64.1972      85 -64.1598
      86 -64.1897      87 -63.9725      88 -64.0568      89 -64.0967      90 -64.1910
      91 -64.1066      92 -64.1751      93 -64.1266      94 -64.0843      95 -64.1510
      96 -64.1536      97 -64.0237      98 -64.1381      99 -64.4290     100 -63.9864
     101 -64.1928     102 -64.3170     103 -64.0860     104 -64.1805     105 -64.2514
     106 -64.0559     107 -64.1727
 
 
 
 E-fermi :   2.3966     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966412455

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4915      1.00000
      2     -58.4803      1.00000
      3     -58.4678      1.00000
      4     -58.4665      1.00000
      5     -58.4618      1.00000
      6     -58.4572      1.00000
      7     -58.4456      1.00000
      8     -58.4439      1.00000
      9     -58.4436      1.00000
     10     -58.4374      1.00000
     11     -58.4356      1.00000
     12     -58.4305      1.00000
     13     -58.4273      1.00000
     14     -58.4153      1.00000
     15     -58.4138      1.00000
     16     -58.4105      1.00000
     17     -58.4084      1.00000
     18     -58.3985      1.00000
     19     -58.3960      1.00000
     20     -58.3947      1.00000
     21     -58.3930      1.00000
     22     -58.3904      1.00000
     23     -58.3660      1.00000
     24     -58.3626      1.00000
     25     -58.3402      1.00000
     26     -58.3326      1.00000
     27     -58.3285      1.00000
     28     -58.1300      1.00000
     29     -58.1187      1.00000
     30     -58.1032      1.00000
     31     -58.0898      1.00000
     32     -58.0668      1.00000
     33     -58.0568      1.00000
     34     -58.0349      1.00000
     35     -58.0227      1.00000
     36     -33.3141      1.00000
     37     -33.2908      1.00000
     38     -33.2789      1.00000
     39     -33.2611      1.00000
     40     -33.2575      1.00000
     41     -33.2553      1.00000
     42     -33.2339      1.00000
     43     -33.2289      1.00000
     44     -33.2101      1.00000
     45     -33.2088      1.00000
     46     -33.2047      1.00000
     47     -33.2037      1.00000
     48     -33.1999      1.00000
     49     -33.1913      1.00000
     50     -33.1841      1.00000
     51     -33.1707      1.00000
     52     -33.1639      1.00000
     53     -33.1597      1.00000
     54     -33.1496      1.00000
     55     -33.1398      1.00000
     56     -33.1322      1.00000
     57     -33.1225      1.00000
     58     -33.1186      1.00000
     59     -33.1172      1.00000
     60     -33.1133      1.00000
     61     -33.1083      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0909      1.00000
     65     -33.0865      1.00000
     66     -33.0836      1.00000
     67     -33.0727      1.00000
     68     -33.0698      1.00000
     69     -33.0691      1.00000
     70     -33.0650      1.00000
     71     -33.0645      1.00000
     72     -33.0526      1.00000
     73     -33.0510      1.00000
     74     -33.0490      1.00000
     75     -33.0452      1.00000
     76     -33.0393      1.00000
     77     -33.0368      1.00000
     78     -33.0331      1.00000
     79     -33.0290      1.00000
     80     -33.0275      1.00000
     81     -33.0230      1.00000
     82     -33.0225      1.00000
     83     -33.0153      1.00000
     84     -33.0110      1.00000
     85     -33.0068      1.00000
     86     -32.9994      1.00000
     87     -32.9974      1.00000
     88     -32.9923      1.00000
     89     -32.9913      1.00000
     90     -32.9874      1.00000
     91     -32.9780      1.00000
     92     -32.9708      1.00000
     93     -32.9664      1.00000
     94     -32.9593      1.00000
     95     -32.9576      1.00000
     96     -32.9481      1.00000
     97     -32.9478      1.00000
     98     -32.9437      1.00000
     99     -32.9422      1.00000
    100     -32.9354      1.00000
    101     -32.9302      1.00000
    102     -32.9236      1.00000
    103     -32.9178      1.00000
    104     -32.9151      1.00000
    105     -32.9136      1.00000
    106     -32.9047      1.00000
    107     -32.9035      1.00000
    108     -32.8996      1.00000
    109     -32.8886      1.00000
    110     -32.8873      1.00000
    111     -32.8841      1.00000
    112     -32.8806      1.00000
    113     -32.8781      1.00000
    114     -32.8718      1.00000
    115     -32.8635      1.00000
    116     -32.8584      1.00000
    117     -32.8556      1.00000
    118     -32.8489      1.00000
    119     -32.8439      1.00000
    120     -32.8193      1.00000
    121     -32.7898      1.00000
    122     -32.7720      1.00000
    123     -32.7666      1.00000
    124     -32.7630      1.00000
    125     -32.7181      1.00000
    126     -32.7108      1.00000
    127     -32.7047      1.00000
    128     -32.6925      1.00000
    129     -32.6914      1.00000
    130     -32.6855      1.00000
    131     -32.6765      1.00000
    132     -32.6740      1.00000
    133     -32.6699      1.00000
    134     -32.6603      1.00000
    135     -32.6375      1.00000
    136     -32.6282      1.00000
    137     -32.6149      1.00000
    138     -32.5981      1.00000
    139     -32.5743      1.00000
    140     -32.5607      1.00000
    141     -26.5507      1.00000
    142     -17.1674      1.00000
    143     -16.8087      1.00000
    144     -16.7983      1.00000
    145     -16.7675      1.00000
    146     -16.7020      1.00000
    147     -16.5834      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4996      1.00000
    151     -16.4677      1.00000
    152     -16.4271      1.00000
    153     -16.2782      1.00000
    154     -16.2357      1.00000
    155     -16.2203      1.00000
    156     -16.1214      1.00000
    157     -16.0984      1.00000
    158     -16.0510      1.00000
    159     -15.9797      1.00000
    160     -15.9686      1.00000
    161     -15.9613      1.00000
    162     -15.9528      1.00000
    163     -15.9513      1.00000
    164     -15.9449      1.00000
    165     -15.9089      1.00000
    166     -15.9062      1.00000
    167     -15.8974      1.00000
    168     -15.8842      1.00000
    169     -15.8727      1.00000
    170     -15.8646      1.00000
    171     -15.8555      1.00000
    172     -15.8466      1.00000
    173     -15.8412      1.00000
    174     -15.8297      1.00000
    175     -15.8107      1.00000
    176     -15.8054      1.00000
    177     -15.7803      1.00000
    178     -15.7508      1.00000
    179     -15.6969      1.00000
    180     -15.6670      1.00000
    181     -15.6599      1.00000
    182     -15.6477      1.00000
    183     -15.6394      1.00000
    184     -15.6319      1.00000
    185     -15.6277      1.00000
    186     -15.6058      1.00000
    187     -15.5779      1.00000
    188     -15.5618      1.00000
    189     -15.5548      1.00000
    190     -15.5436      1.00000
    191     -15.5311      1.00000
    192     -15.5258      1.00000
    193     -15.5154      1.00000
    194     -15.4982      1.00000
    195     -15.4838      1.00000
    196     -15.4756      1.00000
    197     -15.4660      1.00000
    198     -15.4571      1.00000
    199     -15.4460      1.00000
    200     -15.4371      1.00000
    201     -15.4292      1.00000
    202     -15.4104      1.00000
    203     -15.4000      1.00000
    204     -15.3718      1.00000
    205     -15.3465      1.00000
    206     -15.3324      1.00000
    207     -15.3026      1.00000
    208     -15.1707      1.00000
    209     -15.1052      1.00000
    210     -15.0732      1.00000
    211     -15.0484      1.00000
    212     -13.2909      1.00000
    213      -6.4549      1.00000
    214      -6.0929      1.00000
    215      -4.2966      1.00000
    216      -3.0479      1.00000
    217      -3.0156      1.00000
    218      -3.0135      1.00000
    219      -2.9825      1.00000
    220      -2.9785      1.00000
    221      -2.9672      1.00000
    222      -2.9652      1.00000
    223      -2.9555      1.00000
    224      -2.9224      1.00000
    225      -2.9037      1.00000
    226      -2.9008      1.00000
    227      -2.8872      1.00000
    228      -2.8484      1.00000
    229      -2.8461      1.00000
    230      -2.8405      1.00000
    231      -2.8010      1.00000
    232      -2.7697      1.00000
    233      -2.7469      1.00000
    234      -2.7310      1.00000
    235      -2.6407      1.00000
    236      -2.5137      1.00000
    237      -2.4997      1.00000
    238      -2.4307      1.00000
    239      -2.3739      1.00000
    240      -2.3695      1.00000
    241      -2.3249      1.00000
    242      -2.3181      1.00000
    243      -2.2636      1.00000
    244      -2.1692      1.00000
    245      -2.1474      1.00000
    246      -2.1344      1.00000
    247      -2.0910      1.00000
    248      -1.9837      1.00000
    249      -1.9791      1.00000
    250      -1.9766      1.00000
    251      -1.9332      1.00000
    252      -1.9291      1.00000
    253      -1.9207      1.00000
    254      -1.9113      1.00000
    255      -1.9065      1.00000
    256      -1.9015      1.00000
    257      -1.8872      1.00000
    258      -1.8814      1.00000
    259      -1.8647      1.00000
    260      -1.8571      1.00000
    261      -1.8307      1.00000
    262      -1.8115      1.00000
    263      -1.7817      1.00000
    264      -1.7766      1.00000
    265      -1.7613      1.00000
    266      -1.7428      1.00000
    267      -1.7184      1.00000
    268      -1.7100      1.00000
    269      -1.7016      1.00000
    270      -1.6628      1.00000
    271      -1.6512      1.00000
    272      -1.6400      1.00000
    273      -1.6392      1.00000
    274      -1.6091      1.00000
    275      -1.5948      1.00000
    276      -1.5751      1.00000
    277      -1.5633      1.00000
    278      -1.4594      1.00000
    279      -1.4385      1.00000
    280      -1.4223      1.00000
    281      -1.4120      1.00000
    282      -1.3615      1.00000
    283      -1.3540      1.00000
    284      -1.3195      1.00000
    285      -1.2964      1.00000
    286      -1.2915      1.00000
    287      -1.2623      1.00000
    288      -1.2561      1.00000
    289      -1.2322      1.00000
    290      -1.2243      1.00000
    291      -1.2174      1.00000
    292      -1.2114      1.00000
    293      -1.1834      1.00000
    294      -1.1741      1.00000
    295      -1.1562      1.00000
    296      -1.1479      1.00000
    297      -1.1297      1.00000
    298      -1.1247      1.00000
    299      -1.1095      1.00000
    300      -1.1002      1.00000
    301      -1.0827      1.00000
    302      -1.0782      1.00000
    303      -1.0634      1.00000
    304      -1.0546      1.00000
    305      -1.0375      1.00000
    306      -1.0235      1.00000
    307      -1.0169      1.00000
    308      -0.9942      1.00000
    309      -0.9730      1.00000
    310      -0.9551      1.00000
    311      -0.9521      1.00000
    312      -0.9487      1.00000
    313      -0.9476      1.00000
    314      -0.9124      1.00000
    315      -0.9075      1.00000
    316      -0.8996      1.00000
    317      -0.8394      1.00000
    318      -0.8179      1.00000
    319      -0.7974      1.00000
    320      -0.7557      1.00000
    321      -0.7120      1.00000
    322      -0.7112      1.00000
    323      -0.6325      1.00000
    324      -0.5967      1.00000
    325      -0.5459      1.00000
    326      -0.5313      1.00000
    327      -0.4901      1.00000
    328      -0.3437      1.00000
    329      -0.2887      1.00000
    330      -0.2351      1.00000
    331      -0.2193      1.00000
    332      -0.2056      1.00000
    333      -0.1662      1.00000
    334      -0.1356      1.00000
    335      -0.1249      1.00000
    336      -0.1029      1.00000
    337      -0.1012      1.00000
    338      -0.0846      1.00000
    339      -0.0679      1.00000
    340      -0.0466      1.00000
    341      -0.0395      1.00000
    342      -0.0342      1.00000
    343      -0.0255      1.00000
    344      -0.0149      1.00000
    345       0.0599      1.00000
    346       0.0723      1.00000
    347       0.1170      1.00000
    348       0.1386      1.00000
    349       0.1687      1.00000
    350       0.2883      1.00000
    351       0.3345      1.00000
    352       0.3558      1.00000
    353       0.3787      1.00000
    354       0.4016      1.00000
    355       0.4120      1.00000
    356       0.4482      1.00000
    357       0.4594      1.00000
    358       0.4865      1.00000
    359       0.4926      1.00000
    360       0.5393      1.00000
    361       0.5501      1.00000
    362       0.5606      1.00000
    363       0.5950      1.00000
    364       0.6283      1.00000
    365       0.6529      1.00000
    366       0.6629      1.00000
    367       0.6879      1.00000
    368       0.7159      1.00000
    369       0.7243      1.00000
    370       0.7494      1.00000
    371       0.7782      1.00000
    372       0.8008      1.00000
    373       0.8304      1.00000
    374       0.8411      1.00000
    375       0.9289      1.00000
    376       0.9343      1.00000
    377       0.9982      1.00000
    378       1.0334      1.00000
    379       1.0654      1.00000
    380       1.0747      1.00000
    381       1.0878      1.00000
    382       1.1353      1.00000
    383       1.1618      1.00000
    384       1.1839      1.00000
    385       1.1937      1.00000
    386       1.2211      1.00000
    387       1.2458      1.00000
    388       1.2649      1.00000
    389       1.2963      1.00000
    390       1.2981      1.00000
    391       1.3101      1.00000
    392       1.3244      1.00000
    393       1.3644      1.00000
    394       1.3682      1.00000
    395       1.3717      1.00000
    396       1.3904      1.00000
    397       1.3955      1.00000
    398       1.4004      1.00000
    399       1.4168      1.00000
    400       1.4245      1.00000
    401       1.4375      1.00000
    402       1.4444      1.00000
    403       1.4515      1.00000
    404       1.4857      1.00000
    405       1.5095      1.00000
    406       1.5462      1.00000
    407       1.5595      1.00000
    408       1.5914      1.00000
    409       1.6210      1.00000
    410       1.6454      1.00000
    411       1.6624      1.00000
    412       1.6810      1.00000
    413       1.7803      1.00000
    414       1.8627      1.00000
    415       1.9056      1.00000
    416       1.9403      1.00000
    417       1.9622      1.00000
    418       1.9760      1.00000
    419       1.9842      1.00000
    420       1.9896      1.00000
    421       2.0071      1.00000
    422       2.0275      1.00000
    423       2.0857      1.00000
    424       2.1329      1.00000
    425       2.1388      1.00000
    426       2.1579      1.00000
    427       5.0147      0.00000
    428       6.0207      0.00000
    429       6.3599      0.00000
    430       6.4563      0.00000
    431       6.7500      0.00000
    432       6.8925      0.00000
    433       6.9072      0.00000
    434       6.9255      0.00000
    435       6.9502      0.00000
    436       6.9595      0.00000
    437       6.9674      0.00000
    438       6.9769      0.00000
    439       6.9915      0.00000
    440       7.0583      0.00000
    441       7.0895      0.00000
    442       7.0937      0.00000
    443       7.1017      0.00000
    444       7.1119      0.00000
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    498       7.9679      0.00000
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    500       7.9925      0.00000
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    502       8.0413      0.00000
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    526       8.7335      0.00000
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    566      10.1975      0.00000
    567      10.2133      0.00000
    568      10.2276      0.00000
 Fermi energy:         2.3966412455

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4915      1.00000
      2     -58.4804      1.00000
      3     -58.4680      1.00000
      4     -58.4665      1.00000
      5     -58.4617      1.00000
      6     -58.4572      1.00000
      7     -58.4455      1.00000
      8     -58.4439      1.00000
      9     -58.4436      1.00000
     10     -58.4374      1.00000
     11     -58.4356      1.00000
     12     -58.4305      1.00000
     13     -58.4273      1.00000
     14     -58.4153      1.00000
     15     -58.4138      1.00000
     16     -58.4105      1.00000
     17     -58.4084      1.00000
     18     -58.3990      1.00000
     19     -58.3960      1.00000
     20     -58.3943      1.00000
     21     -58.3930      1.00000
     22     -58.3903      1.00000
     23     -58.3660      1.00000
     24     -58.3626      1.00000
     25     -58.3401      1.00000
     26     -58.3326      1.00000
     27     -58.3285      1.00000
     28     -58.1308      1.00000
     29     -58.1180      1.00000
     30     -58.1046      1.00000
     31     -58.0883      1.00000
     32     -58.0680      1.00000
     33     -58.0555      1.00000
     34     -58.0327      1.00000
     35     -58.0250      1.00000
     36     -33.3141      1.00000
     37     -33.2908      1.00000
     38     -33.2789      1.00000
     39     -33.2611      1.00000
     40     -33.2575      1.00000
     41     -33.2553      1.00000
     42     -33.2339      1.00000
     43     -33.2289      1.00000
     44     -33.2101      1.00000
     45     -33.2088      1.00000
     46     -33.2047      1.00000
     47     -33.2037      1.00000
     48     -33.1999      1.00000
     49     -33.1913      1.00000
     50     -33.1841      1.00000
     51     -33.1707      1.00000
     52     -33.1639      1.00000
     53     -33.1597      1.00000
     54     -33.1496      1.00000
     55     -33.1398      1.00000
     56     -33.1322      1.00000
     57     -33.1225      1.00000
     58     -33.1186      1.00000
     59     -33.1172      1.00000
     60     -33.1133      1.00000
     61     -33.1083      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0909      1.00000
     65     -33.0865      1.00000
     66     -33.0836      1.00000
     67     -33.0728      1.00000
     68     -33.0698      1.00000
     69     -33.0691      1.00000
     70     -33.0650      1.00000
     71     -33.0646      1.00000
     72     -33.0526      1.00000
     73     -33.0511      1.00000
     74     -33.0490      1.00000
     75     -33.0452      1.00000
     76     -33.0393      1.00000
     77     -33.0368      1.00000
     78     -33.0331      1.00000
     79     -33.0290      1.00000
     80     -33.0275      1.00000
     81     -33.0229      1.00000
     82     -33.0226      1.00000
     83     -33.0153      1.00000
     84     -33.0109      1.00000
     85     -33.0069      1.00000
     86     -32.9995      1.00000
     87     -32.9974      1.00000
     88     -32.9923      1.00000
     89     -32.9913      1.00000
     90     -32.9874      1.00000
     91     -32.9780      1.00000
     92     -32.9708      1.00000
     93     -32.9664      1.00000
     94     -32.9593      1.00000
     95     -32.9576      1.00000
     96     -32.9481      1.00000
     97     -32.9478      1.00000
     98     -32.9437      1.00000
     99     -32.9422      1.00000
    100     -32.9354      1.00000
    101     -32.9302      1.00000
    102     -32.9236      1.00000
    103     -32.9178      1.00000
    104     -32.9151      1.00000
    105     -32.9135      1.00000
    106     -32.9050      1.00000
    107     -32.9033      1.00000
    108     -32.8996      1.00000
    109     -32.8886      1.00000
    110     -32.8875      1.00000
    111     -32.8841      1.00000
    112     -32.8803      1.00000
    113     -32.8781      1.00000
    114     -32.8725      1.00000
    115     -32.8628      1.00000
    116     -32.8584      1.00000
    117     -32.8556      1.00000
    118     -32.8488      1.00000
    119     -32.8439      1.00000
    120     -32.8193      1.00000
    121     -32.7903      1.00000
    122     -32.7720      1.00000
    123     -32.7663      1.00000
    124     -32.7631      1.00000
    125     -32.7178      1.00000
    126     -32.7112      1.00000
    127     -32.7054      1.00000
    128     -32.6924      1.00000
    129     -32.6910      1.00000
    130     -32.6858      1.00000
    131     -32.6765      1.00000
    132     -32.6739      1.00000
    133     -32.6695      1.00000
    134     -32.6602      1.00000
    135     -32.6362      1.00000
    136     -32.6294      1.00000
    137     -32.6143      1.00000
    138     -32.5987      1.00000
    139     -32.5734      1.00000
    140     -32.5617      1.00000
    141     -26.5502      1.00000
    142     -17.1674      1.00000
    143     -16.8087      1.00000
    144     -16.7982      1.00000
    145     -16.7675      1.00000
    146     -16.7020      1.00000
    147     -16.5833      1.00000
    148     -16.5727      1.00000
    149     -16.5222      1.00000
    150     -16.4996      1.00000
    151     -16.4678      1.00000
    152     -16.4269      1.00000
    153     -16.2782      1.00000
    154     -16.2357      1.00000
    155     -16.2203      1.00000
    156     -16.1214      1.00000
    157     -16.0983      1.00000
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    159     -15.9795      1.00000
    160     -15.9687      1.00000
    161     -15.9614      1.00000
    162     -15.9523      1.00000
    163     -15.9517      1.00000
    164     -15.9448      1.00000
    165     -15.9089      1.00000
    166     -15.9062      1.00000
    167     -15.8974      1.00000
    168     -15.8841      1.00000
    169     -15.8727      1.00000
    170     -15.8647      1.00000
    171     -15.8555      1.00000
    172     -15.8468      1.00000
    173     -15.8411      1.00000
    174     -15.8298      1.00000
    175     -15.8108      1.00000
    176     -15.8051      1.00000
    177     -15.7802      1.00000
    178     -15.7508      1.00000
    179     -15.6971      1.00000
    180     -15.6670      1.00000
    181     -15.6598      1.00000
    182     -15.6475      1.00000
    183     -15.6395      1.00000
    184     -15.6316      1.00000
    185     -15.6279      1.00000
    186     -15.6058      1.00000
    187     -15.5779      1.00000
    188     -15.5614      1.00000
    189     -15.5546      1.00000
    190     -15.5440      1.00000
    191     -15.5309      1.00000
    192     -15.5259      1.00000
    193     -15.5154      1.00000
    194     -15.4980      1.00000
    195     -15.4837      1.00000
    196     -15.4756      1.00000
    197     -15.4659      1.00000
    198     -15.4571      1.00000
    199     -15.4458      1.00000
    200     -15.4370      1.00000
    201     -15.4291      1.00000
    202     -15.4109      1.00000
    203     -15.4001      1.00000
    204     -15.3718      1.00000
    205     -15.3464      1.00000
    206     -15.3325      1.00000
    207     -15.3027      1.00000
    208     -15.1718      1.00000
    209     -15.1068      1.00000
    210     -15.0741      1.00000
    211     -15.0454      1.00000
    212     -13.2902      1.00000
    213      -6.4620      1.00000
    214      -6.0948      1.00000
    215      -4.2843      1.00000
    216      -3.0480      1.00000
    217      -3.0156      1.00000
    218      -3.0136      1.00000
    219      -2.9829      1.00000
    220      -2.9784      1.00000
    221      -2.9670      1.00000
    222      -2.9654      1.00000
    223      -2.9554      1.00000
    224      -2.9224      1.00000
    225      -2.9037      1.00000
    226      -2.9008      1.00000
    227      -2.8871      1.00000
    228      -2.8487      1.00000
    229      -2.8459      1.00000
    230      -2.8404      1.00000
    231      -2.8010      1.00000
    232      -2.7697      1.00000
    233      -2.7472      1.00000
    234      -2.7308      1.00000
    235      -2.6407      1.00000
    236      -2.5145      1.00000
    237      -2.4990      1.00000
    238      -2.4308      1.00000
    239      -2.3740      1.00000
    240      -2.3692      1.00000
    241      -2.3246      1.00000
    242      -2.3183      1.00000
    243      -2.2632      1.00000
    244      -2.1696      1.00000
    245      -2.1474      1.00000
    246      -2.1337      1.00000
    247      -2.0915      1.00000
    248      -1.9834      1.00000
    249      -1.9783      1.00000
    250      -1.9771      1.00000
    251      -1.9331      1.00000
    252      -1.9289      1.00000
    253      -1.9209      1.00000
    254      -1.9111      1.00000
    255      -1.9058      1.00000
    256      -1.9016      1.00000
    257      -1.8873      1.00000
    258      -1.8815      1.00000
    259      -1.8647      1.00000
    260      -1.8571      1.00000
    261      -1.8307      1.00000
    262      -1.8113      1.00000
    263      -1.7820      1.00000
    264      -1.7762      1.00000
    265      -1.7614      1.00000
    266      -1.7426      1.00000
    267      -1.7184      1.00000
    268      -1.7100      1.00000
    269      -1.7018      1.00000
    270      -1.6632      1.00000
    271      -1.6511      1.00000
    272      -1.6405      1.00000
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    274      -1.6092      1.00000
    275      -1.5947      1.00000
    276      -1.5749      1.00000
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    278      -1.4599      1.00000
    279      -1.4381      1.00000
    280      -1.4228      1.00000
    281      -1.4117      1.00000
    282      -1.3611      1.00000
    283      -1.3545      1.00000
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    285      -1.2963      1.00000
    286      -1.2915      1.00000
    287      -1.2622      1.00000
    288      -1.2562      1.00000
    289      -1.2319      1.00000
    290      -1.2248      1.00000
    291      -1.2170      1.00000
    292      -1.2117      1.00000
    293      -1.1834      1.00000
    294      -1.1741      1.00000
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    296      -1.1482      1.00000
    297      -1.1290      1.00000
    298      -1.1256      1.00000
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    300      -1.1005      1.00000
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    473       7.5117      0.00000
    474       7.5401      0.00000
    475       7.5538      0.00000
    476       7.5623      0.00000
    477       7.5752      0.00000
    478       7.5954      0.00000
    479       7.6046      0.00000
    480       7.6091      0.00000
    481       7.6215      0.00000
    482       7.6276      0.00000
    483       7.6648      0.00000
    484       7.6740      0.00000
    485       7.6906      0.00000
    486       7.7190      0.00000
    487       7.7381      0.00000
    488       7.7635      0.00000
    489       7.7791      0.00000
    490       7.8674      0.00000
    491       7.8744      0.00000
    492       7.8798      0.00000
    493       7.8854      0.00000
    494       7.9101      0.00000
    495       7.9182      0.00000
    496       7.9524      0.00000
    497       7.9627      0.00000
    498       7.9674      0.00000
    499       7.9814      0.00000
    500       7.9924      0.00000
    501       8.0166      0.00000
    502       8.0415      0.00000
    503       8.0568      0.00000
    504       8.1060      0.00000
    505       8.1694      0.00000
    506       8.2441      0.00000
    507       8.2814      0.00000
    508       8.2869      0.00000
    509       8.3015      0.00000
    510       8.3428      0.00000
    511       8.3449      0.00000
    512       8.3791      0.00000
    513       8.3822      0.00000
    514       8.3883      0.00000
    515       8.4081      0.00000
    516       8.4288      0.00000
    517       8.4598      0.00000
    518       8.4748      0.00000
    519       8.4833      0.00000
    520       8.5039      0.00000
    521       8.5758      0.00000
    522       8.5951      0.00000
    523       8.5965      0.00000
    524       8.6557      0.00000
    525       8.6605      0.00000
    526       8.7336      0.00000
    527       8.8295      0.00000
    528       8.8460      0.00000
    529       8.8786      0.00000
    530       8.9023      0.00000
    531       8.9496      0.00000
    532       8.9839      0.00000
    533       9.0097      0.00000
    534       9.0283      0.00000
    535       9.0557      0.00000
    536       9.1124      0.00000
    537       9.1541      0.00000
    538       9.1913      0.00000
    539       9.1943      0.00000
    540       9.2209      0.00000
    541       9.2331      0.00000
    542       9.2636      0.00000
    543       9.2748      0.00000
    544       9.3513      0.00000
    545       9.3631      0.00000
    546       9.4977      0.00000
    547       9.5312      0.00000
    548       9.6900      0.00000
    549       9.7124      0.00000
    550       9.7856      0.00000
    551       9.8209      0.00000
    552       9.8249      0.00000
    553       9.8519      0.00000
    554       9.8884      0.00000
    555       9.9009      0.00000
    556       9.9193      0.00000
    557       9.9371      0.00000
    558       9.9630      0.00000
    559       9.9836      0.00000
    560      10.0138      0.00000
    561      10.0635      0.00000
    562      10.0678      0.00000
    563      10.0949      0.00000
    564      10.1437      0.00000
    565      10.1591      0.00000
    566      10.1973      0.00000
    567      10.2135      0.00000
    568      10.2283      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.046   0.518  -0.293   0.009  -0.311   0.029  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.055  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.014  -0.036  -0.007   0.007
 -0.003  -0.046   0.005   0.002   0.020   0.030   0.010   0.046   3.163  -0.069   0.079   0.586   0.179  -1.888   0.041  -0.054
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.069   4.293  -0.605  -0.050  -1.332   0.041  -2.671   0.377
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.055  -0.010   0.079  -0.605   8.541   0.054   0.517  -0.055   0.373  -5.562
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.050   0.054   3.259   0.058  -0.374   0.030  -0.037
 -0.032  -0.311   0.093   0.062  -0.003   0.453   0.301  -0.014   0.179  -1.332   0.517   0.058  10.446  -0.122   0.867  -0.357
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.036  -1.888   0.041  -0.055  -0.374  -0.122   1.132  -0.026   0.038
 -0.034  -0.323   0.071  -0.002  -0.002   0.289   0.019  -0.007   0.041  -2.671   0.373   0.030   0.867  -0.026   1.689  -0.245
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.054   0.377  -5.562  -0.037  -0.357   0.038  -0.245   3.665
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.030  -0.037  -2.070  -0.038   0.243  -0.019   0.026
  0.027   0.196  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.122   0.864  -0.359  -0.038  -6.924   0.085  -0.580   0.253
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.244
    7        2.230   6.319   1.617  10.166
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.315   1.675  10.225
   11        2.231   6.302   1.672  10.204
   12        2.230   6.320   1.627  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.611  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.328   1.772  10.352
   28        2.229   6.316   1.625  10.170
   29        2.230   6.320   1.626  10.176
   30        2.231   6.302   1.678  10.212
   31        2.230   6.320   1.619  10.168
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.344   0.000   4.962
   46        1.596   3.497   0.000   5.094
   47        1.584   3.564   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.340   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.577   3.557   0.000   5.134
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.550   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.548   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.290  57.819 725.941



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.009   0.000   0.009
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1156: real time    0.1167
    FORLOC:  cpu time    0.0329: real time    0.0331
    FORHF :  cpu time  115.7412: real time  117.5148
    FORNL :  cpu time    0.8346: real time    0.8352
    STRESS:  cpu time    2.4693: real time    2.5251
    FORCOR:  cpu time    0.3409: real time    0.3491
    FORHAR:  cpu time    0.0464: real time    0.0464
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.01674-21474.69368-14975.37959   210.11965   314.91529   305.44167
  Hartree  7278.44587  7282.07024 11515.04196    88.42634   195.34630   190.46950
  E(xc)   -3311.03401 -3311.03595 -3309.93949     0.37481     0.23354     0.22176
  Local     -83.70805   -90.22609-10768.96330  -275.21558  -502.12317  -488.13875
  n-local -1039.53142 -1039.46956 -1036.35501    -2.49320    -2.48326    -2.50218
  augment  2306.35733  2306.33196  2302.06591    -1.31848     0.29891     0.31078
  Kinetic 15836.41589 15836.34685 15789.31243   -19.31704    -4.03238    -3.65543
  Fock    -2681.58344 -2681.43825 -2681.25960    -0.64978    -1.06365    -1.05192
  -------------------------------------------------------------------------------------
  Total      -2.41135    -2.87126     3.76653    -0.07328     1.09158     1.09542
  in kB      -3.14654    -3.74667     4.91490    -0.09562     1.42439     1.42940
  external pressure =       -0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.885E+02 -.377E+01   0.114E+02 -.893E+02 0.405E+01   0.895E-01 -.267E+01 -.541E+00   -.584E-02 0.834E-03 -.142E-02
   0.145E+02 -.193E+03 0.169E+02   -.147E+02 0.190E+03 -.183E+02   -.598E-01 -.208E+01 -.157E+01   -.644E-02 -.347E-02 0.229E-03
   0.192E+03 -.162E+02 -.182E+02   -.189E+03 0.164E+02 0.197E+02   0.204E+01 0.281E-01 0.153E+01   0.242E-03 0.707E-02 0.214E-02
   0.318E+02 0.532E+02 0.177E+01   -.319E+02 -.532E+02 -.175E+01   0.630E-01 -.179E-01 0.926E-01   0.330E-03 -.391E-03 0.280E-02
   0.450E+02 -.446E+02 0.749E+00   -.448E+02 0.444E+02 -.757E+00   0.333E+00 -.290E+00 0.444E-01   0.427E-02 -.338E-02 -.127E-02
   -.897E+02 0.101E+02 0.196E+01   0.905E+02 -.101E+02 -.237E+01   0.259E+01 -.370E-01 0.484E+00   0.188E-02 0.404E-02 0.291E-02
   -.182E+02 0.154E+02 0.112E+01   0.185E+02 -.157E+02 -.110E+01   0.288E+00 -.298E+00 0.407E-01   0.670E-02 0.208E-02 -.865E-03
   -.530E+02 -.299E+02 -.924E+00   0.530E+02 0.300E+02 0.863E+00   0.410E-01 0.141E-01 -.491E-01   0.405E-04 0.341E-02 0.121E-03
   0.144E+02 0.102E+02 -.294E+03   -.149E+02 -.943E+01 0.292E+03   -.362E+00 0.152E+01 -.156E+01   -.803E-02 -.268E-02 -.447E-02
   -.192E+01 0.783E+02 -.148E+03   0.180E+01 -.802E+02 0.149E+03   -.882E-01 -.170E+01 0.119E+01   -.908E-02 0.799E-02 -.671E-02
   -.591E+00 -.104E+03 -.410E+02   0.334E+00 0.101E+03 0.400E+02   -.221E+00 -.232E+01 -.132E+00   -.270E-02 0.184E-03 -.100E-02
   0.463E+02 -.307E+02 -.443E+02   -.463E+02 0.306E+02 0.445E+02   -.146E+00 0.721E-02 0.141E+00   -.225E-04 0.453E-02 -.301E-03
   0.438E+02 0.294E+02 -.616E+02   -.440E+02 -.295E+02 0.614E+02   -.858E-02 -.162E+00 -.333E+00   0.137E-02 0.650E-02 -.441E-02
   0.235E+02 0.496E+01 -.179E+02   -.234E+02 -.497E+01 0.179E+02   -.704E-02 -.938E-01 -.185E-01   0.149E-01 -.334E-03 -.203E-02
   -.478E+02 -.212E+02 -.291E+02   0.477E+02 0.212E+02 0.296E+02   -.187E-01 -.725E-02 0.358E+00   -.155E-02 0.436E-02 0.409E-04
   -.208E+02 0.217E+02 -.320E+02   0.210E+02 -.218E+02 0.318E+02   0.142E+00 -.127E+00 -.109E+00   -.745E-02 0.294E-02 0.206E-02
   -.254E+02 0.245E+00 -.109E+02   0.254E+02 -.209E+00 0.110E+02   -.114E+00 -.108E+00 0.115E+00   0.122E-01 -.161E-02 -.416E-03
   0.297E+02 -.305E+02 -.447E+00   -.289E+02 0.297E+02 0.458E+00   0.596E+00 -.601E+00 -.511E-01   -.156E-02 -.896E-02 0.157E-02
   -.123E+01 0.198E+02 0.574E+01   0.696E+00 -.189E+02 -.534E+01   -.947E+00 0.602E+00 0.286E+00   -.211E-02 -.223E-02 0.431E-04
   0.242E+02 -.477E+01 -.545E+01   -.242E+02 0.473E+01 0.542E+01   0.891E-01 -.118E+00 0.722E-01   0.152E-02 -.502E-02 0.748E-02
   0.641E+01 -.237E+02 0.406E+01   -.638E+01 0.236E+02 -.401E+01   0.132E+00 -.639E-01 -.165E+00   0.356E-02 0.759E-03 -.797E-03
   0.256E+01 0.226E+02 0.181E+02   -.270E+01 -.224E+02 -.179E+02   -.149E+00 0.171E+00 0.177E+00   0.606E-02 0.254E-02 -.519E-02
   0.216E+01 0.576E-01 0.819E-01   -.207E+01 -.183E+00 -.668E-01   0.117E+00 -.243E-01 0.927E-02   0.835E-02 -.104E-02 -.114E-02
   -.184E+02 -.102E+01 -.537E+01   0.175E+02 0.160E+01 0.496E+01   -.640E+00 0.801E+00 -.263E+00   -.620E-02 0.722E-03 0.189E-02
   -.233E+01 0.339E+01 -.194E+00   0.255E+01 -.363E+01 0.193E+00   0.161E+00 -.207E+00 -.670E-02   -.839E-02 0.137E-02 0.346E-02
   -.226E+02 -.190E+01 -.179E+02   0.224E+02 0.198E+01 0.177E+02   -.173E+00 0.440E-01 -.158E+00   0.654E-03 -.283E-02 -.314E-02
   -.111E+02 -.152E+02 0.294E+03   0.103E+02 0.158E+02 -.291E+03   -.147E+01 0.312E+00 0.147E+01   -.406E-02 0.230E-02 0.492E-02
   0.202E+02 0.490E+02 0.311E+02   -.202E+02 -.490E+02 -.316E+02   0.330E-01 0.206E-01 -.353E+00   -.387E-03 -.739E-03 0.278E-02
   0.293E+02 -.462E+02 0.452E+02   -.293E+02 0.462E+02 -.454E+02   -.449E-01 0.975E-01 -.130E+00   0.255E-02 -.882E-02 -.525E-03
   0.109E+03 0.374E+00 0.402E+02   -.106E+03 -.132E+00 -.392E+02   0.245E+01 0.221E+00 0.835E-01   0.268E-02 0.219E-02 0.833E-03
   -.363E+00 0.253E+02 0.966E+01   0.343E+00 -.253E+02 -.966E+01   0.127E+00 0.456E-01 -.142E+00   0.116E-01 0.139E-02 -.243E-02
   -.518E+01 -.244E+02 0.174E+02   0.516E+01 0.243E+02 -.174E+02   0.403E-01 -.110E+00 -.263E-02   0.863E-02 -.564E-02 0.889E-03
   -.825E+02 0.220E+01 0.146E+03   0.844E+02 -.205E+01 -.148E+03   0.166E+01 0.936E-01 -.126E+01   -.470E-02 -.215E-02 0.824E-02
   -.215E+02 0.205E+02 0.318E+02   0.216E+02 -.207E+02 -.317E+02   0.262E+00 -.185E+00 0.709E-01   -.133E-02 -.125E-02 0.254E-02
   -.302E+02 -.390E+02 0.626E+02   0.303E+02 0.392E+02 -.623E+02   0.125E+00 0.119E+00 0.397E+00   0.353E-02 -.705E-02 0.833E-03
   0.899E+01 0.946E+01 -.134E+03   -.927E+01 -.864E+01 0.138E+03   0.239E+00 -.737E+00 -.357E+01   -.380E-02 0.433E-02 -.128E-01
   0.947E+00 0.924E+02 0.772E+02   -.103E+01 -.101E+03 -.843E+02   0.644E-01 0.790E+01 0.623E+01   -.638E-03 0.180E-02 0.283E-02
   0.895E+01 -.375E+02 0.675E+02   -.893E+01 0.352E+02 -.757E+02   -.191E-01 0.205E+01 0.719E+01   -.731E-02 -.684E-02 -.142E-02
   0.508E+02 -.413E+01 0.632E+02   -.520E+02 0.409E+01 -.708E+02   0.101E+01 0.376E-01 0.658E+01   0.925E-03 0.276E-02 -.335E-02
   0.112E+02 0.184E+02 0.863E+02   -.109E+02 -.190E+02 -.935E+02   -.278E+00 0.534E+00 0.629E+01   0.965E-02 0.348E-02 -.262E-02
   0.789E+01 -.964E+01 0.881E+02   -.698E+01 0.942E+01 -.955E+02   -.798E+00 0.186E+00 0.643E+01   0.426E-02 0.121E-02 0.260E-02
   -.317E+02 0.436E+01 0.730E+02   0.318E+02 -.441E+01 -.800E+02   -.293E-01 0.332E-01 0.608E+01   0.836E-03 0.402E-02 -.276E-03
   -.111E+02 0.138E+02 0.939E+02   0.112E+02 -.144E+02 -.101E+03   -.290E-01 0.547E+00 0.643E+01   0.621E-02 0.571E-02 0.437E-03
   -.151E+02 -.119E+02 0.926E+02   0.146E+02 0.117E+02 -.100E+03   0.401E+00 0.124E+00 0.663E+01   0.961E-02 0.898E-03 0.204E-02
   0.181E+03 0.791E+02 -.730E+01   -.222E+03 -.116E+03 0.262E+01   0.351E+02 0.317E+02 0.409E+01   0.651E-02 0.245E-02 -.105E-01
   -.264E+02 0.275E+03 -.178E+03   0.272E+02 -.294E+03 0.190E+03   -.685E+00 0.165E+02 -.110E+02   -.559E-02 0.680E-02 -.195E-02
   -.107E+01 0.550E+02 -.742E+02   0.121E+01 -.649E+02 0.793E+02   -.115E+00 0.853E+01 -.444E+01   -.614E-02 -.293E-02 0.178E-02
   0.636E+02 -.302E+02 -.122E+03   -.661E+02 0.294E+02 0.129E+03   0.219E+01 0.631E+00 -.687E+01   0.298E-02 0.198E-02 0.699E-03
   0.840E+02 0.383E+02 -.121E+03   -.871E+02 -.378E+02 0.128E+03   0.270E+01 -.458E+00 -.621E+01   -.492E-02 0.261E-02 -.690E-02
   0.187E+02 0.844E+01 -.100E+03   -.195E+02 -.927E+01 0.108E+03   0.625E+00 0.728E+00 -.645E+01   0.492E-02 -.148E-03 -.762E-04
   -.337E+02 -.238E+02 -.108E+03   0.326E+02 0.244E+02 0.116E+03   0.102E+01 -.497E+00 -.674E+01   -.357E-02 0.273E-02 0.597E-03
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.933E+00 0.595E+00 -.598E+01   -.122E-02 0.356E-02 0.338E-02
   -.157E+02 0.371E+01 -.106E+03   0.159E+02 -.440E+01 0.113E+03   -.125E+00 0.592E+00 -.673E+01   0.497E-02 -.166E-02 0.263E-02
   -.954E+01 -.936E+01 0.137E+03   0.864E+01 0.967E+01 -.141E+03   0.774E+00 -.264E+00 0.388E+01   -.680E-02 -.173E-02 0.269E-02
   -.601E+01 0.318E+02 -.708E+02   0.625E+01 -.318E+02 0.776E+02   -.214E+00 0.310E-01 -.590E+01   -.253E-02 -.137E-02 0.400E-02
   0.446E+01 -.492E+02 -.628E+02   -.451E+01 0.502E+02 0.703E+02   0.574E-01 -.909E+00 -.647E+01   -.353E-03 -.144E-02 0.373E-02
   0.353E+02 -.917E+01 -.670E+02   -.327E+02 0.916E+01 0.752E+02   -.231E+01 0.205E-01 -.717E+01   0.652E-03 -.390E-02 0.602E-03
   0.117E+02 0.161E+02 -.927E+02   -.115E+02 -.157E+02 0.100E+03   -.196E+00 -.345E+00 -.666E+01   0.229E-03 -.355E-02 -.240E-02
   0.116E+02 -.839E+01 -.891E+02   -.115E+02 0.752E+01 0.965E+02   -.497E-01 0.768E+00 -.650E+01   -.144E-02 -.417E-02 0.693E-03
   -.941E+02 -.110E+01 -.755E+02   0.103E+03 0.120E+01 0.825E+02   -.813E+01 -.815E-01 -.608E+01   -.647E-02 0.473E-03 0.321E-02
   -.164E+02 0.119E+02 -.956E+02   0.173E+02 -.120E+02 0.103E+03   -.775E+00 0.123E+00 -.661E+01   -.244E-02 -.582E-02 0.111E-02
   -.175E+02 -.106E+02 -.865E+02   0.180E+02 0.104E+02 0.938E+02   -.434E+00 0.245E+00 -.633E+01   0.254E-02 -.792E-02 0.422E-02
   -.829E+02 -.183E+03 0.170E+01   0.120E+03 0.223E+03 0.315E+01   -.320E+02 -.350E+02 -.421E+01   -.641E-02 0.548E-02 -.103E-01
   0.225E+02 0.343E+02 0.108E+03   -.229E+02 -.332E+02 -.115E+03   0.377E+00 -.997E+00 0.667E+01   -.779E-03 0.462E-02 -.306E-02
   0.295E+02 -.641E+02 0.121E+03   -.288E+02 0.667E+02 -.129E+03   -.652E+00 -.222E+01 0.686E+01   -.103E-02 -.444E-02 -.205E-03
   -.508E+02 0.144E+01 0.733E+02   0.603E+02 -.166E+01 -.783E+02   -.828E+01 0.185E+00 0.436E+01   0.230E-03 0.566E-02 -.328E-03
   -.434E+01 0.140E+02 0.106E+03   0.513E+01 -.140E+02 -.114E+03   -.685E+00 0.744E-02 0.678E+01   0.256E-02 0.447E-03 0.135E-02
   -.922E+01 -.183E+02 0.101E+03   0.102E+02 0.190E+02 -.109E+03   -.816E+00 -.611E+00 0.652E+01   0.577E-02 0.335E-03 0.708E-03
   -.275E+03 0.261E+02 0.178E+03   0.293E+03 -.269E+02 -.191E+03   -.164E+02 0.734E+00 0.110E+02   -.690E-02 0.124E-02 -.881E-03
   -.286E+02 0.188E+02 0.103E+03   0.294E+02 -.178E+02 -.110E+03   -.683E+00 -.874E+00 0.606E+01   -.345E-02 -.351E-02 0.635E-03
   -.383E+02 -.850E+02 0.120E+03   0.379E+02 0.882E+02 -.127E+03   0.389E+00 -.282E+01 0.613E+01   -.385E-02 0.775E-02 0.551E-02
   0.234E+01 -.477E+02 0.171E+03   -.150E+01 0.493E+02 -.181E+03   -.719E+00 -.142E+01 0.841E+01   -.686E-02 0.165E-02 0.409E-02
   -.136E+02 0.337E+02 0.162E+03   0.154E+02 -.334E+02 -.170E+03   -.155E+01 -.306E+00 0.667E+01   -.621E-02 0.784E-03 0.618E-02
   0.119E+02 -.249E+00 0.104E+03   -.121E+02 0.682E+00 -.110E+03   0.151E+00 -.368E+00 0.537E+01   0.206E-02 0.165E-04 -.341E-02
   0.335E+02 -.224E+02 0.124E+03   -.358E+02 0.225E+02 -.133E+03   0.197E+01 -.672E-01 0.705E+01   -.149E-02 -.435E-02 0.598E-02
   0.376E+02 0.149E+02 0.106E+03   -.401E+02 -.143E+02 -.113E+03   0.218E+01 -.516E+00 0.567E+01   -.120E-02 0.171E-02 0.235E-02
   -.106E+01 0.274E+01 0.102E+03   0.850E+00 -.283E+01 -.109E+03   0.184E+00 0.832E-01 0.606E+01   0.706E-02 -.195E-02 0.886E-03
   -.178E+02 -.325E+02 0.157E+03   0.170E+02 0.337E+02 -.166E+03   0.724E+00 -.104E+01 0.756E+01   -.800E-02 -.256E-03 -.622E-03
   -.426E+00 0.307E+02 0.128E+03   -.145E+01 -.314E+02 -.135E+03   0.166E+01 0.556E+00 0.555E+01   -.599E-02 -.323E-03 -.643E-03
   -.865E+01 0.712E+00 0.114E+03   0.858E+01 -.679E+00 -.121E+03   0.589E-01 -.232E-01 0.677E+01   0.297E-03 -.563E-02 -.130E-02
   -.197E+02 -.840E+01 -.133E+03   0.211E+02 0.895E+01 0.148E+03   -.125E+01 -.484E+00 -.128E+02   -.334E-02 0.496E-02 0.130E-02
   0.594E+01 0.650E+01 -.742E+02   -.580E+01 -.590E+01 0.791E+02   -.133E+00 -.519E+00 -.424E+01   0.278E-02 0.806E-03 0.189E-03
   0.119E+02 0.478E+01 -.882E+02   -.119E+02 -.599E+01 0.944E+02   0.798E-02 0.106E+01 -.543E+01   -.951E-03 -.903E-03 0.178E-02
   0.222E+02 -.721E+01 -.915E+02   -.231E+02 0.747E+01 0.996E+02   0.794E+00 -.218E+00 -.710E+01   -.436E-03 -.974E-03 -.920E-03
   -.505E+01 0.754E+01 -.914E+02   0.554E+01 -.732E+01 0.981E+02   -.442E+00 -.175E+00 -.583E+01   0.118E-01 -.392E-02 0.575E-03
   -.471E+01 -.276E+01 -.992E+02   0.505E+01 0.264E+01 0.107E+03   -.299E+00 0.108E+00 -.653E+01   0.533E-02 -.378E-02 0.148E-03
   0.169E+01 -.147E+02 -.639E+02   -.194E+01 0.161E+02 0.688E+02   0.228E+00 -.121E+01 -.421E+01   -.173E-02 -.132E-03 0.605E-02
   -.455E+01 0.103E+02 -.103E+03   0.452E+01 -.107E+02 0.111E+03   0.343E-01 0.388E+00 -.659E+01   -.493E-02 -.141E-02 -.613E-02
   -.701E+01 -.152E+02 -.116E+03   0.689E+01 0.167E+02 0.125E+03   0.975E-01 -.124E+01 -.781E+01   -.164E-02 -.524E-02 -.366E-03
   0.473E+02 -.321E+01 -.170E+03   -.490E+02 0.242E+01 0.180E+03   0.148E+01 0.688E+00 -.835E+01   -.843E-03 -.138E-02 0.214E-02
   0.304E+02 0.164E+02 -.158E+03   -.315E+02 -.155E+02 0.167E+03   0.936E+00 -.798E+00 -.765E+01   -.454E-02 0.559E-02 -.402E-02
   0.230E+02 -.324E+02 -.123E+03   -.232E+02 0.346E+02 0.131E+03   0.219E+00 -.195E+01 -.696E+01   0.758E-02 0.919E-03 -.367E-03
   0.825E+00 -.129E+02 -.103E+03   -.134E+01 0.131E+02 0.109E+03   0.459E+00 -.216E+00 -.529E+01   0.997E-03 0.334E-02 0.920E-03
   -.132E+01 0.876E+01 -.113E+03   0.136E+01 -.870E+01 0.120E+03   -.358E-01 -.494E-01 -.668E+01   0.476E-02 0.530E-03 0.318E-02
   -.530E+00 0.484E+00 -.103E+03   0.389E+00 -.235E+00 0.110E+03   0.110E+00 -.223E+00 -.610E+01   0.101E-01 0.201E-02 -.898E-02
   -.321E+02 0.127E+02 -.162E+03   0.317E+02 -.145E+02 0.170E+03   0.368E+00 0.152E+01 -.669E+01   -.671E-02 0.219E-02 -.368E-02
   -.307E+02 -.869E+00 -.128E+03   0.313E+02 0.278E+01 0.134E+03   -.538E+00 -.167E+01 -.554E+01   -.554E-02 0.460E-02 -.238E-02
   -.135E+02 -.359E+02 -.106E+03   0.128E+02 0.383E+02 0.112E+03   0.575E+00 -.210E+01 -.565E+01   0.403E-02 0.152E-02 0.185E-03
   0.749E+01 0.201E+02 0.135E+03   -.804E+01 -.216E+02 -.149E+03   0.488E+00 0.133E+01 0.128E+02   -.441E-02 -.899E-02 0.479E-02
   0.166E+02 -.289E+01 0.646E+02   -.182E+02 0.323E+01 -.695E+02   0.145E+01 -.296E+00 0.425E+01   -.927E-02 0.244E-02 -.444E-02
   0.638E+01 -.199E+02 0.919E+02   -.654E+01 0.207E+02 -.100E+03   0.136E+00 -.679E+00 0.707E+01   -.170E-02 -.621E-02 0.123E-02
   -.458E+01 -.113E+02 0.882E+02   0.578E+01 0.113E+02 -.943E+02   -.105E+01 0.699E-01 0.537E+01   -.173E-02 -.601E-02 -.868E-03
   0.194E+02 0.706E+01 0.116E+03   -.213E+02 -.690E+01 -.125E+03   0.160E+01 -.139E+00 0.776E+01   0.459E-03 0.493E-03 0.246E-03
   0.890E+00 0.595E+01 0.990E+02   -.571E+00 -.637E+01 -.107E+03   -.276E+00 0.377E+00 0.654E+01   0.612E-02 -.487E-02 0.988E-04
   -.542E+01 -.594E+01 0.729E+02   0.471E+01 0.580E+01 -.777E+02   0.621E+00 0.136E+00 0.416E+01   0.689E-03 0.555E-03 0.185E-02
   -.885E+01 0.617E+01 0.103E+03   0.907E+01 -.628E+01 -.111E+03   -.183E+00 0.997E-01 0.661E+01   0.210E-02 -.183E-02 -.201E-02
   -.866E+01 0.497E+01 0.908E+02   0.856E+01 -.543E+01 -.975E+02   0.758E-01 0.404E+00 0.579E+01   0.837E-02 -.447E-02 0.387E-03
 -----------------------------------------------------------------------------------------------
   0.271E+02 -.275E+02 -.699E+00   -.719E-12 0.185E-12 0.796E-12   -.108E+02 0.109E+02 0.144E+00   0.542E-02 -.995E-02 0.240E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02281      5.49234      2.37740         0.002920      0.002580     -0.002640
      0.01296      9.19692      2.42673         0.009339      0.037464     -0.008282
      4.03617      1.89533      2.34708        -0.002983      0.014439      0.002860
      3.79062      5.65511      2.39299        -0.007916     -0.002144      0.007865
      3.80014      9.43272      2.39007        -0.012529     -0.005744     -0.001026
      7.73382      1.89361      2.39626        -0.007822     -0.013802     -0.002610
      7.58436      5.65019      2.39111         0.016869      0.006006      0.005974
      7.57827      9.44537      2.38678         0.006758     -0.001457     -0.021660
     11.27781      0.04076      9.31466         0.017986     -0.003912      0.012126
     11.29644      3.59692      0.06847         0.021813      0.014955     -0.012898
     -0.01306      7.46566     -0.01257         0.000032     -0.008993     -0.016395
      3.77766     -0.00107     -0.00620        -0.014205     -0.000250     -0.023838
      3.76873      3.77568      9.56021        -0.000086      0.010450     -0.008509
      3.78644      7.55083      0.00397        -0.011432     -0.002394     -0.007033
      7.53180      0.00702      0.00271        -0.002830     -0.014865     -0.009013
      7.56085      3.77240     -0.01007        -0.001858     -0.004432     -0.017510
      7.55228      7.55102      0.00930        -0.003615      0.012394      0.008283
      1.95912     11.26610      7.17733         0.006959     -0.009390      0.018581
      1.83440      3.87859      7.25397         0.021410     -0.009786     -0.007430
      1.89928      7.56415      7.21139        -0.008821      0.009657      0.007279
      5.66008      0.00911      7.14225        -0.004159      0.005776      0.002924
      5.64955      3.79986      7.18973        -0.005811      0.010374      0.008061
      5.67757      7.55467      7.17863        -0.009139     -0.014722      0.002062
      9.34401      0.06215      7.10358         0.008862      0.011390      0.006265
      9.43970      3.77988      7.17713        -0.021855     -0.001630      0.013651
      9.42862      7.56936      7.16530         0.016687     -0.002926      0.001092
      1.86911      1.94504      5.03933         0.005437      0.019434     -0.004628
      1.90716      5.69254      4.77674         0.004992     -0.033606     -0.007966
      1.90727      9.44610      4.78364        -0.002706      0.004414     -0.000142
      5.77456      1.91852      4.79095         0.003601      0.006957      0.014514
      5.68389      5.67350      4.76813        -0.003521      0.000787      0.023256
      5.67854      9.43748      4.77266        -0.007510     -0.009497      0.003135
      9.63711      1.92658      4.70499         0.004061     -0.004860      0.023965
      9.46880      5.66139      4.78609         0.005833      0.014839      0.006016
      9.45424      9.45968      4.79792         0.015761     -0.025510      0.007602
     11.28984      1.79839      0.10162        -0.004988     -0.012850      0.004512
     -0.00791      5.70841      0.35938        -0.005798      0.006079      0.002845
     -0.00881      9.65357      0.64236         0.000565     -0.002283      0.007086
      3.79245      1.88885      0.36737        -0.000140     -0.000293      0.006282
      3.79008      5.67301      0.41724        -0.009274      0.006548     -0.000982
      3.82310      9.44265      0.41681        -0.004847     -0.004172      0.008497
      7.59838      1.89095      0.40490         0.002280     -0.003771      0.005601
      7.56438      5.67341      0.41019        -0.000027      0.006356      0.009706
      7.52973      9.44289      0.41122         0.001038     -0.003133      0.000217
      0.51293      0.53762      2.30213         0.075136      0.067094      0.018599
      0.06397      3.78456      1.90347        -0.000047      0.003117      0.012863
      0.01481      7.49678      2.00290         0.001749     -0.035803     -0.015306
      3.74623      0.02233      1.96619         0.001412     -0.005270     -0.005317
      3.73400      3.75996      1.97693        -0.000461     -0.013838     -0.002048
      3.76456      7.55935      1.98848        -0.003258      0.001293     -0.001789
      7.56522      0.00317      1.96326         0.003332      0.016800      0.003172
      7.58155      3.78101      1.97920         0.004386     -0.012144      0.007449
      7.58154      7.56082      1.98775        -0.001411     -0.011098      0.006956
      0.11573      1.93369      4.65900        -0.020322      0.000182      0.004303
      0.02255      5.62649      4.37498        -0.007721     -0.000792     -0.002756
      0.01994      9.43180      4.40936         0.010718      0.003822      0.012267
      3.56519      1.91383      4.12473         0.015531      0.001098     -0.020629
      3.79010      5.69608      4.36756         0.001583      0.006322     -0.006704
      3.78848      9.40475      4.36007        -0.008991      0.001910      0.004268
      7.52659      1.91633      4.42467        -0.000208      0.002718     -0.002778
      7.55927      5.65867      4.36727        -0.000233      0.004109     -0.007432
      7.55851      9.44016      4.36098        -0.001492     -0.000606      0.001018
      1.36004      1.38065      2.44969        -0.066356     -0.074310     -0.006114
      1.90778      5.66157      2.81449         0.009916     -0.000835     -0.002917
      1.88654      9.48635      2.81130         0.009815     -0.003251      0.007590
      5.73694      1.89233      2.78106         0.002614     -0.001248      0.002665
      5.67179      5.65512      2.79051         0.012585     -0.008847     -0.008253
      5.67203      9.46607      2.79013         0.001494      0.000101     -0.001930
      9.44162      1.84302      2.87221         0.004368      0.000443     -0.018758
      9.45418      5.64441      2.79996        -0.014575      0.001206     -0.008441
      9.47233      9.50469      2.79941        -0.023792      0.000034      0.010115
      1.95048     -0.00686      5.22942         0.001319     -0.007410     -0.004433
      1.95229      3.83161      5.26560         0.006103      0.001720      0.010823
      1.89452      7.55885      5.21254        -0.000455      0.011752     -0.002142
      5.60667      0.01695      5.17009         0.001702      0.010682     -0.002613
      5.60166      3.78456      5.18179         0.005116     -0.013925     -0.003177
      5.67431      7.55597      5.19134        -0.000821      0.004269      0.005712
      9.44051      0.02313      5.16581         0.002145      0.010251     -0.005951
      9.43904      3.78789      5.19426         0.002840      0.003713     -0.002935
      9.45346      7.55585      5.18324        -0.004449      0.001468     -0.001583
      1.95115      1.90187      6.86804         0.004043      0.007951      0.008544
      1.88336      5.70848      6.81235        -0.005899     -0.003422      0.000731
      1.92462      9.42611      6.78273        -0.007127      0.004666     -0.016678
      5.64482      1.90430      6.74579         0.005006      0.003627     -0.017930
      5.68771      5.67152      6.75808        -0.006347      0.010503     -0.003103
      5.68331      9.44030      6.74993        -0.000666     -0.000979     -0.006462
      9.43073      1.90150      6.79779         0.004567      0.008429     -0.003883
      9.44066      5.68199      6.76195         0.003716     -0.001444      0.001623
      9.40363      9.44325      6.73980        -0.004186      0.002014     -0.003510
      1.91006     -0.04199      9.12923         0.006077      0.001622     -0.010562
      1.88068      3.79233      9.19057         0.001258     -0.003504     -0.004717
      1.88991      7.62404      9.18651        -0.003054     -0.002406     -0.005092
      5.66693      0.01866      9.14415         0.004801     -0.001955     -0.003240
      5.66834      3.77902      9.17336         0.008691     -0.000718      0.005117
      5.67241      7.55971      9.16379        -0.008168     -0.003762     -0.001999
      9.39331     11.27835      9.09193        -0.016585     -0.004993     -0.008815
      9.43534      3.79480      9.16165        -0.010068     -0.000482     -0.001785
      9.44308      7.62706      9.17421        -0.001947     -0.003373      0.001364
      0.00107     11.27140      7.48890         0.002294     -0.000672     -0.011377
      0.00000      3.79767      7.55697        -0.003712     -0.002171     -0.003571
      0.00204      7.57799      7.61194        -0.009156      0.006183      0.006654
      3.79950     11.29947      7.57469        -0.016375      0.005828      0.003091
      3.78283      3.82412      7.61596        -0.011995     -0.005533      0.011517
      3.78722      7.54215      7.60558         0.007029      0.004499      0.008792
      7.51610      0.02171      7.54293         0.013125      0.003078      0.005908
      7.54126      3.78272      7.59458         0.016292      0.006385      0.004166
      7.55726      7.54243      7.59787        -0.010218      0.001426      0.003726
 -----------------------------------------------------------------------------------
    total drift:                               -0.021178     -0.091591     -0.113629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28368087 eV

  energy  without entropy=    -1176.28368087  energy(sigma->0) =    -1176.28368087
 
 d Force = 0.9491448E-04[-0.240E-03, 0.430E-03]  d Energy = 0.5015191E-04 0.448E-04
 d Force = 0.1159922E+01[ 0.116E+01, 0.116E+01]  d Ewald  = 0.1159920E+01 0.259E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7994: real time    2.8125


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0504
    FEWALD:  cpu time    0.0027: real time    0.0036

 real space projection operators:
  total allocation   :      26261.09 KBytes
  max/ min on nodes  :       2201.98       2179.77

    ORTHCH:  cpu time    0.3203: real time    0.3279
     LOOP+:  cpu time  436.9741: real time  442.6214


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3231: real time    0.3339
    SETDIJ:  cpu time    2.4036: real time    2.4567
     EDDAV:  cpu time   57.3330: real time   58.0825
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.1807: real time   60.9965

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.6671653E-03  (-0.3222905E-02)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9812004 magnetization       0.0001981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.15442589
  -Hartree energ DENC   =    -26075.91986864
  -exchange      EXHF   =      2657.99754025
  -V(xc)+E(xc)   XCENC  =      3214.39803226
  PAW double counting   =    104462.23109673  -103501.83527579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81724039
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28301858 eV

  energy without entropy =    -1176.28301858  energy(sigma->0) =    -1176.28301858
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3219
    SETDIJ:  cpu time    2.4094: real time    2.4895
     EDDAV:  cpu time   58.2479: real time   59.7029
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1262: real time    0.1267
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1059: real time   62.6433

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.6688222E-03  (-0.3506585E-03)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9812974 magnetization       0.0002003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.15442589
  -Hartree energ DENC   =    -26075.93950465
  -exchange      EXHF   =      2658.00190411
  -V(xc)+E(xc)   XCENC  =      3214.39904771
  PAW double counting   =    104462.40721338  -103502.00882383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80622110
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28368740 eV

  energy without entropy =    -1176.28368740  energy(sigma->0) =    -1176.28368740
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3542: real time    0.3659
    SETDIJ:  cpu time    2.4379: real time    2.4554
     EDDAV:  cpu time   60.1830: real time   60.8147
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1279
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.0980: real time   63.7663

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.5338820E-04  (-0.3307066E-04)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9813876 magnetization       0.0002022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.15442589
  -Hartree energ DENC   =    -26075.95793713
  -exchange      EXHF   =      2658.00175213
  -V(xc)+E(xc)   XCENC  =      3214.39957891
  PAW double counting   =    104462.59778546  -103502.19835804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78925911
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28374079 eV

  energy without entropy =    -1176.28374079  energy(sigma->0) =    -1176.28374079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3225
    SETDIJ:  cpu time    2.4360: real time    2.4452
     EDDAV:  cpu time   57.0768: real time   57.5244
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.8335: real time   60.2930

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1326116E-05  (-0.1340520E-05)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9813876 magnetization       0.0002022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57926.15442589
  -Hartree energ DENC   =    -26075.96470890
  -exchange      EXHF   =      2658.00130901
  -V(xc)+E(xc)   XCENC  =      3214.39970934
  PAW double counting   =    104462.70095058  -103502.30227724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78141924
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28373946 eV

  energy without entropy =    -1176.28373946  energy(sigma->0) =    -1176.28373946
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0888       2 -72.0686       3 -72.0802       4 -72.4813       5 -72.5191
       6 -72.1042       7 -72.4380       8 -72.4830       9 -72.0304      10 -72.0404
      11 -72.4200      12 -72.4926      13 -72.4296      14 -72.4994      15 -72.4556
      16 -72.4070      17 -72.4535      18 -72.4652      19 -72.3562      20 -72.4688
      21 -72.4695      22 -72.4625      23 -72.5177      24 -72.3645      25 -72.3742
      26 -72.4661      27 -72.0176      28 -72.4507      29 -72.4978      30 -72.4110
      31 -72.4516      32 -72.5016      33 -72.0508      34 -72.4019      35 -72.4309
      36 -63.8584      37 -64.0966      38 -64.1350      39 -64.1427      40 -64.1637
      41 -64.1793      42 -64.0836      43 -64.1081      44 -64.1077      45 -68.9130
      46 -63.8949      47 -64.6604      48 -64.2042      49 -64.1497      50 -64.1758
      51 -64.1386      52 -64.0990      53 -64.1186      54 -63.8671      55 -64.0793
      56 -64.1413      57 -64.1390      58 -64.1134      59 -64.1875      60 -64.1225
      61 -64.1035      62 -64.1706      63 -68.9139      64 -64.1305      65 -64.1939
      66 -64.6797      67 -64.1264      68 -64.1840      69 -63.9041      70 -64.0923
      71 -64.1508      72 -64.2019      73 -64.1375      74 -64.1396      75 -64.1774
      76 -64.1454      77 -64.1545      78 -64.1208      79 -64.0287      80 -64.0726
      81 -64.4211      82 -64.2447      83 -64.3167      84 -64.1981      85 -64.1597
      86 -64.1895      87 -63.9732      88 -64.0555      89 -64.0970      90 -64.1916
      91 -64.1070      92 -64.1760      93 -64.1261      94 -64.0855      95 -64.1515
      96 -64.1538      97 -64.0228      98 -64.1381      99 -64.4296     100 -63.9846
     101 -64.1941     102 -64.3173     103 -64.0879     104 -64.1817     105 -64.2520
     106 -64.0560     107 -64.1712
 
 
 
 E-fermi :   2.3965     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3965294831

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4915      1.00000
      2     -58.4802      1.00000
      3     -58.4677      1.00000
      4     -58.4664      1.00000
      5     -58.4615      1.00000
      6     -58.4572      1.00000
      7     -58.4454      1.00000
      8     -58.4439      1.00000
      9     -58.4435      1.00000
     10     -58.4378      1.00000
     11     -58.4358      1.00000
     12     -58.4302      1.00000
     13     -58.4278      1.00000
     14     -58.4150      1.00000
     15     -58.4136      1.00000
     16     -58.4106      1.00000
     17     -58.4087      1.00000
     18     -58.3988      1.00000
     19     -58.3955      1.00000
     20     -58.3945      1.00000
     21     -58.3930      1.00000
     22     -58.3908      1.00000
     23     -58.3661      1.00000
     24     -58.3618      1.00000
     25     -58.3407      1.00000
     26     -58.3327      1.00000
     27     -58.3274      1.00000
     28     -58.1296      1.00000
     29     -58.1196      1.00000
     30     -58.1025      1.00000
     31     -58.0890      1.00000
     32     -58.0678      1.00000
     33     -58.0574      1.00000
     34     -58.0350      1.00000
     35     -58.0227      1.00000
     36     -33.3140      1.00000
     37     -33.2907      1.00000
     38     -33.2790      1.00000
     39     -33.2609      1.00000
     40     -33.2575      1.00000
     41     -33.2555      1.00000
     42     -33.2338      1.00000
     43     -33.2290      1.00000
     44     -33.2102      1.00000
     45     -33.2089      1.00000
     46     -33.2047      1.00000
     47     -33.2038      1.00000
     48     -33.1996      1.00000
     49     -33.1913      1.00000
     50     -33.1842      1.00000
     51     -33.1706      1.00000
     52     -33.1640      1.00000
     53     -33.1600      1.00000
     54     -33.1497      1.00000
     55     -33.1397      1.00000
     56     -33.1323      1.00000
     57     -33.1225      1.00000
     58     -33.1186      1.00000
     59     -33.1171      1.00000
     60     -33.1131      1.00000
     61     -33.1083      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0908      1.00000
     65     -33.0865      1.00000
     66     -33.0835      1.00000
     67     -33.0727      1.00000
     68     -33.0698      1.00000
     69     -33.0690      1.00000
     70     -33.0650      1.00000
     71     -33.0644      1.00000
     72     -33.0527      1.00000
     73     -33.0510      1.00000
     74     -33.0491      1.00000
     75     -33.0451      1.00000
     76     -33.0393      1.00000
     77     -33.0368      1.00000
     78     -33.0331      1.00000
     79     -33.0291      1.00000
     80     -33.0274      1.00000
     81     -33.0229      1.00000
     82     -33.0227      1.00000
     83     -33.0151      1.00000
     84     -33.0109      1.00000
     85     -33.0069      1.00000
     86     -32.9994      1.00000
     87     -32.9974      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9873      1.00000
     91     -32.9781      1.00000
     92     -32.9709      1.00000
     93     -32.9663      1.00000
     94     -32.9593      1.00000
     95     -32.9576      1.00000
     96     -32.9481      1.00000
     97     -32.9475      1.00000
     98     -32.9436      1.00000
     99     -32.9421      1.00000
    100     -32.9353      1.00000
    101     -32.9301      1.00000
    102     -32.9233      1.00000
    103     -32.9178      1.00000
    104     -32.9151      1.00000
    105     -32.9134      1.00000
    106     -32.9047      1.00000
    107     -32.9035      1.00000
    108     -32.8992      1.00000
    109     -32.8885      1.00000
    110     -32.8872      1.00000
    111     -32.8842      1.00000
    112     -32.8807      1.00000
    113     -32.8781      1.00000
    114     -32.8715      1.00000
    115     -32.8632      1.00000
    116     -32.8584      1.00000
    117     -32.8556      1.00000
    118     -32.8489      1.00000
    119     -32.8438      1.00000
    120     -32.8186      1.00000
    121     -32.7904      1.00000
    122     -32.7721      1.00000
    123     -32.7672      1.00000
    124     -32.7635      1.00000
    125     -32.7181      1.00000
    126     -32.7110      1.00000
    127     -32.7042      1.00000
    128     -32.6925      1.00000
    129     -32.6911      1.00000
    130     -32.6853      1.00000
    131     -32.6767      1.00000
    132     -32.6742      1.00000
    133     -32.6702      1.00000
    134     -32.6609      1.00000
    135     -32.6377      1.00000
    136     -32.6284      1.00000
    137     -32.6151      1.00000
    138     -32.5981      1.00000
    139     -32.5740      1.00000
    140     -32.5604      1.00000
    141     -26.5647      1.00000
    142     -17.1675      1.00000
    143     -16.8088      1.00000
    144     -16.7982      1.00000
    145     -16.7676      1.00000
    146     -16.7020      1.00000
    147     -16.5835      1.00000
    148     -16.5728      1.00000
    149     -16.5221      1.00000
    150     -16.4995      1.00000
    151     -16.4675      1.00000
    152     -16.4271      1.00000
    153     -16.2783      1.00000
    154     -16.2358      1.00000
    155     -16.2202      1.00000
    156     -16.1216      1.00000
    157     -16.0984      1.00000
    158     -16.0509      1.00000
    159     -15.9795      1.00000
    160     -15.9689      1.00000
    161     -15.9613      1.00000
    162     -15.9529      1.00000
    163     -15.9513      1.00000
    164     -15.9450      1.00000
    165     -15.9091      1.00000
    166     -15.9063      1.00000
    167     -15.8974      1.00000
    168     -15.8841      1.00000
    169     -15.8727      1.00000
    170     -15.8646      1.00000
    171     -15.8557      1.00000
    172     -15.8469      1.00000
    173     -15.8411      1.00000
    174     -15.8300      1.00000
    175     -15.8106      1.00000
    176     -15.8054      1.00000
    177     -15.7801      1.00000
    178     -15.7510      1.00000
    179     -15.6971      1.00000
    180     -15.6671      1.00000
    181     -15.6600      1.00000
    182     -15.6476      1.00000
    183     -15.6395      1.00000
    184     -15.6320      1.00000
    185     -15.6278      1.00000
    186     -15.6056      1.00000
    187     -15.5778      1.00000
    188     -15.5618      1.00000
    189     -15.5550      1.00000
    190     -15.5435      1.00000
    191     -15.5310      1.00000
    192     -15.5261      1.00000
    193     -15.5156      1.00000
    194     -15.4983      1.00000
    195     -15.4837      1.00000
    196     -15.4758      1.00000
    197     -15.4657      1.00000
    198     -15.4572      1.00000
    199     -15.4460      1.00000
    200     -15.4372      1.00000
    201     -15.4289      1.00000
    202     -15.4106      1.00000
    203     -15.4001      1.00000
    204     -15.3716      1.00000
    205     -15.3465      1.00000
    206     -15.3324      1.00000
    207     -15.3023      1.00000
    208     -15.1704      1.00000
    209     -15.1051      1.00000
    210     -15.0733      1.00000
    211     -15.0481      1.00000
    212     -13.2858      1.00000
    213      -6.4600      1.00000
    214      -6.0955      1.00000
    215      -4.3014      1.00000
    216      -3.0480      1.00000
    217      -3.0157      1.00000
    218      -3.0136      1.00000
    219      -2.9829      1.00000
    220      -2.9785      1.00000
    221      -2.9674      1.00000
    222      -2.9654      1.00000
    223      -2.9557      1.00000
    224      -2.9225      1.00000
    225      -2.9037      1.00000
    226      -2.9005      1.00000
    227      -2.8870      1.00000
    228      -2.8484      1.00000
    229      -2.8460      1.00000
    230      -2.8406      1.00000
    231      -2.8010      1.00000
    232      -2.7697      1.00000
    233      -2.7470      1.00000
    234      -2.7310      1.00000
    235      -2.6406      1.00000
    236      -2.5135      1.00000
    237      -2.4998      1.00000
    238      -2.4306      1.00000
    239      -2.3739      1.00000
    240      -2.3695      1.00000
    241      -2.3249      1.00000
    242      -2.3182      1.00000
    243      -2.2635      1.00000
    244      -2.1694      1.00000
    245      -2.1475      1.00000
    246      -2.1342      1.00000
    247      -2.0912      1.00000
    248      -1.9838      1.00000
    249      -1.9794      1.00000
    250      -1.9766      1.00000
    251      -1.9332      1.00000
    252      -1.9292      1.00000
    253      -1.9207      1.00000
    254      -1.9114      1.00000
    255      -1.9066      1.00000
    256      -1.9017      1.00000
    257      -1.8873      1.00000
    258      -1.8815      1.00000
    259      -1.8648      1.00000
    260      -1.8571      1.00000
    261      -1.8308      1.00000
    262      -1.8114      1.00000
    263      -1.7815      1.00000
    264      -1.7767      1.00000
    265      -1.7612      1.00000
    266      -1.7426      1.00000
    267      -1.7185      1.00000
    268      -1.7100      1.00000
    269      -1.7016      1.00000
    270      -1.6629      1.00000
    271      -1.6513      1.00000
    272      -1.6400      1.00000
    273      -1.6394      1.00000
    274      -1.6090      1.00000
    275      -1.5948      1.00000
    276      -1.5753      1.00000
    277      -1.5633      1.00000
    278      -1.4595      1.00000
    279      -1.4386      1.00000
    280      -1.4224      1.00000
    281      -1.4121      1.00000
    282      -1.3615      1.00000
    283      -1.3539      1.00000
    284      -1.3195      1.00000
    285      -1.2965      1.00000
    286      -1.2915      1.00000
    287      -1.2622      1.00000
    288      -1.2563      1.00000
    289      -1.2323      1.00000
    290      -1.2243      1.00000
    291      -1.2175      1.00000
    292      -1.2114      1.00000
    293      -1.1837      1.00000
    294      -1.1742      1.00000
    295      -1.1565      1.00000
    296      -1.1481      1.00000
    297      -1.1295      1.00000
    298      -1.1245      1.00000
    299      -1.1091      1.00000
    300      -1.1002      1.00000
    301      -1.0828      1.00000
    302      -1.0783      1.00000
    303      -1.0632      1.00000
    304      -1.0546      1.00000
    305      -1.0375      1.00000
    306      -1.0234      1.00000
    307      -1.0168      1.00000
    308      -0.9940      1.00000
    309      -0.9728      1.00000
    310      -0.9553      1.00000
    311      -0.9520      1.00000
    312      -0.9486      1.00000
    313      -0.9476      1.00000
    314      -0.9123      1.00000
    315      -0.9074      1.00000
    316      -0.8995      1.00000
    317      -0.8396      1.00000
    318      -0.8179      1.00000
    319      -0.7975      1.00000
    320      -0.7557      1.00000
    321      -0.7122      1.00000
    322      -0.7112      1.00000
    323      -0.6322      1.00000
    324      -0.5965      1.00000
    325      -0.5462      1.00000
    326      -0.5313      1.00000
    327      -0.4901      1.00000
    328      -0.3440      1.00000
    329      -0.2886      1.00000
    330      -0.2351      1.00000
    331      -0.2193      1.00000
    332      -0.2055      1.00000
    333      -0.1664      1.00000
    334      -0.1358      1.00000
    335      -0.1247      1.00000
    336      -0.1030      1.00000
    337      -0.1012      1.00000
    338      -0.0846      1.00000
    339      -0.0680      1.00000
    340      -0.0467      1.00000
    341      -0.0396      1.00000
    342      -0.0341      1.00000
    343      -0.0257      1.00000
    344      -0.0152      1.00000
    345       0.0599      1.00000
    346       0.0724      1.00000
    347       0.1169      1.00000
    348       0.1388      1.00000
    349       0.1687      1.00000
    350       0.2883      1.00000
    351       0.3345      1.00000
    352       0.3559      1.00000
    353       0.3787      1.00000
    354       0.4015      1.00000
    355       0.4119      1.00000
    356       0.4481      1.00000
    357       0.4596      1.00000
    358       0.4865      1.00000
    359       0.4925      1.00000
    360       0.5390      1.00000
    361       0.5501      1.00000
    362       0.5607      1.00000
    363       0.5948      1.00000
    364       0.6283      1.00000
    365       0.6532      1.00000
    366       0.6628      1.00000
    367       0.6878      1.00000
    368       0.7160      1.00000
    369       0.7247      1.00000
    370       0.7494      1.00000
    371       0.7783      1.00000
    372       0.8009      1.00000
    373       0.8306      1.00000
    374       0.8414      1.00000
    375       0.9289      1.00000
    376       0.9342      1.00000
    377       0.9993      1.00000
    378       1.0333      1.00000
    379       1.0654      1.00000
    380       1.0751      1.00000
    381       1.0878      1.00000
    382       1.1352      1.00000
    383       1.1619      1.00000
    384       1.1839      1.00000
    385       1.1936      1.00000
    386       1.2210      1.00000
    387       1.2457      1.00000
    388       1.2648      1.00000
    389       1.2963      1.00000
    390       1.2980      1.00000
    391       1.3102      1.00000
    392       1.3245      1.00000
    393       1.3644      1.00000
    394       1.3685      1.00000
    395       1.3717      1.00000
    396       1.3904      1.00000
    397       1.3955      1.00000
    398       1.4004      1.00000
    399       1.4166      1.00000
    400       1.4245      1.00000
    401       1.4376      1.00000
    402       1.4442      1.00000
    403       1.4516      1.00000
    404       1.4857      1.00000
    405       1.5094      1.00000
    406       1.5460      1.00000
    407       1.5596      1.00000
    408       1.5915      1.00000
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    410       1.6457      1.00000
    411       1.6624      1.00000
    412       1.6811      1.00000
    413       1.7802      1.00000
    414       1.8626      1.00000
    415       1.9057      1.00000
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    417       1.9618      1.00000
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    421       2.0071      1.00000
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    423       2.0856      1.00000
    424       2.1330      1.00000
    425       2.1391      1.00000
    426       2.1579      1.00000
    427       5.0203      0.00000
    428       6.0207      0.00000
    429       6.3599      0.00000
    430       6.4565      0.00000
    431       6.7500      0.00000
    432       6.8925      0.00000
    433       6.9073      0.00000
    434       6.9255      0.00000
    435       6.9502      0.00000
    436       6.9595      0.00000
    437       6.9673      0.00000
    438       6.9771      0.00000
    439       6.9916      0.00000
    440       7.0583      0.00000
    441       7.0896      0.00000
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    443       7.1017      0.00000
    444       7.1120      0.00000
    445       7.1159      0.00000
    446       7.1323      0.00000
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    450       7.1754      0.00000
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    452       7.1979      0.00000
    453       7.2084      0.00000
    454       7.2268      0.00000
    455       7.2617      0.00000
    456       7.2678      0.00000
    457       7.2731      0.00000
    458       7.2762      0.00000
    459       7.2901      0.00000
    460       7.3060      0.00000
    461       7.3246      0.00000
    462       7.3533      0.00000
    463       7.3611      0.00000
    464       7.3881      0.00000
    465       7.3983      0.00000
    466       7.4248      0.00000
    467       7.4320      0.00000
    468       7.4415      0.00000
    469       7.4663      0.00000
    470       7.4711      0.00000
    471       7.4875      0.00000
    472       7.5080      0.00000
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    500       7.9927      0.00000
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    502       8.0414      0.00000
    503       8.0567      0.00000
    504       8.1071      0.00000
    505       8.1690      0.00000
    506       8.2443      0.00000
    507       8.2814      0.00000
    508       8.2867      0.00000
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    511       8.3450      0.00000
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    526       8.7335      0.00000
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    528       8.8460      0.00000
    529       8.8786      0.00000
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    560      10.0138      0.00000
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    565      10.1601      0.00000
    566      10.1976      0.00000
    567      10.2133      0.00000
    568      10.2275      0.00000
 Fermi energy:         2.3965294831

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4915      1.00000
      2     -58.4803      1.00000
      3     -58.4679      1.00000
      4     -58.4664      1.00000
      5     -58.4613      1.00000
      6     -58.4572      1.00000
      7     -58.4454      1.00000
      8     -58.4439      1.00000
      9     -58.4435      1.00000
     10     -58.4377      1.00000
     11     -58.4358      1.00000
     12     -58.4303      1.00000
     13     -58.4278      1.00000
     14     -58.4150      1.00000
     15     -58.4135      1.00000
     16     -58.4106      1.00000
     17     -58.4087      1.00000
     18     -58.3993      1.00000
     19     -58.3955      1.00000
     20     -58.3942      1.00000
     21     -58.3931      1.00000
     22     -58.3906      1.00000
     23     -58.3661      1.00000
     24     -58.3618      1.00000
     25     -58.3406      1.00000
     26     -58.3328      1.00000
     27     -58.3274      1.00000
     28     -58.1304      1.00000
     29     -58.1188      1.00000
     30     -58.1039      1.00000
     31     -58.0876      1.00000
     32     -58.0691      1.00000
     33     -58.0561      1.00000
     34     -58.0328      1.00000
     35     -58.0250      1.00000
     36     -33.3140      1.00000
     37     -33.2908      1.00000
     38     -33.2790      1.00000
     39     -33.2609      1.00000
     40     -33.2575      1.00000
     41     -33.2555      1.00000
     42     -33.2338      1.00000
     43     -33.2290      1.00000
     44     -33.2102      1.00000
     45     -33.2089      1.00000
     46     -33.2047      1.00000
     47     -33.2038      1.00000
     48     -33.1996      1.00000
     49     -33.1913      1.00000
     50     -33.1842      1.00000
     51     -33.1706      1.00000
     52     -33.1640      1.00000
     53     -33.1599      1.00000
     54     -33.1497      1.00000
     55     -33.1397      1.00000
     56     -33.1323      1.00000
     57     -33.1226      1.00000
     58     -33.1186      1.00000
     59     -33.1171      1.00000
     60     -33.1132      1.00000
     61     -33.1083      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0908      1.00000
     65     -33.0865      1.00000
     66     -33.0835      1.00000
     67     -33.0728      1.00000
     68     -33.0698      1.00000
     69     -33.0690      1.00000
     70     -33.0650      1.00000
     71     -33.0644      1.00000
     72     -33.0527      1.00000
     73     -33.0510      1.00000
     74     -33.0491      1.00000
     75     -33.0451      1.00000
     76     -33.0393      1.00000
     77     -33.0368      1.00000
     78     -33.0331      1.00000
     79     -33.0291      1.00000
     80     -33.0274      1.00000
     81     -33.0229      1.00000
     82     -33.0227      1.00000
     83     -33.0152      1.00000
     84     -33.0109      1.00000
     85     -33.0070      1.00000
     86     -32.9995      1.00000
     87     -32.9974      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9873      1.00000
     91     -32.9781      1.00000
     92     -32.9709      1.00000
     93     -32.9663      1.00000
     94     -32.9593      1.00000
     95     -32.9576      1.00000
     96     -32.9481      1.00000
     97     -32.9475      1.00000
     98     -32.9436      1.00000
     99     -32.9421      1.00000
    100     -32.9353      1.00000
    101     -32.9301      1.00000
    102     -32.9233      1.00000
    103     -32.9178      1.00000
    104     -32.9150      1.00000
    105     -32.9134      1.00000
    106     -32.9049      1.00000
    107     -32.9034      1.00000
    108     -32.8992      1.00000
    109     -32.8886      1.00000
    110     -32.8874      1.00000
    111     -32.8842      1.00000
    112     -32.8804      1.00000
    113     -32.8781      1.00000
    114     -32.8722      1.00000
    115     -32.8625      1.00000
    116     -32.8583      1.00000
    117     -32.8557      1.00000
    118     -32.8489      1.00000
    119     -32.8438      1.00000
    120     -32.8186      1.00000
    121     -32.7909      1.00000
    122     -32.7721      1.00000
    123     -32.7669      1.00000
    124     -32.7635      1.00000
    125     -32.7177      1.00000
    126     -32.7114      1.00000
    127     -32.7048      1.00000
    128     -32.6926      1.00000
    129     -32.6905      1.00000
    130     -32.6856      1.00000
    131     -32.6766      1.00000
    132     -32.6741      1.00000
    133     -32.6698      1.00000
    134     -32.6607      1.00000
    135     -32.6365      1.00000
    136     -32.6296      1.00000
    137     -32.6145      1.00000
    138     -32.5988      1.00000
    139     -32.5731      1.00000
    140     -32.5614      1.00000
    141     -26.5642      1.00000
    142     -17.1674      1.00000
    143     -16.8088      1.00000
    144     -16.7981      1.00000
    145     -16.7677      1.00000
    146     -16.7020      1.00000
    147     -16.5834      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4995      1.00000
    151     -16.4676      1.00000
    152     -16.4268      1.00000
    153     -16.2783      1.00000
    154     -16.2359      1.00000
    155     -16.2202      1.00000
    156     -16.1217      1.00000
    157     -16.0984      1.00000
    158     -16.0510      1.00000
    159     -15.9793      1.00000
    160     -15.9690      1.00000
    161     -15.9614      1.00000
    162     -15.9524      1.00000
    163     -15.9517      1.00000
    164     -15.9450      1.00000
    165     -15.9091      1.00000
    166     -15.9062      1.00000
    167     -15.8974      1.00000
    168     -15.8839      1.00000
    169     -15.8727      1.00000
    170     -15.8648      1.00000
    171     -15.8558      1.00000
    172     -15.8470      1.00000
    173     -15.8410      1.00000
    174     -15.8301      1.00000
    175     -15.8108      1.00000
    176     -15.8050      1.00000
    177     -15.7800      1.00000
    178     -15.7510      1.00000
    179     -15.6972      1.00000
    180     -15.6671      1.00000
    181     -15.6599      1.00000
    182     -15.6474      1.00000
    183     -15.6396      1.00000
    184     -15.6318      1.00000
    185     -15.6281      1.00000
    186     -15.6056      1.00000
    187     -15.5779      1.00000
    188     -15.5614      1.00000
    189     -15.5548      1.00000
    190     -15.5440      1.00000
    191     -15.5309      1.00000
    192     -15.5263      1.00000
    193     -15.5155      1.00000
    194     -15.4981      1.00000
    195     -15.4837      1.00000
    196     -15.4757      1.00000
    197     -15.4657      1.00000
    198     -15.4572      1.00000
    199     -15.4459      1.00000
    200     -15.4371      1.00000
    201     -15.4288      1.00000
    202     -15.4111      1.00000
    203     -15.4002      1.00000
    204     -15.3716      1.00000
    205     -15.3464      1.00000
    206     -15.3326      1.00000
    207     -15.3023      1.00000
    208     -15.1716      1.00000
    209     -15.1070      1.00000
    210     -15.0739      1.00000
    211     -15.0451      1.00000
    212     -13.2851      1.00000
    213      -6.4672      1.00000
    214      -6.0968      1.00000
    215      -4.2899      1.00000
    216      -3.0481      1.00000
    217      -3.0157      1.00000
    218      -3.0137      1.00000
    219      -2.9831      1.00000
    220      -2.9784      1.00000
    221      -2.9672      1.00000
    222      -2.9656      1.00000
    223      -2.9557      1.00000
    224      -2.9225      1.00000
    225      -2.9036      1.00000
    226      -2.9005      1.00000
    227      -2.8869      1.00000
    228      -2.8486      1.00000
    229      -2.8458      1.00000
    230      -2.8405      1.00000
    231      -2.8010      1.00000
    232      -2.7697      1.00000
    233      -2.7473      1.00000
    234      -2.7309      1.00000
    235      -2.6406      1.00000
    236      -2.5144      1.00000
    237      -2.4991      1.00000
    238      -2.4307      1.00000
    239      -2.3740      1.00000
    240      -2.3692      1.00000
    241      -2.3246      1.00000
    242      -2.3183      1.00000
    243      -2.2632      1.00000
    244      -2.1698      1.00000
    245      -2.1476      1.00000
    246      -2.1335      1.00000
    247      -2.0917      1.00000
    248      -1.9835      1.00000
    249      -1.9785      1.00000
    250      -1.9773      1.00000
    251      -1.9331      1.00000
    252      -1.9290      1.00000
    253      -1.9210      1.00000
    254      -1.9112      1.00000
    255      -1.9059      1.00000
    256      -1.9017      1.00000
    257      -1.8873      1.00000
    258      -1.8816      1.00000
    259      -1.8648      1.00000
    260      -1.8571      1.00000
    261      -1.8308      1.00000
    262      -1.8113      1.00000
    263      -1.7818      1.00000
    264      -1.7763      1.00000
    265      -1.7613      1.00000
    266      -1.7425      1.00000
    267      -1.7186      1.00000
    268      -1.7100      1.00000
    269      -1.7017      1.00000
    270      -1.6633      1.00000
    271      -1.6512      1.00000
    272      -1.6405      1.00000
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    274      -1.6091      1.00000
    275      -1.5946      1.00000
    276      -1.5751      1.00000
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    278      -1.4600      1.00000
    279      -1.4381      1.00000
    280      -1.4229      1.00000
    281      -1.4118      1.00000
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    283      -1.3543      1.00000
    284      -1.3196      1.00000
    285      -1.2964      1.00000
    286      -1.2914      1.00000
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    288      -1.2564      1.00000
    289      -1.2320      1.00000
    290      -1.2248      1.00000
    291      -1.2171      1.00000
    292      -1.2117      1.00000
    293      -1.1836      1.00000
    294      -1.1742      1.00000
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    296      -1.1484      1.00000
    297      -1.1288      1.00000
    298      -1.1253      1.00000
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    300      -1.1005      1.00000
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    302      -1.0777      1.00000
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    304      -1.0550      1.00000
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    501       8.0167      0.00000
    502       8.0416      0.00000
    503       8.0567      0.00000
    504       8.1060      0.00000
    505       8.1695      0.00000
    506       8.2442      0.00000
    507       8.2814      0.00000
    508       8.2869      0.00000
    509       8.3014      0.00000
    510       8.3427      0.00000
    511       8.3447      0.00000
    512       8.3792      0.00000
    513       8.3825      0.00000
    514       8.3883      0.00000
    515       8.4083      0.00000
    516       8.4286      0.00000
    517       8.4599      0.00000
    518       8.4747      0.00000
    519       8.4835      0.00000
    520       8.5040      0.00000
    521       8.5756      0.00000
    522       8.5951      0.00000
    523       8.5965      0.00000
    524       8.6556      0.00000
    525       8.6605      0.00000
    526       8.7336      0.00000
    527       8.8294      0.00000
    528       8.8460      0.00000
    529       8.8787      0.00000
    530       8.9019      0.00000
    531       8.9494      0.00000
    532       8.9836      0.00000
    533       9.0098      0.00000
    534       9.0279      0.00000
    535       9.0556      0.00000
    536       9.1123      0.00000
    537       9.1542      0.00000
    538       9.1912      0.00000
    539       9.1945      0.00000
    540       9.2210      0.00000
    541       9.2330      0.00000
    542       9.2637      0.00000
    543       9.2747      0.00000
    544       9.3516      0.00000
    545       9.3631      0.00000
    546       9.4979      0.00000
    547       9.5313      0.00000
    548       9.6901      0.00000
    549       9.7124      0.00000
    550       9.7856      0.00000
    551       9.8211      0.00000
    552       9.8248      0.00000
    553       9.8520      0.00000
    554       9.8884      0.00000
    555       9.9009      0.00000
    556       9.9193      0.00000
    557       9.9372      0.00000
    558       9.9634      0.00000
    559       9.9837      0.00000
    560      10.0137      0.00000
    561      10.0635      0.00000
    562      10.0679      0.00000
    563      10.0949      0.00000
    564      10.1438      0.00000
    565      10.1594      0.00000
    566      10.1974      0.00000
    567      10.2135      0.00000
    568      10.2282      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.133   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.045   0.518  -0.294   0.009  -0.312   0.029  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.055  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.013  -0.036  -0.007   0.007
 -0.003  -0.045   0.005   0.002   0.020   0.030   0.010   0.046   3.164  -0.069   0.078   0.586   0.179  -1.889   0.041  -0.054
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.069   4.295  -0.606  -0.049  -1.333   0.041  -2.672   0.378
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.055  -0.010   0.078  -0.606   8.541   0.053   0.518  -0.055   0.374  -5.562
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.049   0.053   3.260   0.058  -0.374   0.030  -0.037
 -0.032  -0.312   0.094   0.062  -0.003   0.453   0.301  -0.013   0.179  -1.333   0.518   0.058  10.449  -0.123   0.867  -0.358
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.036  -1.889   0.041  -0.055  -0.374  -0.123   1.133  -0.026   0.038
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.041  -2.672   0.374   0.030   0.867  -0.026   1.690  -0.246
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.054   0.378  -5.562  -0.037  -0.358   0.038  -0.246   3.665
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.030  -0.037  -2.071  -0.038   0.243  -0.018   0.026
  0.027   0.196  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.123   0.865  -0.360  -0.038  -6.926   0.085  -0.581   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.166
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.675  10.225
   11        2.230   6.302   1.672  10.204
   12        2.230   6.320   1.627  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.328   1.772  10.352
   28        2.229   6.316   1.624  10.170
   29        2.230   6.320   1.626  10.176
   30        2.231   6.302   1.679  10.212
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.345   0.000   4.963
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.341   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.134
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.550   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.548   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.292  57.819 725.943



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1388: real time    0.1390
    FORLOC:  cpu time    0.0352: real time    0.0352
    FORHF :  cpu time  117.1318: real time  118.7466
    FORNL :  cpu time    0.8334: real time    0.8337
    STRESS:  cpu time    2.3811: real time    2.4055
    FORCOR:  cpu time    0.3435: real time    0.3480
    FORHAR:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.68323-21474.75193-14975.24002   210.23546   314.79420   304.90907
  Hartree  7278.70592  7282.12202 11515.15047    88.42276   195.26001   190.18229
  E(xc)   -3311.03855 -3311.04033 -3309.94363     0.37491     0.23343     0.22118
  Local     -84.28472   -90.19528-10769.21812  -275.29683  -501.91211  -487.30928
  n-local -1039.54064 -1039.45919 -1036.35647    -2.49867    -2.48283    -2.48848
  augment  2306.36102  2306.33055  2302.06885    -1.31864     0.29738     0.30574
  Kinetic 15836.46804 15836.34529 15789.34505   -19.31001    -4.03363    -3.67679
  Fock    -2681.59436 -2681.44471 -2681.26671    -0.65169    -1.06193    -1.04603
  -------------------------------------------------------------------------------------
  Total      -2.36328    -2.85035     3.78266    -0.04271     1.09452     1.09769
  in kB      -3.08382    -3.71939     4.93595    -0.05574     1.42823     1.43237
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.389E+01   0.114E+02 -.894E+02 0.416E+01   0.895E-01 -.267E+01 -.544E+00   0.222E-02 -.110E-02 0.205E-02
   0.145E+02 -.193E+03 0.168E+02   -.147E+02 0.190E+03 -.182E+02   -.592E-01 -.208E+01 -.157E+01   0.254E-02 -.186E-02 0.101E-02
   0.192E+03 -.162E+02 -.181E+02   -.189E+03 0.164E+02 0.196E+02   0.203E+01 0.372E-01 0.154E+01   0.337E-02 -.624E-02 -.441E-02
   0.317E+02 0.532E+02 0.189E+01   -.318E+02 -.532E+02 -.186E+01   0.605E-01 -.190E-01 0.955E-01   0.412E-02 0.120E-02 -.407E-02
   0.450E+02 -.446E+02 0.694E+00   -.448E+02 0.444E+02 -.708E+00   0.331E+00 -.290E+00 0.385E-01   -.357E-03 0.878E-03 0.195E-02
   -.897E+02 0.100E+02 0.199E+01   0.905E+02 -.100E+02 -.239E+01   0.259E+01 -.389E-01 0.486E+00   -.549E-03 -.115E-02 -.520E-02
   -.181E+02 0.154E+02 0.110E+01   0.184E+02 -.157E+02 -.108E+01   0.290E+00 -.291E+00 0.402E-01   -.699E-02 -.347E-02 0.186E-02
   -.530E+02 -.298E+02 -.995E+00   0.530E+02 0.299E+02 0.936E+00   0.401E-01 0.206E-01 -.490E-01   0.815E-03 -.888E-02 0.536E-03
   0.145E+02 0.101E+02 -.294E+03   -.149E+02 -.930E+01 0.292E+03   -.366E+00 0.151E+01 -.157E+01   0.414E-02 0.486E-02 0.286E-02
   -.192E+01 0.782E+02 -.148E+03   0.178E+01 -.802E+02 0.149E+03   -.986E-01 -.170E+01 0.118E+01   0.571E-02 -.608E-02 0.806E-02
   -.746E+00 -.104E+03 -.411E+02   0.482E+00 0.101E+03 0.401E+02   -.218E+00 -.232E+01 -.136E+00   -.158E-02 -.527E-02 0.185E-02
   0.463E+02 -.307E+02 -.444E+02   -.462E+02 0.307E+02 0.446E+02   -.151E+00 0.888E-02 0.139E+00   0.533E-02 -.553E-02 0.365E-03
   0.438E+02 0.294E+02 -.618E+02   -.440E+02 -.295E+02 0.615E+02   -.933E-02 -.160E+00 -.334E+00   0.144E-02 -.584E-02 0.705E-02
   0.235E+02 0.494E+01 -.180E+02   -.234E+02 -.495E+01 0.180E+02   0.103E-02 -.914E-01 -.238E-01   -.163E-01 -.282E-02 0.391E-02
   -.477E+02 -.212E+02 -.292E+02   0.476E+02 0.212E+02 0.296E+02   -.180E-01 -.676E-02 0.358E+00   0.265E-02 -.527E-02 0.635E-03
   -.209E+02 0.216E+02 -.321E+02   0.211E+02 -.218E+02 0.319E+02   0.128E+00 -.123E+00 -.110E+00   0.136E-01 -.998E-03 -.967E-03
   -.253E+02 0.175E+00 -.110E+02   0.254E+02 -.141E+00 0.110E+02   -.110E+00 -.109E+00 0.115E+00   -.150E-01 -.104E-02 0.856E-03
   0.298E+02 -.307E+02 -.402E+00   -.289E+02 0.299E+02 0.413E+00   0.596E+00 -.611E+00 -.515E-01   0.687E-03 0.125E-01 -.298E-02
   -.107E+01 0.197E+02 0.567E+01   0.527E+00 -.188E+02 -.526E+01   -.942E+00 0.599E+00 0.285E+00   -.243E-02 0.616E-02 0.178E-02
   0.242E+02 -.476E+01 -.526E+01   -.242E+02 0.471E+01 0.524E+01   0.969E-01 -.117E+00 0.824E-01   -.383E-02 0.337E-02 -.111E-01
   0.643E+01 -.236E+02 0.398E+01   -.640E+01 0.235E+02 -.392E+01   0.132E+00 -.613E-01 -.167E+00   -.316E-04 -.234E-02 0.147E-02
   0.257E+01 0.226E+02 0.179E+02   -.269E+01 -.224E+02 -.178E+02   -.149E+00 0.173E+00 0.174E+00   -.168E-02 -.189E-03 0.762E-02
   0.208E+01 0.109E+00 0.134E+00   -.197E+01 -.234E+00 -.118E+00   0.115E+00 -.227E-01 0.990E-02   -.412E-02 -.490E-03 0.986E-03
   -.185E+02 -.953E+00 -.527E+01   0.176E+02 0.153E+01 0.486E+01   -.643E+00 0.802E+00 -.262E+00   0.537E-02 -.737E-03 -.294E-02
   -.240E+01 0.333E+01 -.113E+00   0.260E+01 -.357E+01 0.116E+00   0.157E+00 -.211E+00 -.137E-02   0.866E-02 0.228E-02 -.410E-02
   -.226E+02 -.181E+01 -.179E+02   0.224E+02 0.189E+01 0.177E+02   -.169E+00 0.472E-01 -.160E+00   -.609E-02 -.379E-03 0.280E-02
   -.110E+02 -.152E+02 0.294E+03   0.103E+02 0.157E+02 -.291E+03   -.147E+01 0.314E+00 0.147E+01   0.241E-02 -.198E-02 -.519E-02
   0.202E+02 0.490E+02 0.312E+02   -.203E+02 -.490E+02 -.317E+02   0.350E-01 0.197E-01 -.352E+00   -.274E-02 0.303E-02 -.441E-02
   0.293E+02 -.463E+02 0.451E+02   -.293E+02 0.463E+02 -.454E+02   -.452E-01 0.914E-01 -.132E+00   -.485E-02 0.759E-02 0.144E-02
   0.109E+03 0.447E+00 0.403E+02   -.106E+03 -.202E+00 -.393E+02   0.245E+01 0.222E+00 0.833E-01   0.133E-02 -.495E-03 -.109E-02
   -.257E+00 0.253E+02 0.971E+01   0.261E+00 -.253E+02 -.972E+01   0.131E+00 0.462E-01 -.143E+00   -.820E-02 -.329E-03 0.131E-02
   -.512E+01 -.244E+02 0.175E+02   0.512E+01 0.243E+02 -.175E+02   0.423E-01 -.111E+00 -.168E-02   -.549E-02 0.432E-02 -.148E-02
   -.825E+02 0.210E+01 0.147E+03   0.844E+02 -.196E+01 -.148E+03   0.166E+01 0.885E-01 -.125E+01   0.177E-02 0.700E-02 -.108E-01
   -.214E+02 0.206E+02 0.320E+02   0.216E+02 -.208E+02 -.318E+02   0.264E+00 -.184E+00 0.737E-01   -.216E-02 0.106E-02 -.338E-02
   -.301E+02 -.390E+02 0.626E+02   0.302E+02 0.392E+02 -.623E+02   0.129E+00 0.116E+00 0.397E+00   -.951E-02 0.572E-02 -.741E-03
   0.898E+01 0.948E+01 -.134E+03   -.926E+01 -.865E+01 0.138E+03   0.238E+00 -.735E+00 -.356E+01   0.170E-02 -.303E-02 0.101E-01
   0.922E+00 0.924E+02 0.772E+02   -.100E+01 -.101E+03 -.843E+02   0.633E-01 0.790E+01 0.622E+01   -.115E-02 -.102E-02 -.276E-02
   0.896E+01 -.376E+02 0.675E+02   -.895E+01 0.353E+02 -.757E+02   -.157E-01 0.204E+01 0.719E+01   0.445E-02 0.482E-02 0.121E-02
   0.508E+02 -.420E+01 0.632E+02   -.519E+02 0.416E+01 -.707E+02   0.101E+01 0.350E-01 0.658E+01   0.778E-03 -.191E-03 0.321E-02
   0.111E+02 0.184E+02 0.862E+02   -.108E+02 -.190E+02 -.934E+02   -.283E+00 0.533E+00 0.628E+01   -.756E-02 -.254E-02 0.307E-02
   0.786E+01 -.965E+01 0.881E+02   -.695E+01 0.944E+01 -.955E+02   -.797E+00 0.183E+00 0.643E+01   -.248E-02 -.122E-02 -.208E-02
   -.318E+02 0.433E+01 0.729E+02   0.318E+02 -.437E+01 -.799E+02   -.333E-01 0.337E-01 0.608E+01   0.406E-03 -.194E-02 0.863E-03
   -.111E+02 0.139E+02 0.939E+02   0.112E+02 -.145E+02 -.101E+03   -.319E-01 0.552E+00 0.643E+01   -.482E-02 -.514E-02 -.774E-03
   -.151E+02 -.119E+02 0.926E+02   0.147E+02 0.117E+02 -.100E+03   0.395E+00 0.126E+00 0.663E+01   -.831E-02 -.113E-02 -.167E-02
   0.181E+03 0.793E+02 -.739E+01   -.222E+03 -.116E+03 0.268E+01   0.351E+02 0.318E+02 0.409E+01   -.517E-02 -.807E-03 0.906E-02
   -.264E+02 0.276E+03 -.178E+03   0.272E+02 -.294E+03 0.190E+03   -.684E+00 0.165E+02 -.110E+02   0.314E-02 -.514E-02 0.903E-03
   -.104E+01 0.550E+02 -.743E+02   0.117E+01 -.648E+02 0.793E+02   -.112E+00 0.853E+01 -.444E+01   0.366E-02 0.215E-02 -.887E-03
   0.635E+02 -.302E+02 -.122E+03   -.660E+02 0.294E+02 0.129E+03   0.218E+01 0.632E+00 -.687E+01   -.509E-03 -.145E-02 -.557E-03
   0.841E+02 0.383E+02 -.121E+03   -.872E+02 -.378E+02 0.128E+03   0.271E+01 -.457E+00 -.620E+01   0.541E-02 -.789E-03 0.424E-02
   0.187E+02 0.850E+01 -.100E+03   -.194E+02 -.933E+01 0.108E+03   0.624E+00 0.732E+00 -.644E+01   -.324E-02 -.102E-02 -.123E-03
   -.337E+02 -.238E+02 -.108E+03   0.325E+02 0.244E+02 0.116E+03   0.102E+01 -.498E+00 -.674E+01   0.350E-02 -.150E-02 -.901E-03
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.934E+00 0.597E+00 -.598E+01   0.211E-02 -.230E-02 -.290E-02
   -.157E+02 0.360E+01 -.106E+03   0.159E+02 -.429E+01 0.113E+03   -.125E+00 0.588E+00 -.673E+01   -.449E-02 0.225E-02 -.152E-02
   -.965E+01 -.936E+01 0.137E+03   0.874E+01 0.966E+01 -.141E+03   0.767E+00 -.262E+00 0.388E+01   0.518E-02 0.292E-02 -.235E-02
   -.610E+01 0.318E+02 -.707E+02   0.634E+01 -.318E+02 0.775E+02   -.216E+00 0.316E-01 -.590E+01   0.235E-02 0.134E-02 -.369E-02
   0.440E+01 -.492E+02 -.628E+02   -.445E+01 0.502E+02 0.702E+02   0.499E-01 -.911E+00 -.647E+01   0.354E-03 0.140E-03 -.335E-02
   0.354E+02 -.911E+01 -.670E+02   -.327E+02 0.908E+01 0.752E+02   -.231E+01 0.274E-01 -.717E+01   -.728E-03 0.340E-02 0.359E-03
   0.117E+02 0.161E+02 -.927E+02   -.114E+02 -.157E+02 0.100E+03   -.205E+00 -.344E+00 -.667E+01   0.904E-03 0.370E-02 0.188E-02
   0.114E+02 -.840E+01 -.890E+02   -.114E+02 0.752E+01 0.965E+02   -.569E-01 0.768E+00 -.650E+01   0.322E-02 0.292E-02 -.842E-03
   -.943E+02 -.110E+01 -.755E+02   0.104E+03 0.120E+01 0.824E+02   -.814E+01 -.823E-01 -.608E+01   0.594E-02 0.768E-03 -.262E-02
   -.165E+02 0.119E+02 -.955E+02   0.174E+02 -.121E+02 0.103E+03   -.783E+00 0.129E+00 -.661E+01   0.303E-02 0.489E-02 -.963E-03
   -.175E+02 -.106E+02 -.865E+02   0.180E+02 0.103E+02 0.937E+02   -.441E+00 0.250E+00 -.633E+01   -.702E-03 0.565E-02 -.326E-02
   -.830E+02 -.183E+03 0.149E+01   0.120E+03 0.223E+03 0.336E+01   -.321E+02 -.351E+02 -.422E+01   0.650E-02 -.135E-02 0.954E-02
   0.226E+02 0.343E+02 0.108E+03   -.230E+02 -.331E+02 -.115E+03   0.382E+00 -.100E+01 0.667E+01   -.505E-03 -.366E-02 0.334E-02
   0.295E+02 -.641E+02 0.121E+03   -.287E+02 0.667E+02 -.129E+03   -.653E+00 -.222E+01 0.686E+01   0.487E-03 0.230E-02 0.652E-03
   -.509E+02 0.142E+01 0.733E+02   0.604E+02 -.163E+01 -.783E+02   -.828E+01 0.184E+00 0.437E+01   0.832E-03 -.428E-02 -.664E-03
   -.432E+01 0.140E+02 0.106E+03   0.513E+01 -.140E+02 -.114E+03   -.686E+00 0.800E-02 0.678E+01   -.130E-02 -.228E-03 -.190E-02
   -.913E+01 -.183E+02 0.101E+03   0.101E+02 0.190E+02 -.109E+03   -.810E+00 -.611E+00 0.652E+01   -.411E-02 -.150E-02 -.297E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.269E+02 -.191E+03   -.164E+02 0.733E+00 0.110E+02   0.485E-02 0.990E-03 0.161E-02
   -.287E+02 0.189E+02 0.103E+03   0.295E+02 -.179E+02 -.110E+03   -.687E+00 -.870E+00 0.606E+01   0.279E-02 0.251E-02 -.444E-03
   -.383E+02 -.850E+02 0.120E+03   0.379E+02 0.883E+02 -.127E+03   0.393E+00 -.283E+01 0.613E+01   0.203E-02 -.812E-02 -.430E-02
   0.239E+01 -.477E+02 0.171E+03   -.157E+01 0.493E+02 -.181E+03   -.713E+00 -.142E+01 0.842E+01   0.534E-02 -.146E-02 -.317E-02
   -.136E+02 0.337E+02 0.162E+03   0.154E+02 -.334E+02 -.170E+03   -.155E+01 -.308E+00 0.667E+01   0.406E-02 0.144E-03 -.556E-02
   0.119E+02 -.139E+00 0.104E+03   -.121E+02 0.567E+00 -.110E+03   0.151E+00 -.363E+00 0.537E+01   -.266E-02 -.167E-02 0.383E-02
   0.335E+02 -.224E+02 0.125E+03   -.358E+02 0.225E+02 -.133E+03   0.197E+01 -.693E-01 0.705E+01   0.277E-02 0.269E-02 -.522E-02
   0.377E+02 0.149E+02 0.106E+03   -.402E+02 -.143E+02 -.113E+03   0.218E+01 -.519E+00 0.568E+01   0.282E-02 -.516E-03 -.251E-02
   -.104E+01 0.273E+01 0.102E+03   0.844E+00 -.282E+01 -.109E+03   0.181E+00 0.823E-01 0.606E+01   -.461E-02 0.883E-03 -.113E-02
   -.178E+02 -.324E+02 0.157E+03   0.169E+02 0.336E+02 -.166E+03   0.731E+00 -.103E+01 0.756E+01   0.536E-02 -.127E-02 0.861E-03
   -.436E+00 0.307E+02 0.128E+03   -.146E+01 -.314E+02 -.135E+03   0.166E+01 0.552E+00 0.555E+01   0.443E-02 0.300E-03 -.487E-03
   -.863E+01 0.657E+00 0.114E+03   0.856E+01 -.631E+00 -.121E+03   0.624E-01 -.236E-01 0.677E+01   -.215E-02 0.410E-02 0.503E-03
   -.197E+02 -.819E+01 -.133E+03   0.211E+02 0.874E+01 0.148E+03   -.125E+01 -.470E+00 -.128E+02   0.206E-02 -.536E-02 -.825E-03
   0.595E+01 0.650E+01 -.743E+02   -.580E+01 -.590E+01 0.791E+02   -.134E+00 -.514E+00 -.424E+01   -.373E-02 -.515E-03 -.101E-03
   0.119E+02 0.491E+01 -.881E+02   -.119E+02 -.613E+01 0.943E+02   0.100E-01 0.107E+01 -.542E+01   0.177E-03 -.186E-02 -.251E-02
   0.222E+02 -.724E+01 -.915E+02   -.231E+02 0.749E+01 0.997E+02   0.796E+00 -.221E+00 -.710E+01   0.199E-02 0.152E-02 0.130E-02
   -.509E+01 0.745E+01 -.915E+02   0.561E+01 -.724E+01 0.981E+02   -.449E+00 -.182E+00 -.583E+01   -.838E-02 0.356E-02 -.206E-03
   -.473E+01 -.285E+01 -.992E+02   0.508E+01 0.273E+01 0.107E+03   -.300E+00 0.101E+00 -.653E+01   -.307E-02 0.297E-02 -.347E-04
   0.162E+01 -.147E+02 -.639E+02   -.188E+01 0.161E+02 0.688E+02   0.226E+00 -.122E+01 -.421E+01   0.112E-02 -.486E-04 -.480E-02
   -.453E+01 0.103E+02 -.103E+03   0.449E+01 -.107E+02 0.111E+03   0.376E-01 0.390E+00 -.660E+01   0.310E-02 0.109E-02 0.579E-02
   -.696E+01 -.154E+02 -.116E+03   0.684E+01 0.168E+02 0.125E+03   0.101E+00 -.124E+01 -.781E+01   -.392E-03 0.455E-02 -.216E-03
   0.474E+02 -.324E+01 -.170E+03   -.491E+02 0.245E+01 0.180E+03   0.148E+01 0.688E+00 -.834E+01   -.610E-03 0.177E-02 -.250E-02
   0.304E+02 0.164E+02 -.158E+03   -.315E+02 -.155E+02 0.167E+03   0.937E+00 -.800E+00 -.765E+01   0.288E-02 -.393E-02 0.377E-02
   0.230E+02 -.324E+02 -.124E+03   -.232E+02 0.346E+02 0.132E+03   0.218E+00 -.195E+01 -.697E+01   -.528E-02 -.234E-02 0.103E-02
   0.874E+00 -.128E+02 -.103E+03   -.140E+01 0.131E+02 0.109E+03   0.463E+00 -.217E+00 -.529E+01   -.496E-03 -.328E-02 -.747E-03
   -.119E+01 0.876E+01 -.112E+03   0.124E+01 -.871E+01 0.120E+03   -.267E-01 -.471E-01 -.667E+01   -.425E-02 0.219E-03 -.328E-02
   -.590E+00 0.453E+00 -.103E+03   0.472E+00 -.197E+00 0.110E+03   0.104E+00 -.223E+00 -.610E+01   -.505E-02 -.268E-02 0.794E-02
   -.322E+02 0.127E+02 -.162E+03   0.318E+02 -.144E+02 0.170E+03   0.367E+00 0.151E+01 -.669E+01   0.485E-02 -.151E-02 0.320E-02
   -.307E+02 -.898E+00 -.128E+03   0.313E+02 0.282E+01 0.135E+03   -.534E+00 -.167E+01 -.555E+01   0.240E-02 -.300E-02 0.372E-02
   -.135E+02 -.359E+02 -.106E+03   0.128E+02 0.383E+02 0.112E+03   0.577E+00 -.210E+01 -.564E+01   -.304E-02 -.274E-02 -.113E-03
   0.748E+01 0.201E+02 0.135E+03   -.803E+01 -.216E+02 -.150E+03   0.487E+00 0.134E+01 0.128E+02   0.221E-02 0.835E-02 -.398E-02
   0.164E+02 -.294E+01 0.647E+02   -.181E+02 0.328E+01 -.696E+02   0.144E+01 -.298E+00 0.426E+01   0.725E-02 -.675E-03 0.323E-02
   0.628E+01 -.198E+02 0.920E+02   -.644E+01 0.206E+02 -.100E+03   0.136E+00 -.674E+00 0.708E+01   0.171E-02 0.392E-02 -.148E-02
   -.466E+01 -.113E+02 0.882E+02   0.586E+01 0.112E+02 -.943E+02   -.106E+01 0.744E-01 0.537E+01   0.255E-02 0.517E-02 0.633E-03
   0.194E+02 0.707E+01 0.116E+03   -.212E+02 -.691E+01 -.125E+03   0.159E+01 -.138E+00 0.776E+01   0.110E-02 0.460E-03 0.260E-03
   0.962E+00 0.599E+01 0.991E+02   -.637E+00 -.642E+01 -.107E+03   -.271E+00 0.381E+00 0.654E+01   -.435E-02 0.339E-02 -.617E-03
   -.536E+01 -.591E+01 0.729E+02   0.465E+01 0.576E+01 -.777E+02   0.623E+00 0.137E+00 0.416E+01   -.956E-03 -.940E-03 -.165E-02
   -.875E+01 0.619E+01 0.103E+03   0.897E+01 -.631E+01 -.111E+03   -.184E+00 0.101E+00 0.661E+01   -.271E-02 0.284E-02 0.219E-02
   -.856E+01 0.500E+01 0.909E+02   0.846E+01 -.546E+01 -.975E+02   0.842E-01 0.407E+00 0.579E+01   -.636E-02 0.278E-02 -.829E-03
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.275E+02 -.713E+00   0.146E-12 -.110E-12 0.131E-11   -.108E+02 0.110E+02 0.152E+00   -.716E-02 0.684E-02 -.496E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02281      5.49238      2.37738         0.002438      0.002954     -0.001923
      0.01294      9.19705      2.42672         0.008799      0.031221     -0.006953
      4.03599      1.89554      2.34723        -0.006127      0.014949     -0.001965
      3.79045      5.65506      2.39310        -0.003502     -0.000073      0.004358
      3.80012      9.43275      2.39004        -0.012570     -0.004652     -0.004712
      7.73381      1.89362      2.39643        -0.008638     -0.010943     -0.005061
      7.58453      5.65034      2.39102         0.011887      0.007891      0.009305
      7.57821      9.44567      2.38676         0.008516     -0.004261     -0.017882
     11.27770      0.04061      9.31468         0.014505     -0.000981      0.013717
     11.29630      3.59708      0.06828         0.014648      0.016429     -0.013344
     -0.01285      7.46585     -0.01262         0.001665     -0.010907     -0.013643
      3.77746     -0.00089     -0.00621        -0.011849     -0.000417     -0.022884
      3.76866      3.77587      9.55996        -0.000177      0.008037     -0.002378
      3.78701      7.55099      0.00385        -0.012160     -0.002913     -0.005368
      7.53167      0.00718      0.00273        -0.002741     -0.015865     -0.009187
      7.56044      3.77247     -0.01002        -0.000620     -0.001683     -0.017084
      7.55271      7.55113      0.00931        -0.006562      0.011976      0.007599
      1.95910     11.26580      7.17742         0.005306     -0.007159      0.015028
      1.83449      3.87840      7.25390         0.014532     -0.007290     -0.004292
      1.89945      7.56408      7.21174        -0.004434      0.011768      0.004690
      5.66003      0.00917      7.14224        -0.004186      0.002867      0.004250
      5.64950      3.79981      7.18953        -0.002807      0.012066      0.009627
      5.67766      7.55468      7.17855        -0.003215     -0.015631      0.001992
      9.34387      0.06213      7.10363         0.008147      0.008883      0.005811
      9.43944      3.77977      7.17727        -0.018954      0.001197      0.011493
      9.42890      7.56938      7.16520         0.012008     -0.005305      0.001086
      1.86906      1.94508      5.03940         0.004585      0.014657     -0.004522
      1.90727      5.69240      4.77687         0.002231     -0.027817     -0.009682
      1.90743      9.44595      4.78358        -0.004922      0.003655      0.001656
      5.77441      1.91848      4.79097         0.003926      0.006320      0.012664
      5.68399      5.67353      4.76810        -0.001777     -0.000729      0.021257
      5.67861      9.43738      4.77267        -0.005443     -0.007896      0.003185
      9.63710      1.92631      4.70532         0.003552      0.001340      0.017172
      9.46891      5.66137      4.78613         0.003898      0.010669      0.006157
      9.45461      9.45951      4.79796         0.009334     -0.023893      0.006882
     11.28980      1.79852      0.10115        -0.004814     -0.014201      0.002798
     -0.00778      5.70855      0.35951        -0.005325      0.007324      0.001466
     -0.00899      9.65337      0.64235         0.000342     -0.002705      0.004502
      3.79238      1.88892      0.36726        -0.000623      0.001341      0.005759
      3.79044      5.67319      0.41713        -0.007991      0.005340     -0.001249
      3.82322      9.44278      0.41690        -0.003814     -0.004501      0.008871
      7.59836      1.89104      0.40493         0.002550     -0.002494      0.005961
      7.56457      5.67367      0.41020         0.000977      0.004471      0.009008
      7.53010      9.44300      0.41130         0.001823     -0.002538      0.000701
      0.51324      0.53770      2.30163         0.039325      0.031927      0.013470
      0.06388      3.78473      1.90340        -0.000116      0.001129      0.011269
      0.01467      7.49675      2.00295         0.001460     -0.030350     -0.014092
      3.74621      0.02245      1.96624         0.001506     -0.004929     -0.004995
      3.73368      3.75999      1.97671        -0.001511     -0.012277     -0.003182
      3.76471      7.55938      1.98845        -0.002394      0.001899     -0.001677
      7.56501      0.00333      1.96329         0.002643      0.016810      0.003712
      7.58143      3.78109      1.97933         0.004023     -0.011679      0.005830
      7.58173      7.56085      1.98782        -0.000599     -0.008846      0.006847
      0.11558      1.93350      4.65905        -0.019843     -0.000040      0.004679
      0.02256      5.62640      4.37510        -0.005906     -0.001483     -0.002517
      0.02009      9.43183      4.40949         0.008599      0.003272      0.011433
      3.56512      1.91366      4.12474         0.013739      0.001344     -0.017382
      3.79008      5.69587      4.36750        -0.000264      0.005232     -0.006258
      3.78837      9.40465      4.36009        -0.006194      0.001627      0.003875
      7.52627      1.91625      4.42479         0.002005      0.002258     -0.002223
      7.55917      5.65846      4.36728         0.000797      0.003667     -0.006991
      7.55860      9.43991      4.36113        -0.001884     -0.001591      0.001057
      1.35960      1.38065      2.44918        -0.031253     -0.039888      0.001300
      1.90776      5.66173      2.81436         0.010477     -0.000425     -0.001039
      1.88651      9.48629      2.81127         0.009842     -0.003379      0.006594
      5.73679      1.89253      2.78111         0.001269     -0.000506      0.002726
      5.67179      5.65514      2.79056         0.012074     -0.008736     -0.008090
      5.67213      9.46616      2.79014         0.001204      0.000320     -0.001171
      9.44149      1.84294      2.87222         0.003847      0.000333     -0.014984
      9.45414      5.64429      2.79999        -0.013756      0.000856     -0.008961
      9.47226      9.50514      2.79961        -0.019853      0.000786      0.010114
      1.95023     -0.00682      5.22954         0.001344     -0.008049     -0.003472
      1.95212      3.83155      5.26578         0.006515      0.001815      0.009122
      1.89466      7.55891      5.21244        -0.000106      0.009149     -0.000288
      5.60648      0.01681      5.17029         0.001799      0.010372     -0.003460
      5.60142      3.78454      5.18185         0.005011     -0.014729     -0.002506
      5.67443      7.55591      5.19138        -0.000790      0.003813      0.004910
      9.44027      0.02309      5.16579         0.001538      0.009158     -0.004074
      9.43886      3.78778      5.19429         0.002623      0.001564     -0.002916
      9.45362      7.55567      5.18317        -0.003189      0.003075     -0.002051
      1.95108      1.90196      6.86809         0.004264      0.007458      0.008956
      1.88358      5.70847      6.81237        -0.005236     -0.002184      0.000645
      1.92464      9.42611      6.78278        -0.006704      0.000995     -0.015218
      5.64465      1.90420      6.74573         0.004993      0.003927     -0.016489
      5.68804      5.67139      6.75810        -0.005548      0.009692     -0.002831
      5.68342      9.44020      6.74995        -0.000001     -0.001228     -0.006364
      9.43071      1.90146      6.79803         0.004684      0.004798     -0.004144
      9.44054      5.68192      6.76173         0.003882     -0.000737      0.002178
      9.40369      9.44308      6.73979        -0.003346      0.002882     -0.003450
      1.91004     -0.04208      9.12936         0.003510      0.001385     -0.009720
      1.88054      3.79251      9.19041         0.002343     -0.003009     -0.004959
      1.89028      7.62417      9.18657        -0.003648     -0.001972     -0.006497
      5.66685      0.01881      9.14419         0.005400     -0.001766     -0.003740
      5.66838      3.77901      9.17345         0.008166     -0.000395      0.003985
      5.67279      7.55988      9.16347        -0.007732     -0.002774     -0.001497
      9.39307     11.27844      9.09184        -0.013512     -0.004748     -0.007837
      9.43514      3.79496      9.16155        -0.010078     -0.000043     -0.000466
      9.44335      7.62719      9.17419        -0.000457     -0.002876      0.001838
      0.00101     11.27098      7.48905         0.001344     -0.001175     -0.010587
     -0.00025      3.79772      7.55678        -0.000958     -0.002059     -0.003468
      0.00208      7.57780      7.61200        -0.004865      0.005844      0.006495
      3.79936     11.29922      7.57467        -0.015045      0.005500      0.002640
      3.78279      3.82409      7.61591        -0.010740     -0.005563      0.010531
      3.78746      7.54200      7.60557         0.007915      0.004187      0.007991
      7.51607      0.02174      7.54300         0.012036      0.003000      0.005034
      7.54128      3.78254      7.59452         0.011359      0.005580      0.004489
      7.55757      7.54233      7.59790        -0.008426      0.001281      0.003009
 -----------------------------------------------------------------------------------
    total drift:                               -0.049147     -0.083929     -0.120443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28373946 eV

  energy  without entropy=    -1176.28373946  energy(sigma->0) =    -1176.28373946
 
 d Force = 0.6090288E-04[ 0.358E-04, 0.860E-04]  d Energy = 0.5858850E-04 0.231E-05
 d Force =-0.4148572E+00[-0.415E+00,-0.414E+00]  d Ewald  =-0.4148565E+00-0.674E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7739: real time    2.7934


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0519
    FEWALD:  cpu time    0.0028: real time    0.0028

 real space projection operators:
  total allocation   :      26261.42 KBytes
  max/ min on nodes  :       2201.94       2179.75

    ORTHCH:  cpu time    0.3343: real time    0.3438
     LOOP+:  cpu time  370.7413: real time  375.9140


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3262
    SETDIJ:  cpu time    2.4380: real time    2.4458
     EDDAV:  cpu time   59.2900: real time   60.0069
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1177: real time    0.1177
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1678: real time   62.8989

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2313713E-03  (-0.1055238E-02)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9815771 magnetization       0.0001932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91414373
  -Hartree energ DENC   =    -26076.16559437
  -exchange      EXHF   =      2658.00202100
  -V(xc)+E(xc)   XCENC  =      3214.40124364
  PAW double counting   =    104462.75612197  -103502.35807726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82220354
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28350942 eV

  energy without entropy =    -1176.28350942  energy(sigma->0) =    -1176.28350942
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3227
    SETDIJ:  cpu time    2.4413: real time    2.4486
     EDDAV:  cpu time   59.9034: real time   60.6773
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.1237: real time    0.1251
    MIXING:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.7931: real time   63.5772

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.2128341E-03  (-0.1092529E-03)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9815957 magnetization       0.0001931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91414373
  -Hartree energ DENC   =    -26076.17883592
  -exchange      EXHF   =      2658.00434049
  -V(xc)+E(xc)   XCENC  =      3214.40180511
  PAW double counting   =    104462.93050004  -103502.53157728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81293385
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28372225 eV

  energy without entropy =    -1176.28372225  energy(sigma->0) =    -1176.28372225
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3308: real time    0.3319
    SETDIJ:  cpu time    2.4884: real time    2.4960
     EDDAV:  cpu time   59.1182: real time   60.1209
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1242
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0631: real time   63.0754

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1550192E-04  (-0.1057332E-04)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9816103 magnetization       0.0001937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91414373
  -Hartree energ DENC   =    -26076.19010527
  -exchange      EXHF   =      2658.00416327
  -V(xc)+E(xc)   XCENC  =      3214.40207761
  PAW double counting   =    104463.08758082  -103502.68818641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80224693
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28373775 eV

  energy without entropy =    -1176.28373775  energy(sigma->0) =    -1176.28373775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3273
    SETDIJ:  cpu time    2.4134: real time    2.4406
     EDDAV:  cpu time   57.3073: real time   58.2825
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.0440: real time   61.0512

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.2612505E-06  (-0.5245214E-06)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9816103 magnetization       0.0001937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91414373
  -Hartree energ DENC   =    -26076.19437057
  -exchange      EXHF   =      2658.00396749
  -V(xc)+E(xc)   XCENC  =      3214.40214836
  PAW double counting   =    104463.17556476  -103502.77644133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79758537
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28373749 eV

  energy without entropy =    -1176.28373749  energy(sigma->0) =    -1176.28373749
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0882       2 -72.0692       3 -72.0801       4 -72.4812       5 -72.5192
       6 -72.1036       7 -72.4372       8 -72.4828       9 -72.0310      10 -72.0404
      11 -72.4202      12 -72.4924      13 -72.4300      14 -72.4995      15 -72.4554
      16 -72.4069      17 -72.4532      18 -72.4652      19 -72.3564      20 -72.4695
      21 -72.4697      22 -72.4630      23 -72.5176      24 -72.3647      25 -72.3732
      26 -72.4656      27 -72.0181      28 -72.4511      29 -72.4976      30 -72.4108
      31 -72.4513      32 -72.5017      33 -72.0509      34 -72.4011      35 -72.4309
      36 -63.8580      37 -64.0963      38 -64.1359      39 -64.1423      40 -64.1633
      41 -64.1794      42 -64.0833      43 -64.1080      44 -64.1077      45 -68.9144
      46 -63.8946      47 -64.6600      48 -64.2038      49 -64.1499      50 -64.1754
      51 -64.1389      52 -64.0983      53 -64.1179      54 -63.8674      55 -64.0789
      56 -64.1417      57 -64.1398      58 -64.1137      59 -64.1877      60 -64.1227
      61 -64.1028      62 -64.1697      63 -68.9153      64 -64.1305      65 -64.1943
      66 -64.6795      67 -64.1254      68 -64.1841      69 -63.9036      70 -64.0919
      71 -64.1507      72 -64.2016      73 -64.1385      74 -64.1392      75 -64.1775
      76 -64.1456      77 -64.1547      78 -64.1210      79 -64.0275      80 -64.0727
      81 -64.4212      82 -64.2448      83 -64.3171      84 -64.1986      85 -64.1596
      86 -64.1894      87 -63.9736      88 -64.0548      89 -64.0972      90 -64.1921
      91 -64.1072      92 -64.1764      93 -64.1259      94 -64.0860      95 -64.1518
      96 -64.1540      97 -64.0222      98 -64.1382      99 -64.4299     100 -63.9837
     101 -64.1948     102 -64.3175     103 -64.0889     104 -64.1824     105 -64.2522
     106 -64.0560     107 -64.1703
 
 
 
 E-fermi :   2.3965     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3964546508

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4916      1.00000
      2     -58.4802      1.00000
      3     -58.4678      1.00000
      4     -58.4665      1.00000
      5     -58.4614      1.00000
      6     -58.4573      1.00000
      7     -58.4453      1.00000
      8     -58.4439      1.00000
      9     -58.4434      1.00000
     10     -58.4380      1.00000
     11     -58.4360      1.00000
     12     -58.4300      1.00000
     13     -58.4281      1.00000
     14     -58.4147      1.00000
     15     -58.4133      1.00000
     16     -58.4107      1.00000
     17     -58.4087      1.00000
     18     -58.3990      1.00000
     19     -58.3952      1.00000
     20     -58.3943      1.00000
     21     -58.3929      1.00000
     22     -58.3909      1.00000
     23     -58.3660      1.00000
     24     -58.3611      1.00000
     25     -58.3409      1.00000
     26     -58.3329      1.00000
     27     -58.3265      1.00000
     28     -58.1296      1.00000
     29     -58.1201      1.00000
     30     -58.1020      1.00000
     31     -58.0885      1.00000
     32     -58.0684      1.00000
     33     -58.0579      1.00000
     34     -58.0350      1.00000
     35     -58.0226      1.00000
     36     -33.3141      1.00000
     37     -33.2908      1.00000
     38     -33.2790      1.00000
     39     -33.2608      1.00000
     40     -33.2576      1.00000
     41     -33.2556      1.00000
     42     -33.2337      1.00000
     43     -33.2291      1.00000
     44     -33.2102      1.00000
     45     -33.2090      1.00000
     46     -33.2047      1.00000
     47     -33.2038      1.00000
     48     -33.1995      1.00000
     49     -33.1914      1.00000
     50     -33.1843      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1601      1.00000
     54     -33.1497      1.00000
     55     -33.1396      1.00000
     56     -33.1323      1.00000
     57     -33.1226      1.00000
     58     -33.1186      1.00000
     59     -33.1171      1.00000
     60     -33.1130      1.00000
     61     -33.1082      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0907      1.00000
     65     -33.0866      1.00000
     66     -33.0834      1.00000
     67     -33.0727      1.00000
     68     -33.0697      1.00000
     69     -33.0688      1.00000
     70     -33.0650      1.00000
     71     -33.0643      1.00000
     72     -33.0527      1.00000
     73     -33.0509      1.00000
     74     -33.0491      1.00000
     75     -33.0451      1.00000
     76     -33.0393      1.00000
     77     -33.0367      1.00000
     78     -33.0331      1.00000
     79     -33.0291      1.00000
     80     -33.0274      1.00000
     81     -33.0228      1.00000
     82     -33.0227      1.00000
     83     -33.0150      1.00000
     84     -33.0108      1.00000
     85     -33.0070      1.00000
     86     -32.9994      1.00000
     87     -32.9973      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9872      1.00000
     91     -32.9781      1.00000
     92     -32.9709      1.00000
     93     -32.9663      1.00000
     94     -32.9593      1.00000
     95     -32.9576      1.00000
     96     -32.9480      1.00000
     97     -32.9473      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9231      1.00000
    103     -32.9178      1.00000
    104     -32.9150      1.00000
    105     -32.9134      1.00000
    106     -32.9046      1.00000
    107     -32.9034      1.00000
    108     -32.8989      1.00000
    109     -32.8884      1.00000
    110     -32.8871      1.00000
    111     -32.8842      1.00000
    112     -32.8806      1.00000
    113     -32.8781      1.00000
    114     -32.8712      1.00000
    115     -32.8629      1.00000
    116     -32.8583      1.00000
    117     -32.8556      1.00000
    118     -32.8488      1.00000
    119     -32.8436      1.00000
    120     -32.8180      1.00000
    121     -32.7908      1.00000
    122     -32.7723      1.00000
    123     -32.7676      1.00000
    124     -32.7638      1.00000
    125     -32.7180      1.00000
    126     -32.7111      1.00000
    127     -32.7037      1.00000
    128     -32.6927      1.00000
    129     -32.6907      1.00000
    130     -32.6854      1.00000
    131     -32.6768      1.00000
    132     -32.6743      1.00000
    133     -32.6703      1.00000
    134     -32.6613      1.00000
    135     -32.6378      1.00000
    136     -32.6284      1.00000
    137     -32.6150      1.00000
    138     -32.5981      1.00000
    139     -32.5738      1.00000
    140     -32.5601      1.00000
    141     -26.5733      1.00000
    142     -17.1675      1.00000
    143     -16.8089      1.00000
    144     -16.7981      1.00000
    145     -16.7677      1.00000
    146     -16.7020      1.00000
    147     -16.5836      1.00000
    148     -16.5729      1.00000
    149     -16.5220      1.00000
    150     -16.4994      1.00000
    151     -16.4674      1.00000
    152     -16.4270      1.00000
    153     -16.2783      1.00000
    154     -16.2359      1.00000
    155     -16.2201      1.00000
    156     -16.1218      1.00000
    157     -16.0985      1.00000
    158     -16.0509      1.00000
    159     -15.9795      1.00000
    160     -15.9691      1.00000
    161     -15.9614      1.00000
    162     -15.9530      1.00000
    163     -15.9514      1.00000
    164     -15.9451      1.00000
    165     -15.9092      1.00000
    166     -15.9062      1.00000
    167     -15.8974      1.00000
    168     -15.8840      1.00000
    169     -15.8727      1.00000
    170     -15.8646      1.00000
    171     -15.8558      1.00000
    172     -15.8470      1.00000
    173     -15.8410      1.00000
    174     -15.8301      1.00000
    175     -15.8105      1.00000
    176     -15.8053      1.00000
    177     -15.7799      1.00000
    178     -15.7510      1.00000
    179     -15.6971      1.00000
    180     -15.6671      1.00000
    181     -15.6601      1.00000
    182     -15.6475      1.00000
    183     -15.6396      1.00000
    184     -15.6321      1.00000
    185     -15.6279      1.00000
    186     -15.6055      1.00000
    187     -15.5778      1.00000
    188     -15.5619      1.00000
    189     -15.5550      1.00000
    190     -15.5435      1.00000
    191     -15.5309      1.00000
    192     -15.5263      1.00000
    193     -15.5157      1.00000
    194     -15.4983      1.00000
    195     -15.4837      1.00000
    196     -15.4758      1.00000
    197     -15.4655      1.00000
    198     -15.4572      1.00000
    199     -15.4459      1.00000
    200     -15.4371      1.00000
    201     -15.4287      1.00000
    202     -15.4108      1.00000
    203     -15.4002      1.00000
    204     -15.3714      1.00000
    205     -15.3464      1.00000
    206     -15.3324      1.00000
    207     -15.3020      1.00000
    208     -15.1702      1.00000
    209     -15.1051      1.00000
    210     -15.0734      1.00000
    211     -15.0478      1.00000
    212     -13.2839      1.00000
    213      -6.4638      1.00000
    214      -6.0978      1.00000
    215      -4.3049      1.00000
    216      -3.0481      1.00000
    217      -3.0158      1.00000
    218      -3.0137      1.00000
    219      -2.9831      1.00000
    220      -2.9785      1.00000
    221      -2.9675      1.00000
    222      -2.9655      1.00000
    223      -2.9559      1.00000
    224      -2.9225      1.00000
    225      -2.9035      1.00000
    226      -2.9003      1.00000
    227      -2.8867      1.00000
    228      -2.8483      1.00000
    229      -2.8460      1.00000
    230      -2.8406      1.00000
    231      -2.8009      1.00000
    232      -2.7697      1.00000
    233      -2.7470      1.00000
    234      -2.7310      1.00000
    235      -2.6405      1.00000
    236      -2.5135      1.00000
    237      -2.4998      1.00000
    238      -2.4306      1.00000
    239      -2.3739      1.00000
    240      -2.3696      1.00000
    241      -2.3249      1.00000
    242      -2.3182      1.00000
    243      -2.2635      1.00000
    244      -2.1695      1.00000
    245      -2.1476      1.00000
    246      -2.1340      1.00000
    247      -2.0914      1.00000
    248      -1.9839      1.00000
    249      -1.9795      1.00000
    250      -1.9767      1.00000
    251      -1.9332      1.00000
    252      -1.9292      1.00000
    253      -1.9208      1.00000
    254      -1.9115      1.00000
    255      -1.9067      1.00000
    256      -1.9018      1.00000
    257      -1.8873      1.00000
    258      -1.8816      1.00000
    259      -1.8648      1.00000
    260      -1.8570      1.00000
    261      -1.8308      1.00000
    262      -1.8114      1.00000
    263      -1.7812      1.00000
    264      -1.7767      1.00000
    265      -1.7612      1.00000
    266      -1.7425      1.00000
    267      -1.7186      1.00000
    268      -1.7100      1.00000
    269      -1.7015      1.00000
    270      -1.6630      1.00000
    271      -1.6514      1.00000
    272      -1.6401      1.00000
    273      -1.6395      1.00000
    274      -1.6090      1.00000
    275      -1.5947      1.00000
    276      -1.5753      1.00000
    277      -1.5633      1.00000
    278      -1.4595      1.00000
    279      -1.4386      1.00000
    280      -1.4225      1.00000
    281      -1.4122      1.00000
    282      -1.3616      1.00000
    283      -1.3538      1.00000
    284      -1.3195      1.00000
    285      -1.2966      1.00000
    286      -1.2915      1.00000
    287      -1.2622      1.00000
    288      -1.2564      1.00000
    289      -1.2324      1.00000
    290      -1.2243      1.00000
    291      -1.2176      1.00000
    292      -1.2114      1.00000
    293      -1.1838      1.00000
    294      -1.1742      1.00000
    295      -1.1566      1.00000
    296      -1.1482      1.00000
    297      -1.1294      1.00000
    298      -1.1242      1.00000
    299      -1.1089      1.00000
    300      -1.1001      1.00000
    301      -1.0828      1.00000
    302      -1.0783      1.00000
    303      -1.0631      1.00000
    304      -1.0545      1.00000
    305      -1.0375      1.00000
    306      -1.0234      1.00000
    307      -1.0167      1.00000
    308      -0.9939      1.00000
    309      -0.9727      1.00000
    310      -0.9553      1.00000
    311      -0.9520      1.00000
    312      -0.9485      1.00000
    313      -0.9476      1.00000
    314      -0.9123      1.00000
    315      -0.9073      1.00000
    316      -0.8994      1.00000
    317      -0.8397      1.00000
    318      -0.8179      1.00000
    319      -0.7976      1.00000
    320      -0.7556      1.00000
    321      -0.7123      1.00000
    322      -0.7111      1.00000
    323      -0.6320      1.00000
    324      -0.5964      1.00000
    325      -0.5465      1.00000
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    327      -0.4901      1.00000
    328      -0.3442      1.00000
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    330      -0.2350      1.00000
    331      -0.2192      1.00000
    332      -0.2054      1.00000
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    336      -0.1030      1.00000
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    340      -0.0467      1.00000
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    342      -0.0339      1.00000
    343      -0.0259      1.00000
    344      -0.0152      1.00000
    345       0.0600      1.00000
    346       0.0725      1.00000
    347       0.1169      1.00000
    348       0.1390      1.00000
    349       0.1687      1.00000
    350       0.2883      1.00000
    351       0.3345      1.00000
    352       0.3560      1.00000
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    354       0.4015      1.00000
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    358       0.4865      1.00000
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    367       0.6878      1.00000
    368       0.7162      1.00000
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    370       0.7495      1.00000
    371       0.7783      1.00000
    372       0.8010      1.00000
    373       0.8308      1.00000
    374       0.8415      1.00000
    375       0.9290      1.00000
    376       0.9343      1.00000
    377       0.9997      1.00000
    378       1.0333      1.00000
    379       1.0655      1.00000
    380       1.0753      1.00000
    381       1.0879      1.00000
    382       1.1351      1.00000
    383       1.1620      1.00000
    384       1.1839      1.00000
    385       1.1936      1.00000
    386       1.2209      1.00000
    387       1.2456      1.00000
    388       1.2649      1.00000
    389       1.2962      1.00000
    390       1.2979      1.00000
    391       1.3103      1.00000
    392       1.3247      1.00000
    393       1.3645      1.00000
    394       1.3687      1.00000
    395       1.3718      1.00000
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    398       1.4005      1.00000
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    400       1.4245      1.00000
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    402       1.4441      1.00000
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    404       1.4857      1.00000
    405       1.5094      1.00000
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    501       8.0171      0.00000
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    503       8.0567      0.00000
    504       8.1071      0.00000
    505       8.1691      0.00000
    506       8.2444      0.00000
    507       8.2814      0.00000
    508       8.2867      0.00000
    509       8.3010      0.00000
    510       8.3423      0.00000
    511       8.3449      0.00000
    512       8.3791      0.00000
    513       8.3827      0.00000
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    516       8.4285      0.00000
    517       8.4600      0.00000
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    519       8.4837      0.00000
    520       8.5041      0.00000
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    522       8.5949      0.00000
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    524       8.6549      0.00000
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    526       8.7336      0.00000
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    528       8.8460      0.00000
    529       8.8787      0.00000
    530       8.9021      0.00000
    531       8.9496      0.00000
    532       8.9835      0.00000
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    535       9.0555      0.00000
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    537       9.1547      0.00000
    538       9.1913      0.00000
    539       9.1942      0.00000
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    541       9.2338      0.00000
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    544       9.3516      0.00000
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    550       9.7867      0.00000
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    556       9.9183      0.00000
    557       9.9377      0.00000
    558       9.9637      0.00000
    559       9.9832      0.00000
    560      10.0138      0.00000
    561      10.0637      0.00000
    562      10.0680      0.00000
    563      10.0947      0.00000
    564      10.1435      0.00000
    565      10.1603      0.00000
    566      10.1977      0.00000
    567      10.2133      0.00000
    568      10.2274      0.00000
 Fermi energy:         2.3964546508

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4916      1.00000
      2     -58.4802      1.00000
      3     -58.4679      1.00000
      4     -58.4665      1.00000
      5     -58.4612      1.00000
      6     -58.4573      1.00000
      7     -58.4452      1.00000
      8     -58.4439      1.00000
      9     -58.4434      1.00000
     10     -58.4380      1.00000
     11     -58.4359      1.00000
     12     -58.4300      1.00000
     13     -58.4281      1.00000
     14     -58.4147      1.00000
     15     -58.4133      1.00000
     16     -58.4107      1.00000
     17     -58.4087      1.00000
     18     -58.3995      1.00000
     19     -58.3951      1.00000
     20     -58.3941      1.00000
     21     -58.3929      1.00000
     22     -58.3908      1.00000
     23     -58.3660      1.00000
     24     -58.3610      1.00000
     25     -58.3408      1.00000
     26     -58.3330      1.00000
     27     -58.3265      1.00000
     28     -58.1304      1.00000
     29     -58.1194      1.00000
     30     -58.1034      1.00000
     31     -58.0870      1.00000
     32     -58.0697      1.00000
     33     -58.0566      1.00000
     34     -58.0328      1.00000
     35     -58.0249      1.00000
     36     -33.3141      1.00000
     37     -33.2908      1.00000
     38     -33.2790      1.00000
     39     -33.2608      1.00000
     40     -33.2576      1.00000
     41     -33.2556      1.00000
     42     -33.2337      1.00000
     43     -33.2291      1.00000
     44     -33.2103      1.00000
     45     -33.2090      1.00000
     46     -33.2047      1.00000
     47     -33.2038      1.00000
     48     -33.1995      1.00000
     49     -33.1914      1.00000
     50     -33.1843      1.00000
     51     -33.1705      1.00000
     52     -33.1641      1.00000
     53     -33.1601      1.00000
     54     -33.1496      1.00000
     55     -33.1396      1.00000
     56     -33.1323      1.00000
     57     -33.1226      1.00000
     58     -33.1186      1.00000
     59     -33.1171      1.00000
     60     -33.1130      1.00000
     61     -33.1082      1.00000
     62     -33.0988      1.00000
     63     -33.0921      1.00000
     64     -33.0907      1.00000
     65     -33.0865      1.00000
     66     -33.0834      1.00000
     67     -33.0728      1.00000
     68     -33.0697      1.00000
     69     -33.0688      1.00000
     70     -33.0650      1.00000
     71     -33.0643      1.00000
     72     -33.0527      1.00000
     73     -33.0510      1.00000
     74     -33.0491      1.00000
     75     -33.0451      1.00000
     76     -33.0393      1.00000
     77     -33.0367      1.00000
     78     -33.0331      1.00000
     79     -33.0291      1.00000
     80     -33.0274      1.00000
     81     -33.0228      1.00000
     82     -33.0227      1.00000
     83     -33.0150      1.00000
     84     -33.0108      1.00000
     85     -33.0070      1.00000
     86     -32.9994      1.00000
     87     -32.9973      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9871      1.00000
     91     -32.9781      1.00000
     92     -32.9709      1.00000
     93     -32.9663      1.00000
     94     -32.9593      1.00000
     95     -32.9576      1.00000
     96     -32.9480      1.00000
     97     -32.9473      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9231      1.00000
    103     -32.9178      1.00000
    104     -32.9150      1.00000
    105     -32.9134      1.00000
    106     -32.9048      1.00000
    107     -32.9033      1.00000
    108     -32.8989      1.00000
    109     -32.8885      1.00000
    110     -32.8872      1.00000
    111     -32.8843      1.00000
    112     -32.8804      1.00000
    113     -32.8781      1.00000
    114     -32.8719      1.00000
    115     -32.8623      1.00000
    116     -32.8582      1.00000
    117     -32.8556      1.00000
    118     -32.8488      1.00000
    119     -32.8436      1.00000
    120     -32.8180      1.00000
    121     -32.7913      1.00000
    122     -32.7723      1.00000
    123     -32.7673      1.00000
    124     -32.7637      1.00000
    125     -32.7177      1.00000
    126     -32.7115      1.00000
    127     -32.7044      1.00000
    128     -32.6929      1.00000
    129     -32.6901      1.00000
    130     -32.6857      1.00000
    131     -32.6767      1.00000
    132     -32.6743      1.00000
    133     -32.6700      1.00000
    134     -32.6612      1.00000
    135     -32.6366      1.00000
    136     -32.6296      1.00000
    137     -32.6145      1.00000
    138     -32.5987      1.00000
    139     -32.5729      1.00000
    140     -32.5611      1.00000
    141     -26.5729      1.00000
    142     -17.1675      1.00000
    143     -16.8089      1.00000
    144     -16.7981      1.00000
    145     -16.7678      1.00000
    146     -16.7020      1.00000
    147     -16.5835      1.00000
    148     -16.5729      1.00000
    149     -16.5221      1.00000
    150     -16.4994      1.00000
    151     -16.4676      1.00000
    152     -16.4267      1.00000
    153     -16.2783      1.00000
    154     -16.2359      1.00000
    155     -16.2201      1.00000
    156     -16.1218      1.00000
    157     -16.0985      1.00000
    158     -16.0509      1.00000
    159     -15.9793      1.00000
    160     -15.9692      1.00000
    161     -15.9614      1.00000
    162     -15.9526      1.00000
    163     -15.9517      1.00000
    164     -15.9451      1.00000
    165     -15.9092      1.00000
    166     -15.9061      1.00000
    167     -15.8974      1.00000
    168     -15.8839      1.00000
    169     -15.8727      1.00000
    170     -15.8648      1.00000
    171     -15.8559      1.00000
    172     -15.8471      1.00000
    173     -15.8409      1.00000
    174     -15.8302      1.00000
    175     -15.8107      1.00000
    176     -15.8049      1.00000
    177     -15.7798      1.00000
    178     -15.7510      1.00000
    179     -15.6973      1.00000
    180     -15.6671      1.00000
    181     -15.6600      1.00000
    182     -15.6473      1.00000
    183     -15.6397      1.00000
    184     -15.6319      1.00000
    185     -15.6281      1.00000
    186     -15.6055      1.00000
    187     -15.5778      1.00000
    188     -15.5615      1.00000
    189     -15.5549      1.00000
    190     -15.5439      1.00000
    191     -15.5308      1.00000
    192     -15.5265      1.00000
    193     -15.5156      1.00000
    194     -15.4981      1.00000
    195     -15.4836      1.00000
    196     -15.4757      1.00000
    197     -15.4654      1.00000
    198     -15.4571      1.00000
    199     -15.4458      1.00000
    200     -15.4371      1.00000
    201     -15.4287      1.00000
    202     -15.4112      1.00000
    203     -15.4003      1.00000
    204     -15.3714      1.00000
    205     -15.3463      1.00000
    206     -15.3325      1.00000
    207     -15.3020      1.00000
    208     -15.1714      1.00000
    209     -15.1071      1.00000
    210     -15.0737      1.00000
    211     -15.0448      1.00000
    212     -13.2833      1.00000
    213      -6.4708      1.00000
    214      -6.0990      1.00000
    215      -4.2939      1.00000
    216      -3.0482      1.00000
    217      -3.0158      1.00000
    218      -3.0138      1.00000
    219      -2.9833      1.00000
    220      -2.9785      1.00000
    221      -2.9673      1.00000
    222      -2.9657      1.00000
    223      -2.9558      1.00000
    224      -2.9226      1.00000
    225      -2.9035      1.00000
    226      -2.9003      1.00000
    227      -2.8867      1.00000
    228      -2.8485      1.00000
    229      -2.8458      1.00000
    230      -2.8405      1.00000
    231      -2.8009      1.00000
    232      -2.7697      1.00000
    233      -2.7473      1.00000
    234      -2.7308      1.00000
    235      -2.6405      1.00000
    236      -2.5143      1.00000
    237      -2.4992      1.00000
    238      -2.4307      1.00000
    239      -2.3740      1.00000
    240      -2.3693      1.00000
    241      -2.3246      1.00000
    242      -2.3184      1.00000
    243      -2.2631      1.00000
    244      -2.1699      1.00000
    245      -2.1477      1.00000
    246      -2.1332      1.00000
    247      -2.0918      1.00000
    248      -1.9836      1.00000
    249      -1.9786      1.00000
    250      -1.9774      1.00000
    251      -1.9331      1.00000
    252      -1.9290      1.00000
    253      -1.9210      1.00000
    254      -1.9113      1.00000
    255      -1.9060      1.00000
    256      -1.9019      1.00000
    257      -1.8874      1.00000
    258      -1.8816      1.00000
    259      -1.8648      1.00000
    260      -1.8570      1.00000
    261      -1.8308      1.00000
    262      -1.8112      1.00000
    263      -1.7815      1.00000
    264      -1.7763      1.00000
    265      -1.7612      1.00000
    266      -1.7423      1.00000
    267      -1.7186      1.00000
    268      -1.7100      1.00000
    269      -1.7017      1.00000
    270      -1.6634      1.00000
    271      -1.6512      1.00000
    272      -1.6406      1.00000
    273      -1.6383      1.00000
    274      -1.6091      1.00000
    275      -1.5946      1.00000
    276      -1.5752      1.00000
    277      -1.5639      1.00000
    278      -1.4600      1.00000
    279      -1.4381      1.00000
    280      -1.4230      1.00000
    281      -1.4119      1.00000
    282      -1.3613      1.00000
    283      -1.3542      1.00000
    284      -1.3195      1.00000
    285      -1.2965      1.00000
    286      -1.2914      1.00000
    287      -1.2621      1.00000
    288      -1.2565      1.00000
    289      -1.2321      1.00000
    290      -1.2248      1.00000
    291      -1.2172      1.00000
    292      -1.2117      1.00000
    293      -1.1838      1.00000
    294      -1.1742      1.00000
    295      -1.1565      1.00000
    296      -1.1485      1.00000
    297      -1.1288      1.00000
    298      -1.1250      1.00000
    299      -1.1086      1.00000
    300      -1.1005      1.00000
    301      -1.0834      1.00000
    302      -1.0777      1.00000
    303      -1.0624      1.00000
    304      -1.0549      1.00000
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    306      -1.0208      1.00000
    307      -1.0194      1.00000
    308      -0.9940      1.00000
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    315      -0.9082      1.00000
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    317      -0.8397      1.00000
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    320      -0.7553      1.00000
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    336      -0.1023      1.00000
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    531       8.9494      0.00000
    532       8.9833      0.00000
    533       9.0097      0.00000
    534       9.0277      0.00000
    535       9.0555      0.00000
    536       9.1123      0.00000
    537       9.1542      0.00000
    538       9.1911      0.00000
    539       9.1946      0.00000
    540       9.2210      0.00000
    541       9.2330      0.00000
    542       9.2638      0.00000
    543       9.2746      0.00000
    544       9.3517      0.00000
    545       9.3631      0.00000
    546       9.4981      0.00000
    547       9.5314      0.00000
    548       9.6902      0.00000
    549       9.7124      0.00000
    550       9.7855      0.00000
    551       9.8212      0.00000
    552       9.8248      0.00000
    553       9.8521      0.00000
    554       9.8884      0.00000
    555       9.9010      0.00000
    556       9.9193      0.00000
    557       9.9373      0.00000
    558       9.9636      0.00000
    559       9.9838      0.00000
    560      10.0137      0.00000
    561      10.0636      0.00000
    562      10.0680      0.00000
    563      10.0949      0.00000
    564      10.1438      0.00000
    565      10.1596      0.00000
    566      10.1975      0.00000
    567      10.2135      0.00000
    568      10.2281      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.133   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.045   0.518  -0.294   0.009  -0.312   0.029  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.055  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.013  -0.035  -0.007   0.007
 -0.003  -0.045   0.005   0.002   0.020   0.030   0.010   0.046   3.164  -0.069   0.078   0.586   0.179  -1.889   0.041  -0.054
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.069   4.296  -0.606  -0.049  -1.334   0.041  -2.673   0.378
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.055  -0.010   0.078  -0.606   8.542   0.053   0.518  -0.054   0.374  -5.563
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.049   0.053   3.260   0.058  -0.374   0.030  -0.037
 -0.032  -0.312   0.094   0.062  -0.003   0.453   0.301  -0.013   0.179  -1.334   0.518   0.058  10.450  -0.123   0.868  -0.358
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.041  -0.054  -0.374  -0.123   1.133  -0.026   0.038
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.041  -2.673   0.374   0.030   0.868  -0.026   1.690  -0.246
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.054   0.378  -5.563  -0.037  -0.358   0.038  -0.246   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.030  -0.037  -2.071  -0.038   0.243  -0.018   0.026
  0.027   0.197  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.123   0.865  -0.360  -0.038  -6.927   0.085  -0.581   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.793  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.166
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.675  10.225
   11        2.230   6.302   1.672  10.204
   12        2.230   6.320   1.627  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.352
   28        2.229   6.316   1.624  10.170
   29        2.230   6.320   1.626  10.176
   30        2.231   6.302   1.679  10.212
   31        2.230   6.320   1.619  10.169
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.548   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.294  57.820 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1227: real time    0.1247
    FORLOC:  cpu time    0.0333: real time    0.0337
    FORHF :  cpu time  116.4610: real time  120.3585
    FORNL :  cpu time    0.8801: real time    0.8997
    STRESS:  cpu time    2.5164: real time    2.6250
    FORCOR:  cpu time    0.3450: real time    0.3452
    FORHAR:  cpu time    0.0454: real time    0.0454
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.48979-21474.78548-14975.15968   210.30250   314.72436   304.60116
  Hartree  7278.85102  7282.14737 11515.20680    88.42064   195.21104   190.01748
  E(xc)   -3311.04107 -3311.04278 -3309.94590     0.37498     0.23337     0.22077
  Local     -84.61401   -90.17280-10769.35608  -275.34393  -501.79300  -486.83323
  n-local -1039.57233 -1039.46464 -1036.36474    -2.50793    -2.48917    -2.47884
  augment  2306.36251  2306.32899  2302.06967    -1.31869     0.29675     0.30237
  Kinetic 15836.49957 15836.34541 15789.36459   -19.30533    -4.03240    -3.68885
  Fock    -2681.59561 -2681.44593 -2681.26794    -0.65223    -1.06043    -1.04374
  -------------------------------------------------------------------------------------
  Total      -2.35650    -2.84663     3.78995    -0.02999     1.09052     1.09714
  in kB      -3.07497    -3.71453     4.94547    -0.03913     1.42301     1.43164
  external pressure =       -0.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.395E+01   0.114E+02 -.894E+02 0.422E+01   0.898E-01 -.267E+01 -.545E+00   0.242E-02 -.554E-03 0.125E-02
   0.145E+02 -.193E+03 0.168E+02   -.147E+02 0.190E+03 -.182E+02   -.586E-01 -.208E+01 -.157E+01   0.259E-02 -.178E-03 0.415E-03
   0.192E+03 -.162E+02 -.181E+02   -.189E+03 0.164E+02 0.196E+02   0.203E+01 0.368E-01 0.154E+01   0.108E-02 -.383E-02 -.240E-02
   0.317E+02 0.532E+02 0.195E+01   -.318E+02 -.532E+02 -.193E+01   0.564E-01 -.219E-01 0.981E-01   0.144E-02 0.410E-03 -.243E-02
   0.450E+02 -.447E+02 0.665E+00   -.448E+02 0.444E+02 -.679E+00   0.330E+00 -.291E+00 0.380E-01   -.105E-02 0.110E-02 0.125E-02
   -.897E+02 0.996E+01 0.200E+01   0.905E+02 -.997E+01 -.241E+01   0.259E+01 -.398E-01 0.486E+00   -.663E-03 -.141E-02 -.289E-02
   -.181E+02 0.154E+02 0.109E+01   0.184E+02 -.157E+02 -.107E+01   0.292E+00 -.290E+00 0.387E-01   -.439E-02 -.189E-02 0.836E-03
   -.530E+02 -.298E+02 -.104E+01   0.530E+02 0.299E+02 0.979E+00   0.396E-01 0.207E-01 -.498E-01   0.246E-03 -.435E-02 0.244E-03
   0.145E+02 0.998E+01 -.294E+03   -.149E+02 -.922E+01 0.292E+03   -.365E+00 0.151E+01 -.157E+01   0.336E-02 0.256E-02 0.237E-02
   -.190E+01 0.782E+02 -.148E+03   0.176E+01 -.802E+02 0.150E+03   -.103E+00 -.170E+01 0.118E+01   0.440E-02 -.407E-02 0.502E-02
   -.836E+00 -.104E+03 -.412E+02   0.567E+00 0.101E+03 0.401E+02   -.220E+00 -.232E+01 -.136E+00   0.300E-03 -.240E-02 0.111E-02
   0.462E+02 -.307E+02 -.445E+02   -.462E+02 0.307E+02 0.447E+02   -.151E+00 0.872E-02 0.139E+00   0.233E-02 -.320E-02 0.156E-03
   0.438E+02 0.294E+02 -.618E+02   -.440E+02 -.294E+02 0.616E+02   -.889E-02 -.161E+00 -.334E+00   0.352E-03 -.385E-02 0.394E-02
   0.234E+02 0.493E+01 -.181E+02   -.233E+02 -.494E+01 0.181E+02   -.105E-02 -.925E-01 -.239E-01   -.100E-01 -.113E-02 0.214E-02
   -.477E+02 -.212E+02 -.292E+02   0.476E+02 0.212E+02 0.297E+02   -.172E-01 -.728E-02 0.357E+00   0.135E-02 -.307E-02 0.375E-03
   -.209E+02 0.216E+02 -.321E+02   0.211E+02 -.217E+02 0.320E+02   0.128E+00 -.124E+00 -.111E+00   0.722E-02 -.972E-03 -.803E-03
   -.253E+02 0.134E+00 -.110E+02   0.253E+02 -.102E+00 0.111E+02   -.110E+00 -.112E+00 0.113E+00   -.912E-02 0.489E-04 0.532E-03
   0.298E+02 -.308E+02 -.380E+00   -.290E+02 0.300E+02 0.386E+00   0.597E+00 -.612E+00 -.520E-01   0.643E-03 0.749E-02 -.158E-02
   -.976E+00 0.197E+02 0.563E+01   0.429E+00 -.188E+02 -.522E+01   -.940E+00 0.599E+00 0.285E+00   -.594E-03 0.311E-02 0.723E-03
   0.242E+02 -.475E+01 -.516E+01   -.242E+02 0.470E+01 0.514E+01   0.976E-01 -.118E+00 0.852E-01   -.191E-02 0.255E-02 -.636E-02
   0.644E+01 -.235E+02 0.393E+01   -.641E+01 0.235E+02 -.388E+01   0.132E+00 -.605E-01 -.168E+00   -.876E-03 -.117E-02 0.915E-03
   0.258E+01 0.227E+02 0.179E+02   -.269E+01 -.224E+02 -.177E+02   -.148E+00 0.176E+00 0.171E+00   -.216E-02 -.844E-03 0.459E-02
   0.203E+01 0.139E+00 0.165E+00   -.192E+01 -.263E+00 -.147E+00   0.113E+00 -.216E-01 0.105E-01   -.354E-02 -.497E-04 0.461E-03
   -.185E+02 -.916E+00 -.521E+01   0.176E+02 0.150E+01 0.480E+01   -.644E+00 0.803E+00 -.261E+00   0.361E-02 -.549E-03 -.169E-02
   -.243E+01 0.329E+01 -.711E-01   0.264E+01 -.353E+01 0.719E-01   0.156E+00 -.213E+00 0.451E-03   0.533E-02 0.650E-03 -.220E-02
   -.226E+02 -.176E+01 -.179E+02   0.224E+02 0.183E+01 0.177E+02   -.168E+00 0.531E-01 -.161E+00   -.253E-02 0.337E-03 0.173E-02
   -.110E+02 -.151E+02 0.294E+03   0.102E+02 0.156E+02 -.291E+03   -.147E+01 0.314E+00 0.147E+01   0.203E-02 -.128E-02 -.336E-02
   0.203E+02 0.490E+02 0.313E+02   -.203E+02 -.489E+02 -.317E+02   0.352E-01 0.194E-01 -.352E+00   -.104E-02 0.135E-02 -.255E-02
   0.293E+02 -.464E+02 0.451E+02   -.293E+02 0.464E+02 -.454E+02   -.362E-01 0.845E-01 -.138E+00   -.265E-02 0.514E-02 0.733E-03
   0.109E+03 0.487E+00 0.404E+02   -.106E+03 -.242E+00 -.394E+02   0.245E+01 0.222E+00 0.836E-01   -.503E-03 -.789E-03 -.534E-03
   -.207E+00 0.252E+02 0.974E+01   0.213E+00 -.252E+02 -.975E+01   0.132E+00 0.464E-01 -.143E+00   -.633E-02 -.318E-03 0.112E-02
   -.509E+01 -.244E+02 0.176E+02   0.510E+01 0.243E+02 -.175E+02   0.426E-01 -.110E+00 -.162E-02   -.448E-02 0.300E-02 -.920E-03
   -.824E+02 0.206E+01 0.147E+03   0.844E+02 -.190E+01 -.148E+03   0.166E+01 0.870E-01 -.125E+01   0.183E-02 0.320E-02 -.631E-02
   -.214E+02 0.207E+02 0.320E+02   0.216E+02 -.209E+02 -.319E+02   0.265E+00 -.182E+00 0.743E-01   -.582E-03 0.907E-03 -.223E-02
   -.301E+02 -.390E+02 0.626E+02   0.302E+02 0.392E+02 -.623E+02   0.133E+00 0.117E+00 0.397E+00   -.458E-02 0.382E-02 -.444E-03
   0.898E+01 0.948E+01 -.134E+03   -.926E+01 -.866E+01 0.138E+03   0.238E+00 -.735E+00 -.356E+01   0.160E-02 -.213E-02 0.662E-02
   0.906E+00 0.924E+02 0.772E+02   -.984E+00 -.101E+03 -.843E+02   0.626E-01 0.790E+01 0.622E+01   -.214E-03 -.735E-03 -.166E-02
   0.898E+01 -.376E+02 0.675E+02   -.897E+01 0.353E+02 -.757E+02   -.122E-01 0.204E+01 0.719E+01   0.326E-02 0.330E-02 0.741E-03
   0.508E+02 -.423E+01 0.631E+02   -.519E+02 0.420E+01 -.706E+02   0.100E+01 0.322E-01 0.657E+01   0.106E-03 -.312E-03 0.191E-02
   0.111E+02 0.184E+02 0.861E+02   -.108E+02 -.190E+02 -.933E+02   -.287E+00 0.531E+00 0.628E+01   -.496E-02 -.167E-02 0.178E-02
   0.784E+01 -.965E+01 0.881E+02   -.693E+01 0.944E+01 -.955E+02   -.797E+00 0.181E+00 0.643E+01   -.192E-02 -.637E-03 -.131E-02
   -.318E+02 0.431E+01 0.729E+02   0.319E+02 -.435E+01 -.798E+02   -.359E-01 0.325E-01 0.608E+01   0.475E-04 -.143E-02 0.483E-03
   -.111E+02 0.140E+02 0.939E+02   0.112E+02 -.146E+02 -.101E+03   -.347E-01 0.554E+00 0.643E+01   -.317E-02 -.317E-02 -.505E-03
   -.151E+02 -.118E+02 0.926E+02   0.147E+02 0.117E+02 -.100E+03   0.390E+00 0.126E+00 0.663E+01   -.522E-02 -.486E-03 -.990E-03
   0.181E+03 0.794E+02 -.743E+01   -.222E+03 -.116E+03 0.271E+01   0.351E+02 0.318E+02 0.410E+01   -.275E-02 -.588E-03 0.504E-02
   -.264E+02 0.276E+03 -.178E+03   0.272E+02 -.294E+03 0.190E+03   -.683E+00 0.165E+02 -.110E+02   0.254E-02 -.352E-02 0.554E-03
   -.102E+01 0.550E+02 -.743E+02   0.115E+01 -.648E+02 0.794E+02   -.109E+00 0.853E+01 -.444E+01   0.275E-02 0.154E-02 -.623E-03
   0.635E+02 -.302E+02 -.122E+03   -.660E+02 0.294E+02 0.129E+03   0.218E+01 0.632E+00 -.687E+01   -.820E-03 -.887E-03 -.224E-03
   0.841E+02 0.383E+02 -.121E+03   -.872E+02 -.378E+02 0.128E+03   0.271E+01 -.457E+00 -.620E+01   0.295E-02 -.757E-03 0.279E-02
   0.187E+02 0.853E+01 -.100E+03   -.194E+02 -.937E+01 0.108E+03   0.623E+00 0.735E+00 -.644E+01   -.237E-02 -.406E-03 -.590E-04
   -.336E+02 -.238E+02 -.108E+03   0.325E+02 0.244E+02 0.116E+03   0.102E+01 -.500E+00 -.674E+01   0.204E-02 -.983E-03 -.484E-03
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.934E+00 0.597E+00 -.598E+01   0.107E-02 -.172E-02 -.194E-02
   -.157E+02 0.355E+01 -.106E+03   0.158E+02 -.422E+01 0.113E+03   -.125E+00 0.585E+00 -.673E+01   -.286E-02 0.150E-02 -.107E-02
   -.970E+01 -.935E+01 0.137E+03   0.880E+01 0.965E+01 -.141E+03   0.765E+00 -.261E+00 0.388E+01   0.348E-02 0.151E-02 -.155E-02
   -.614E+01 0.318E+02 -.707E+02   0.639E+01 -.319E+02 0.775E+02   -.217E+00 0.323E-01 -.590E+01   0.189E-02 0.825E-03 -.232E-02
   0.437E+01 -.492E+02 -.628E+02   -.441E+01 0.503E+02 0.702E+02   0.445E-01 -.912E+00 -.647E+01   0.429E-03 0.383E-03 -.209E-02
   0.354E+02 -.907E+01 -.670E+02   -.328E+02 0.904E+01 0.752E+02   -.231E+01 0.327E-01 -.717E+01   -.698E-03 0.201E-02 0.188E-03
   0.116E+02 0.161E+02 -.927E+02   -.114E+02 -.157E+02 0.100E+03   -.210E+00 -.342E+00 -.667E+01   0.142E-03 0.212E-02 0.125E-02
   0.114E+02 -.840E+01 -.890E+02   -.113E+02 0.752E+01 0.965E+02   -.609E-01 0.770E+00 -.650E+01   0.165E-02 0.204E-02 -.490E-03
   -.943E+02 -.110E+01 -.755E+02   0.104E+03 0.120E+01 0.824E+02   -.814E+01 -.832E-01 -.608E+01   0.349E-02 0.120E-03 -.159E-02
   -.165E+02 0.120E+02 -.955E+02   0.174E+02 -.121E+02 0.103E+03   -.787E+00 0.134E+00 -.661E+01   0.165E-02 0.307E-02 -.612E-03
   -.175E+02 -.106E+02 -.865E+02   0.180E+02 0.103E+02 0.937E+02   -.446E+00 0.255E+00 -.633E+01   -.647E-03 0.381E-02 -.209E-02
   -.831E+02 -.183E+03 0.139E+01   0.120E+03 0.223E+03 0.348E+01   -.321E+02 -.351E+02 -.422E+01   0.397E-02 -.982E-03 0.535E-02
   0.226E+02 0.342E+02 0.108E+03   -.230E+02 -.331E+02 -.115E+03   0.385E+00 -.101E+01 0.667E+01   -.744E-04 -.237E-02 0.204E-02
   0.295E+02 -.641E+02 0.121E+03   -.287E+02 0.667E+02 -.129E+03   -.654E+00 -.222E+01 0.686E+01   0.315E-03 0.183E-02 0.216E-03
   -.509E+02 0.141E+01 0.733E+02   0.604E+02 -.161E+01 -.783E+02   -.828E+01 0.182E+00 0.437E+01   0.778E-04 -.283E-02 -.289E-03
   -.432E+01 0.139E+02 0.106E+03   0.512E+01 -.140E+02 -.114E+03   -.688E+00 0.831E-02 0.678E+01   -.130E-02 -.194E-03 -.110E-02
   -.908E+01 -.183E+02 0.101E+03   0.100E+02 0.190E+02 -.109E+03   -.808E+00 -.611E+00 0.652E+01   -.283E-02 -.617E-03 -.187E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.732E+00 0.110E+02   0.333E-02 0.172E-03 0.836E-03
   -.287E+02 0.189E+02 0.103E+03   0.295E+02 -.179E+02 -.110E+03   -.688E+00 -.866E+00 0.605E+01   0.201E-02 0.167E-02 -.301E-03
   -.384E+02 -.851E+02 0.120E+03   0.379E+02 0.883E+02 -.127E+03   0.396E+00 -.284E+01 0.613E+01   0.161E-02 -.470E-02 -.270E-02
   0.243E+01 -.477E+02 0.171E+03   -.162E+01 0.493E+02 -.181E+03   -.707E+00 -.141E+01 0.842E+01   0.345E-02 -.740E-03 -.212E-02
   -.135E+02 0.337E+02 0.162E+03   0.153E+02 -.334E+02 -.170E+03   -.154E+01 -.308E+00 0.667E+01   0.286E-02 -.125E-03 -.353E-02
   0.119E+02 -.788E-01 0.104E+03   -.121E+02 0.500E+00 -.110E+03   0.151E+00 -.360E+00 0.536E+01   -.146E-02 -.826E-03 0.236E-02
   0.336E+02 -.224E+02 0.125E+03   -.358E+02 0.225E+02 -.133E+03   0.197E+01 -.692E-01 0.705E+01   0.122E-02 0.175E-02 -.325E-02
   0.377E+02 0.149E+02 0.106E+03   -.402E+02 -.143E+02 -.113E+03   0.218E+01 -.521E+00 0.568E+01   0.109E-02 -.594E-03 -.140E-02
   -.104E+01 0.273E+01 0.102E+03   0.841E+00 -.282E+01 -.109E+03   0.178E+00 0.821E-01 0.605E+01   -.342E-02 0.770E-03 -.648E-03
   -.177E+02 -.323E+02 0.157E+03   0.169E+02 0.335E+02 -.166E+03   0.738E+00 -.102E+01 0.757E+01   0.366E-02 -.623E-03 0.539E-03
   -.434E+00 0.308E+02 0.128E+03   -.146E+01 -.314E+02 -.135E+03   0.166E+01 0.550E+00 0.555E+01   0.305E-02 -.105E-03 -.215E-03
   -.862E+01 0.631E+00 0.114E+03   0.855E+01 -.604E+00 -.122E+03   0.644E-01 -.218E-01 0.677E+01   -.895E-03 0.281E-02 0.308E-03
   -.196E+02 -.807E+01 -.133E+03   0.211E+02 0.861E+01 0.148E+03   -.125E+01 -.463E+00 -.128E+02   0.154E-02 -.324E-02 -.548E-03
   0.595E+01 0.650E+01 -.743E+02   -.580E+01 -.590E+01 0.791E+02   -.135E+00 -.511E+00 -.424E+01   -.195E-02 -.229E-03 -.125E-03
   0.119E+02 0.499E+01 -.881E+02   -.119E+02 -.622E+01 0.943E+02   0.116E-01 0.107E+01 -.542E+01   0.258E-03 -.891E-03 -.133E-02
   0.222E+02 -.725E+01 -.916E+02   -.231E+02 0.751E+01 0.997E+02   0.797E+00 -.222E+00 -.710E+01   0.724E-03 0.805E-03 0.806E-03
   -.513E+01 0.741E+01 -.915E+02   0.566E+01 -.719E+01 0.981E+02   -.456E+00 -.184E+00 -.583E+01   -.580E-02 0.205E-02 -.124E-03
   -.474E+01 -.289E+01 -.992E+02   0.509E+01 0.278E+01 0.107E+03   -.302E+00 0.979E-01 -.653E+01   -.239E-02 0.202E-02 -.738E-04
   0.159E+01 -.147E+02 -.639E+02   -.184E+01 0.161E+02 0.688E+02   0.224E+00 -.122E+01 -.422E+01   0.884E-03 -.310E-03 -.301E-02
   -.452E+01 0.103E+02 -.103E+03   0.448E+01 -.107E+02 0.111E+03   0.406E-01 0.391E+00 -.660E+01   0.224E-02 0.743E-03 0.352E-02
   -.693E+01 -.154E+02 -.116E+03   0.680E+01 0.169E+02 0.125E+03   0.105E+00 -.125E+01 -.781E+01   0.167E-03 0.299E-02 -.113E-03
   0.474E+02 -.326E+01 -.170E+03   -.491E+02 0.247E+01 0.180E+03   0.149E+01 0.688E+00 -.834E+01   -.311E-03 0.101E-02 -.133E-02
   0.304E+02 0.164E+02 -.158E+03   -.315E+02 -.154E+02 0.167E+03   0.939E+00 -.802E+00 -.766E+01   0.197E-02 -.267E-02 0.235E-02
   0.230E+02 -.324E+02 -.124E+03   -.232E+02 0.346E+02 0.132E+03   0.214E+00 -.195E+01 -.698E+01   -.326E-02 -.107E-02 0.531E-03
   0.901E+00 -.128E+02 -.103E+03   -.143E+01 0.131E+02 0.109E+03   0.465E+00 -.218E+00 -.529E+01   -.561E-03 -.198E-02 -.530E-03
   -.112E+01 0.877E+01 -.112E+03   0.116E+01 -.871E+01 0.120E+03   -.220E-01 -.455E-01 -.667E+01   -.287E-02 -.917E-04 -.203E-02
   -.632E+00 0.430E+00 -.103E+03   0.520E+00 -.175E+00 0.110E+03   0.961E-01 -.223E+00 -.610E+01   -.370E-02 -.143E-02 0.485E-02
   -.323E+02 0.126E+02 -.162E+03   0.318E+02 -.144E+02 0.170E+03   0.368E+00 0.151E+01 -.669E+01   0.335E-02 -.981E-03 0.203E-02
   -.307E+02 -.920E+00 -.128E+03   0.313E+02 0.284E+01 0.135E+03   -.529E+00 -.168E+01 -.555E+01   0.188E-02 -.210E-02 0.219E-02
   -.135E+02 -.359E+02 -.106E+03   0.128E+02 0.383E+02 0.112E+03   0.576E+00 -.210E+01 -.564E+01   -.164E-02 -.137E-02 -.501E-04
   0.747E+01 0.201E+02 0.135E+03   -.803E+01 -.216E+02 -.150E+03   0.487E+00 0.134E+01 0.128E+02   0.174E-02 0.510E-02 -.233E-02
   0.164E+02 -.297E+01 0.647E+02   -.180E+02 0.332E+01 -.696E+02   0.144E+01 -.300E+00 0.426E+01   0.481E-02 -.733E-03 0.213E-02
   0.623E+01 -.198E+02 0.920E+02   -.639E+01 0.206E+02 -.100E+03   0.137E+00 -.670E+00 0.708E+01   0.147E-02 0.274E-02 -.846E-03
   -.470E+01 -.113E+02 0.882E+02   0.591E+01 0.112E+02 -.943E+02   -.106E+01 0.782E-01 0.537E+01   0.130E-02 0.326E-02 0.346E-03
   0.193E+02 0.707E+01 0.116E+03   -.212E+02 -.691E+01 -.125E+03   0.159E+01 -.138E+00 0.776E+01   0.428E-03 0.213E-04 0.660E-04
   0.996E+00 0.602E+01 0.991E+02   -.676E+00 -.645E+01 -.107E+03   -.270E+00 0.384E+00 0.654E+01   -.304E-02 0.228E-02 -.371E-03
   -.533E+01 -.589E+01 0.729E+02   0.462E+01 0.574E+01 -.777E+02   0.624E+00 0.137E+00 0.415E+01   -.620E-03 -.480E-03 -.103E-02
   -.869E+01 0.621E+01 0.103E+03   0.891E+01 -.633E+01 -.111E+03   -.185E+00 0.103E+00 0.661E+01   -.183E-02 0.137E-02 0.142E-02
   -.851E+01 0.501E+01 0.909E+02   0.841E+01 -.548E+01 -.975E+02   0.864E-01 0.409E+00 0.579E+01   -.407E-02 0.198E-02 -.374E-03
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.276E+02 -.724E+00   0.201E-12 0.201E-12 -.298E-12   -.108E+02 0.110E+02 0.154E+00   -.567E-02 0.564E-02 -.312E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02281      5.49240      2.37736         0.001683      0.003453     -0.001286
      0.01293      9.19713      2.42672         0.007959      0.027011     -0.006249
      4.03588      1.89566      2.34731        -0.006186      0.012858     -0.005637
      3.79035      5.65502      2.39316        -0.003011     -0.000735      0.003159
      3.80011      9.43276      2.39002        -0.011911     -0.004662     -0.004884
      7.73381      1.89362      2.39653        -0.009222     -0.008867     -0.007043
      7.58463      5.65042      2.39097         0.010990      0.008251      0.010466
      7.57818      9.44585      2.38674         0.009361     -0.008147     -0.016255
     11.27765      0.04052      9.31469         0.014062      0.003033      0.013445
     11.29621      3.59717      0.06817         0.009628      0.014738     -0.012560
     -0.01273      7.46596     -0.01265        -0.000148     -0.013295     -0.011210
      3.77735     -0.00079     -0.00621        -0.008817     -0.000954     -0.021289
      3.76862      3.77597      9.55982        -0.000301      0.006669      0.001658
      3.78733      7.55108      0.00379        -0.015681     -0.004467     -0.002275
      7.53159      0.00728      0.00274        -0.002552     -0.016583     -0.009255
      7.56020      3.77251     -0.00999         0.004870     -0.002131     -0.015875
      7.55295      7.55120      0.00931        -0.007582      0.010241      0.005700
      1.95909     11.26563      7.17747         0.004860     -0.003531      0.012815
      1.83454      3.87829      7.25386         0.009412     -0.005296     -0.002070
      1.89955      7.56404      7.21194        -0.004151      0.010916      0.001798
      5.66000      0.00921      7.14223        -0.004090      0.001048      0.005099
      5.64948      3.79978      7.18941         0.000076      0.015026      0.009119
      5.67771      7.55468      7.17851        -0.000439     -0.015697      0.002743
      9.34379      0.06212      7.10366         0.008970      0.008402      0.005582
      9.43929      3.77971      7.17735        -0.016656      0.002417      0.010252
      9.42907      7.56939      7.16514         0.009400     -0.003422      0.000429
      1.86903      1.94511      5.03944         0.003535      0.012054     -0.004421
      1.90733      5.69232      4.77694         0.000054     -0.023955     -0.011003
      1.90753      9.44586      4.78354         0.000907      0.000282     -0.000606
      5.77432      1.91846      4.79099         0.001649      0.005563      0.012087
      5.68406      5.67355      4.76808        -0.000662     -0.001299      0.019930
      5.67865      9.43732      4.77268        -0.004137     -0.006714      0.003113
      9.63709      1.92615      4.70550         0.001371      0.003380      0.018372
      9.46898      5.66135      4.78616         0.002180      0.008120      0.006166
      9.45482      9.45942      4.79797         0.006985     -0.022674      0.007319
     11.28977      1.79859      0.10089        -0.004636     -0.015914      0.003271
     -0.00771      5.70863      0.35958        -0.005565      0.007941     -0.000075
     -0.00909      9.65326      0.64234         0.001165     -0.001498      0.003545
      3.79234      1.88896      0.36720        -0.000664      0.001909      0.005816
      3.79065      5.67329      0.41707        -0.009250      0.003752     -0.001005
      3.82329      9.44285      0.41696        -0.003878     -0.005457      0.008215
      7.59835      1.89109      0.40495         0.002661     -0.002587      0.006008
      7.56469      5.67381      0.41021         0.000418      0.002235      0.008443
      7.53031      9.44307      0.41135         0.000406     -0.002739      0.000273
      0.51342      0.53774      2.30133         0.018114      0.011669      0.010073
      0.06382      3.78483      1.90337         0.000241     -0.001229      0.010592
      0.01459      7.49673      2.00298         0.001762     -0.026231     -0.013457
      3.74620      0.02252      1.96627         0.001153     -0.005119     -0.005188
      3.73349      3.76001      1.97658        -0.000854     -0.011673     -0.002091
      3.76480      7.55940      1.98843        -0.002760      0.002146     -0.001667
      7.56489      0.00341      1.96331         0.002859      0.016406      0.004593
      7.58136      3.78114      1.97940         0.004014     -0.012260      0.004084
      7.58184      7.56087      1.98787        -0.001309     -0.006900      0.006379
      0.11549      1.93339      4.65908        -0.017659      0.000525      0.004383
      0.02256      5.62635      4.37518        -0.004269     -0.001301     -0.003354
      0.02018      9.43185      4.40956         0.006963      0.003067      0.010115
      3.56507      1.91356      4.12475         0.012394      0.002439     -0.016070
      3.79007      5.69575      4.36747        -0.000884      0.005491     -0.005660
      3.78830      9.40458      4.36010        -0.003966      0.002296      0.003407
      7.52609      1.91620      4.42486         0.004913      0.001893     -0.001788
      7.55911      5.65833      4.36728         0.002066      0.004609     -0.006813
      7.55865      9.43976      4.36121        -0.002666     -0.000349      0.000353
      1.35934      1.38065      2.44888        -0.009904     -0.019094      0.005703
      1.90774      5.66183      2.81429         0.010569     -0.001029      0.000780
      1.88649      9.48626      2.81125         0.009679     -0.002755      0.006154
      5.73671      1.89264      2.78113         0.000546     -0.000832      0.002615
      5.67179      5.65516      2.79059         0.011035     -0.008587     -0.008361
      5.67219      9.46622      2.79015        -0.000469      0.000236     -0.000770
      9.44141      1.84289      2.87223         0.004491      0.000519     -0.012525
      9.45411      5.64422      2.80001        -0.012589      0.001677     -0.009195
      9.47222      9.50539      2.79972        -0.017082     -0.000610      0.008835
      1.95008     -0.00680      5.22961         0.002533     -0.008500     -0.003733
      1.95202      3.83152      5.26589         0.007475      0.002084      0.006602
      1.89475      7.55895      5.21238        -0.000357      0.007623      0.001560
      5.60637      0.01673      5.17041         0.002340      0.011222     -0.005208
      5.60129      3.78453      5.18188         0.005418     -0.015456     -0.002468
      5.67450      7.55588      5.19140        -0.002110      0.003844      0.004216
      9.44014      0.02307      5.16578         0.002438      0.008840     -0.002678
      9.43875      3.78772      5.19430         0.003208      0.000336     -0.003197
      9.45371      7.55557      5.18313        -0.003343      0.006019     -0.002306
      1.95104      1.90201      6.86812         0.004628      0.006009      0.008921
      1.88371      5.70847      6.81239        -0.005807     -0.001303      0.000381
      1.92465      9.42611      6.78282        -0.006576     -0.001350     -0.014987
      5.64456      1.90414      6.74570         0.005408      0.004928     -0.015277
      5.68824      5.67131      6.75811        -0.007142      0.010576     -0.002583
      5.68348      9.44015      6.74996        -0.000372     -0.000421     -0.006259
      9.43070      1.90144      6.79818         0.004622      0.002647     -0.005871
      9.44048      5.68188      6.76161         0.004457      0.000230      0.004165
      9.40372      9.44299      6.73979        -0.002939      0.004847     -0.003792
      1.91004     -0.04213      9.12943         0.001833      0.001744     -0.009950
      1.88046      3.79262      9.19032         0.003926     -0.003558     -0.004420
      1.89050      7.62424      9.18661        -0.006435     -0.002049     -0.007486
      5.66680      0.01889      9.14420         0.005370     -0.002206     -0.004059
      5.66840      3.77901      9.17350         0.006569      0.000020      0.002538
      5.67300      7.55998      9.16328        -0.010113     -0.002644      0.001304
      9.39293     11.27848      9.09179        -0.010104     -0.004872     -0.006729
      9.43503      3.79504      9.16150        -0.009041     -0.000232      0.001072
      9.44351      7.62727      9.17418        -0.000309     -0.003224      0.002395
      0.00097     11.27073      7.48914         0.001342      0.000228     -0.011113
     -0.00040      3.79775      7.55667         0.003583     -0.001731     -0.002309
      0.00210      7.57769      7.61203        -0.002038      0.006230      0.006051
      3.79928     11.29908      7.57465        -0.013822      0.006284      0.002963
      3.78277      3.82407      7.61588        -0.009733     -0.005297      0.010284
      3.78759      7.54191      7.60556         0.006560      0.004945      0.007315
      7.51605      0.02175      7.54304         0.011333      0.002959      0.004225
      7.54129      3.78244      7.59448         0.007590      0.006007      0.005142
      7.55775      7.54227      7.59792        -0.009844      0.001543      0.002338
 -----------------------------------------------------------------------------------
    total drift:                               -0.048232     -0.094439     -0.121970


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28373749 eV

  energy  without entropy=    -1176.28373749  energy(sigma->0) =    -1176.28373749
 
 d Force = 0.3592943E-05[-0.135E-04, 0.207E-04]  d Energy =-0.1970446E-05 0.556E-05
 d Force =-0.2402842E+00[-0.240E+00,-0.240E+00]  d Ewald  =-0.2402822E+00-0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7941: real time    2.7949


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0767
    FEWALD:  cpu time    0.0028: real time    0.0033

 real space projection operators:
  total allocation   :      26260.91 KBytes
  max/ min on nodes  :       2201.72       2179.62

    ORTHCH:  cpu time    0.3388: real time    0.3444
     LOOP+:  cpu time  373.1148: real time  380.7475


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3540
    SETDIJ:  cpu time    2.3974: real time    2.4619
     EDDAV:  cpu time   58.6952: real time   60.0238
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1155: real time    0.1168
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5303: real time   62.9587

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.4942945E-04  (-0.7685352E-03)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9816188 magnetization       0.0001929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91296346
  -Hartree energ DENC   =    -26076.19306121
  -exchange      EXHF   =      2658.00390281
  -V(xc)+E(xc)   XCENC  =      3214.40223808
  PAW double counting   =    104463.22225609  -103502.82339930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79978421
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28368832 eV

  energy without entropy =    -1176.28368832  energy(sigma->0) =    -1176.28368832
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3142: real time    0.3175
    SETDIJ:  cpu time    2.4323: real time    2.4539
     EDDAV:  cpu time   58.5636: real time   59.3461
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1198
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.4326: real time   62.2400

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1709887E-03  (-0.9572538E-04)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9818135 magnetization       0.0001879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91296346
  -Hartree energ DENC   =    -26076.18933963
  -exchange      EXHF   =      2658.00502504
  -V(xc)+E(xc)   XCENC  =      3214.40222158
  PAW double counting   =    104463.01719041  -103502.62057036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80254578
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28385931 eV

  energy without entropy =    -1176.28385931  energy(sigma->0) =    -1176.28385931
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3214
    SETDIJ:  cpu time    2.4439: real time    2.4443
     EDDAV:  cpu time   58.8145: real time   59.4652
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1701: real time    0.1746
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7501: real time   62.4079

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.1397844E-04  (-0.9623713E-05)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9818334 magnetization       0.0001838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91296346
  -Hartree energ DENC   =    -26076.18779187
  -exchange      EXHF   =      2658.00443628
  -V(xc)+E(xc)   XCENC  =      3214.40217784
  PAW double counting   =    104462.74637949  -103502.35199120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80124325
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28387329 eV

  energy without entropy =    -1176.28387329  energy(sigma->0) =    -1176.28387329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3275: real time    0.3380
    SETDIJ:  cpu time    2.4503: real time    2.4507
     EDDAV:  cpu time   55.7152: real time   56.1897
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.4940: real time   58.9792

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.9022187E-09  (-0.6159954E-06)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9818334 magnetization       0.0001838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.91296346
  -Hartree energ DENC   =    -26076.18606996
  -exchange      EXHF   =      2658.00398562
  -V(xc)+E(xc)   XCENC  =      3214.40207842
  PAW double counting   =    104462.60077664  -103502.20772970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80107374
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28387329 eV

  energy without entropy =    -1176.28387329  energy(sigma->0) =    -1176.28387329
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0888       2 -72.0707       3 -72.0793       4 -72.4815       5 -72.5185
       6 -72.1015       7 -72.4363       8 -72.4825       9 -72.0311      10 -72.0421
      11 -72.4198      12 -72.4931      13 -72.4303      14 -72.4994      15 -72.4551
      16 -72.4065      17 -72.4534      18 -72.4655      19 -72.3565      20 -72.4694
      21 -72.4702      22 -72.4642      23 -72.5175      24 -72.3640      25 -72.3741
      26 -72.4665      27 -72.0193      28 -72.4515      29 -72.4969      30 -72.4095
      31 -72.4522      32 -72.5009      33 -72.0495      34 -72.4019      35 -72.4305
      36 -63.8587      37 -64.0974      38 -64.1368      39 -64.1425      40 -64.1640
      41 -64.1794      42 -64.0821      43 -64.1069      44 -64.1088      45 -68.9156
      46 -63.8947      47 -64.6592      48 -64.2028      49 -64.1501      50 -64.1755
      51 -64.1375      52 -64.0961      53 -64.1183      54 -63.8670      55 -64.0798
      56 -64.1415      57 -64.1394      58 -64.1142      59 -64.1867      60 -64.1204
      61 -64.1033      62 -64.1687      63 -68.9159      64 -64.1313      65 -64.1947
      66 -64.6778      67 -64.1248      68 -64.1825      69 -63.9004      70 -64.0919
      71 -64.1509      72 -64.2012      73 -64.1398      74 -64.1384      75 -64.1763
      76 -64.1459      77 -64.1548      78 -64.1190      79 -64.0276      80 -64.0738
      81 -64.4216      82 -64.2444      83 -64.3171      84 -64.1986      85 -64.1619
      86 -64.1891      87 -63.9734      88 -64.0562      89 -64.0969      90 -64.1936
      91 -64.1079      92 -64.1767      93 -64.1265      94 -64.0863      95 -64.1514
      96 -64.1534      97 -64.0233      98 -64.1383      99 -64.4291     100 -63.9844
     101 -64.1952     102 -64.3189     103 -64.0894     104 -64.1822     105 -64.2518
     106 -64.0576     107 -64.1707
 
 
 
 E-fermi :   2.3965     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3964776816

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4911      1.00000
      2     -58.4800      1.00000
      3     -58.4674      1.00000
      4     -58.4664      1.00000
      5     -58.4614      1.00000
      6     -58.4571      1.00000
      7     -58.4451      1.00000
      8     -58.4442      1.00000
      9     -58.4437      1.00000
     10     -58.4381      1.00000
     11     -58.4361      1.00000
     12     -58.4305      1.00000
     13     -58.4290      1.00000
     14     -58.4147      1.00000
     15     -58.4133      1.00000
     16     -58.4110      1.00000
     17     -58.4091      1.00000
     18     -58.3987      1.00000
     19     -58.3948      1.00000
     20     -58.3938      1.00000
     21     -58.3927      1.00000
     22     -58.3908      1.00000
     23     -58.3656      1.00000
     24     -58.3617      1.00000
     25     -58.3402      1.00000
     26     -58.3331      1.00000
     27     -58.3272      1.00000
     28     -58.1288      1.00000
     29     -58.1214      1.00000
     30     -58.1000      1.00000
     31     -58.0890      1.00000
     32     -58.0685      1.00000
     33     -58.0589      1.00000
     34     -58.0336      1.00000
     35     -58.0242      1.00000
     36     -33.3139      1.00000
     37     -33.2907      1.00000
     38     -33.2790      1.00000
     39     -33.2609      1.00000
     40     -33.2576      1.00000
     41     -33.2555      1.00000
     42     -33.2338      1.00000
     43     -33.2291      1.00000
     44     -33.2101      1.00000
     45     -33.2090      1.00000
     46     -33.2048      1.00000
     47     -33.2038      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1843      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1601      1.00000
     54     -33.1496      1.00000
     55     -33.1397      1.00000
     56     -33.1324      1.00000
     57     -33.1225      1.00000
     58     -33.1185      1.00000
     59     -33.1169      1.00000
     60     -33.1130      1.00000
     61     -33.1083      1.00000
     62     -33.0987      1.00000
     63     -33.0920      1.00000
     64     -33.0907      1.00000
     65     -33.0863      1.00000
     66     -33.0833      1.00000
     67     -33.0724      1.00000
     68     -33.0697      1.00000
     69     -33.0690      1.00000
     70     -33.0649      1.00000
     71     -33.0643      1.00000
     72     -33.0524      1.00000
     73     -33.0510      1.00000
     74     -33.0490      1.00000
     75     -33.0451      1.00000
     76     -33.0392      1.00000
     77     -33.0370      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0273      1.00000
     81     -33.0228      1.00000
     82     -33.0227      1.00000
     83     -33.0149      1.00000
     84     -33.0108      1.00000
     85     -33.0071      1.00000
     86     -32.9993      1.00000
     87     -32.9974      1.00000
     88     -32.9924      1.00000
     89     -32.9915      1.00000
     90     -32.9871      1.00000
     91     -32.9782      1.00000
     92     -32.9709      1.00000
     93     -32.9663      1.00000
     94     -32.9593      1.00000
     95     -32.9575      1.00000
     96     -32.9480      1.00000
     97     -32.9475      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9353      1.00000
    101     -32.9301      1.00000
    102     -32.9232      1.00000
    103     -32.9178      1.00000
    104     -32.9151      1.00000
    105     -32.9133      1.00000
    106     -32.9046      1.00000
    107     -32.9034      1.00000
    108     -32.8993      1.00000
    109     -32.8883      1.00000
    110     -32.8869      1.00000
    111     -32.8842      1.00000
    112     -32.8807      1.00000
    113     -32.8780      1.00000
    114     -32.8702      1.00000
    115     -32.8633      1.00000
    116     -32.8581      1.00000
    117     -32.8558      1.00000
    118     -32.8490      1.00000
    119     -32.8438      1.00000
    120     -32.8181      1.00000
    121     -32.7910      1.00000
    122     -32.7722      1.00000
    123     -32.7680      1.00000
    124     -32.7642      1.00000
    125     -32.7172      1.00000
    126     -32.7118      1.00000
    127     -32.7022      1.00000
    128     -32.6928      1.00000
    129     -32.6911      1.00000
    130     -32.6849      1.00000
    131     -32.6769      1.00000
    132     -32.6746      1.00000
    133     -32.6708      1.00000
    134     -32.6619      1.00000
    135     -32.6376      1.00000
    136     -32.6291      1.00000
    137     -32.6145      1.00000
    138     -32.5989      1.00000
    139     -32.5725      1.00000
    140     -32.5610      1.00000
    141     -26.5772      1.00000
    142     -17.1675      1.00000
    143     -16.8088      1.00000
    144     -16.7983      1.00000
    145     -16.7678      1.00000
    146     -16.7020      1.00000
    147     -16.5835      1.00000
    148     -16.5729      1.00000
    149     -16.5219      1.00000
    150     -16.4994      1.00000
    151     -16.4671      1.00000
    152     -16.4268      1.00000
    153     -16.2784      1.00000
    154     -16.2360      1.00000
    155     -16.2202      1.00000
    156     -16.1218      1.00000
    157     -16.0985      1.00000
    158     -16.0506      1.00000
    159     -15.9796      1.00000
    160     -15.9693      1.00000
    161     -15.9614      1.00000
    162     -15.9531      1.00000
    163     -15.9514      1.00000
    164     -15.9452      1.00000
    165     -15.9090      1.00000
    166     -15.9062      1.00000
    167     -15.8973      1.00000
    168     -15.8839      1.00000
    169     -15.8725      1.00000
    170     -15.8645      1.00000
    171     -15.8559      1.00000
    172     -15.8470      1.00000
    173     -15.8411      1.00000
    174     -15.8301      1.00000
    175     -15.8104      1.00000
    176     -15.8053      1.00000
    177     -15.7798      1.00000
    178     -15.7511      1.00000
    179     -15.6974      1.00000
    180     -15.6669      1.00000
    181     -15.6601      1.00000
    182     -15.6475      1.00000
    183     -15.6395      1.00000
    184     -15.6322      1.00000
    185     -15.6283      1.00000
    186     -15.6056      1.00000
    187     -15.5776      1.00000
    188     -15.5619      1.00000
    189     -15.5549      1.00000
    190     -15.5434      1.00000
    191     -15.5311      1.00000
    192     -15.5263      1.00000
    193     -15.5157      1.00000
    194     -15.4983      1.00000
    195     -15.4836      1.00000
    196     -15.4758      1.00000
    197     -15.4653      1.00000
    198     -15.4573      1.00000
    199     -15.4459      1.00000
    200     -15.4374      1.00000
    201     -15.4289      1.00000
    202     -15.4108      1.00000
    203     -15.4003      1.00000
    204     -15.3714      1.00000
    205     -15.3465      1.00000
    206     -15.3324      1.00000
    207     -15.3022      1.00000
    208     -15.1696      1.00000
    209     -15.1051      1.00000
    210     -15.0733      1.00000
    211     -15.0465      1.00000
    212     -13.2836      1.00000
    213      -6.4659      1.00000
    214      -6.0991      1.00000
    215      -4.3068      1.00000
    216      -3.0482      1.00000
    217      -3.0158      1.00000
    218      -3.0139      1.00000
    219      -2.9832      1.00000
    220      -2.9784      1.00000
    221      -2.9676      1.00000
    222      -2.9655      1.00000
    223      -2.9560      1.00000
    224      -2.9226      1.00000
    225      -2.9032      1.00000
    226      -2.9005      1.00000
    227      -2.8867      1.00000
    228      -2.8483      1.00000
    229      -2.8461      1.00000
    230      -2.8408      1.00000
    231      -2.8012      1.00000
    232      -2.7697      1.00000
    233      -2.7469      1.00000
    234      -2.7311      1.00000
    235      -2.6406      1.00000
    236      -2.5127      1.00000
    237      -2.5000      1.00000
    238      -2.4303      1.00000
    239      -2.3736      1.00000
    240      -2.3697      1.00000
    241      -2.3247      1.00000
    242      -2.3182      1.00000
    243      -2.2634      1.00000
    244      -2.1694      1.00000
    245      -2.1476      1.00000
    246      -2.1339      1.00000
    247      -2.0913      1.00000
    248      -1.9839      1.00000
    249      -1.9795      1.00000
    250      -1.9768      1.00000
    251      -1.9330      1.00000
    252      -1.9292      1.00000
    253      -1.9206      1.00000
    254      -1.9116      1.00000
    255      -1.9067      1.00000
    256      -1.9019      1.00000
    257      -1.8873      1.00000
    258      -1.8815      1.00000
    259      -1.8647      1.00000
    260      -1.8569      1.00000
    261      -1.8309      1.00000
    262      -1.8114      1.00000
    263      -1.7810      1.00000
    264      -1.7772      1.00000
    265      -1.7610      1.00000
    266      -1.7427      1.00000
    267      -1.7186      1.00000
    268      -1.7101      1.00000
    269      -1.7014      1.00000
    270      -1.6630      1.00000
    271      -1.6513      1.00000
    272      -1.6401      1.00000
    273      -1.6397      1.00000
    274      -1.6089      1.00000
    275      -1.5947      1.00000
    276      -1.5754      1.00000
    277      -1.5634      1.00000
    278      -1.4593      1.00000
    279      -1.4385      1.00000
    280      -1.4226      1.00000
    281      -1.4123      1.00000
    282      -1.3615      1.00000
    283      -1.3538      1.00000
    284      -1.3195      1.00000
    285      -1.2964      1.00000
    286      -1.2914      1.00000
    287      -1.2621      1.00000
    288      -1.2564      1.00000
    289      -1.2322      1.00000
    290      -1.2244      1.00000
    291      -1.2175      1.00000
    292      -1.2113      1.00000
    293      -1.1838      1.00000
    294      -1.1744      1.00000
    295      -1.1565      1.00000
    296      -1.1481      1.00000
    297      -1.1294      1.00000
    298      -1.1242      1.00000
    299      -1.1089      1.00000
    300      -1.1001      1.00000
    301      -1.0827      1.00000
    302      -1.0782      1.00000
    303      -1.0631      1.00000
    304      -1.0543      1.00000
    305      -1.0374      1.00000
    306      -1.0233      1.00000
    307      -1.0168      1.00000
    308      -0.9940      1.00000
    309      -0.9728      1.00000
    310      -0.9553      1.00000
    311      -0.9519      1.00000
    312      -0.9486      1.00000
    313      -0.9477      1.00000
    314      -0.9123      1.00000
    315      -0.9071      1.00000
    316      -0.8995      1.00000
    317      -0.8395      1.00000
    318      -0.8179      1.00000
    319      -0.7976      1.00000
    320      -0.7555      1.00000
    321      -0.7123      1.00000
    322      -0.7109      1.00000
    323      -0.6317      1.00000
    324      -0.5964      1.00000
    325      -0.5463      1.00000
    326      -0.5312      1.00000
    327      -0.4901      1.00000
    328      -0.3440      1.00000
    329      -0.2883      1.00000
    330      -0.2351      1.00000
    331      -0.2190      1.00000
    332      -0.2051      1.00000
    333      -0.1666      1.00000
    334      -0.1358      1.00000
    335      -0.1246      1.00000
    336      -0.1031      1.00000
    337      -0.1011      1.00000
    338      -0.0848      1.00000
    339      -0.0679      1.00000
    340      -0.0468      1.00000
    341      -0.0395      1.00000
    342      -0.0338      1.00000
    343      -0.0261      1.00000
    344      -0.0153      1.00000
    345       0.0602      1.00000
    346       0.0725      1.00000
    347       0.1169      1.00000
    348       0.1394      1.00000
    349       0.1689      1.00000
    350       0.2883      1.00000
    351       0.3345      1.00000
    352       0.3561      1.00000
    353       0.3788      1.00000
    354       0.4016      1.00000
    355       0.4120      1.00000
    356       0.4480      1.00000
    357       0.4597      1.00000
    358       0.4866      1.00000
    359       0.4926      1.00000
    360       0.5389      1.00000
    361       0.5501      1.00000
    362       0.5608      1.00000
    363       0.5946      1.00000
    364       0.6284      1.00000
    365       0.6535      1.00000
    366       0.6629      1.00000
    367       0.6880      1.00000
    368       0.7162      1.00000
    369       0.7249      1.00000
    370       0.7496      1.00000
    371       0.7783      1.00000
    372       0.8008      1.00000
    373       0.8309      1.00000
    374       0.8414      1.00000
    375       0.9293      1.00000
    376       0.9343      1.00000
    377       0.9998      1.00000
    378       1.0334      1.00000
    379       1.0658      1.00000
    380       1.0757      1.00000
    381       1.0878      1.00000
    382       1.1351      1.00000
    383       1.1621      1.00000
    384       1.1838      1.00000
    385       1.1935      1.00000
    386       1.2209      1.00000
    387       1.2456      1.00000
    388       1.2648      1.00000
    389       1.2963      1.00000
    390       1.2980      1.00000
    391       1.3107      1.00000
    392       1.3248      1.00000
    393       1.3646      1.00000
    394       1.3689      1.00000
    395       1.3720      1.00000
    396       1.3907      1.00000
    397       1.3954      1.00000
    398       1.4004      1.00000
    399       1.4165      1.00000
    400       1.4245      1.00000
    401       1.4376      1.00000
    402       1.4439      1.00000
    403       1.4516      1.00000
    404       1.4861      1.00000
    405       1.5094      1.00000
    406       1.5458      1.00000
    407       1.5600      1.00000
    408       1.5916      1.00000
    409       1.6216      1.00000
    410       1.6457      1.00000
    411       1.6625      1.00000
    412       1.6810      1.00000
    413       1.7802      1.00000
    414       1.8626      1.00000
    415       1.9060      1.00000
    416       1.9405      1.00000
    417       1.9616      1.00000
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    420       1.9895      1.00000
    421       2.0072      1.00000
    422       2.0271      1.00000
    423       2.0857      1.00000
    424       2.1330      1.00000
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    426       2.1578      1.00000
    427       5.0234      0.00000
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    429       6.3600      0.00000
    430       6.4568      0.00000
    431       6.7501      0.00000
    432       6.8926      0.00000
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    440       7.0581      0.00000
    441       7.0897      0.00000
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    443       7.1016      0.00000
    444       7.1121      0.00000
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    458       7.2762      0.00000
    459       7.2902      0.00000
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    462       7.3531      0.00000
    463       7.3608      0.00000
    464       7.3882      0.00000
    465       7.3985      0.00000
    466       7.4250      0.00000
    467       7.4322      0.00000
    468       7.4416      0.00000
    469       7.4663      0.00000
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    471       7.4876      0.00000
    472       7.5080      0.00000
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    477       7.5756      0.00000
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    531       8.9495      0.00000
    532       8.9833      0.00000
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    538       9.1915      0.00000
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    550       9.7866      0.00000
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    556       9.9182      0.00000
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    558       9.9634      0.00000
    559       9.9832      0.00000
    560      10.0136      0.00000
    561      10.0640      0.00000
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    563      10.0947      0.00000
    564      10.1434      0.00000
    565      10.1604      0.00000
    566      10.1978      0.00000
    567      10.2134      0.00000
    568      10.2274      0.00000
 Fermi energy:         2.3964776816

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4911      1.00000
      2     -58.4801      1.00000
      3     -58.4675      1.00000
      4     -58.4664      1.00000
      5     -58.4613      1.00000
      6     -58.4571      1.00000
      7     -58.4451      1.00000
      8     -58.4442      1.00000
      9     -58.4437      1.00000
     10     -58.4381      1.00000
     11     -58.4361      1.00000
     12     -58.4305      1.00000
     13     -58.4290      1.00000
     14     -58.4147      1.00000
     15     -58.4133      1.00000
     16     -58.4110      1.00000
     17     -58.4091      1.00000
     18     -58.3992      1.00000
     19     -58.3948      1.00000
     20     -58.3937      1.00000
     21     -58.3927      1.00000
     22     -58.3905      1.00000
     23     -58.3656      1.00000
     24     -58.3616      1.00000
     25     -58.3401      1.00000
     26     -58.3332      1.00000
     27     -58.3272      1.00000
     28     -58.1296      1.00000
     29     -58.1207      1.00000
     30     -58.1014      1.00000
     31     -58.0876      1.00000
     32     -58.0698      1.00000
     33     -58.0576      1.00000
     34     -58.0314      1.00000
     35     -58.0265      1.00000
     36     -33.3139      1.00000
     37     -33.2907      1.00000
     38     -33.2790      1.00000
     39     -33.2609      1.00000
     40     -33.2576      1.00000
     41     -33.2555      1.00000
     42     -33.2338      1.00000
     43     -33.2291      1.00000
     44     -33.2102      1.00000
     45     -33.2090      1.00000
     46     -33.2048      1.00000
     47     -33.2037      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1843      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1601      1.00000
     54     -33.1496      1.00000
     55     -33.1397      1.00000
     56     -33.1324      1.00000
     57     -33.1225      1.00000
     58     -33.1185      1.00000
     59     -33.1169      1.00000
     60     -33.1130      1.00000
     61     -33.1083      1.00000
     62     -33.0986      1.00000
     63     -33.0920      1.00000
     64     -33.0907      1.00000
     65     -33.0863      1.00000
     66     -33.0833      1.00000
     67     -33.0724      1.00000
     68     -33.0697      1.00000
     69     -33.0690      1.00000
     70     -33.0649      1.00000
     71     -33.0643      1.00000
     72     -33.0524      1.00000
     73     -33.0510      1.00000
     74     -33.0490      1.00000
     75     -33.0451      1.00000
     76     -33.0392      1.00000
     77     -33.0370      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0273      1.00000
     81     -33.0228      1.00000
     82     -33.0227      1.00000
     83     -33.0149      1.00000
     84     -33.0108      1.00000
     85     -33.0071      1.00000
     86     -32.9994      1.00000
     87     -32.9973      1.00000
     88     -32.9923      1.00000
     89     -32.9916      1.00000
     90     -32.9871      1.00000
     91     -32.9782      1.00000
     92     -32.9708      1.00000
     93     -32.9663      1.00000
     94     -32.9593      1.00000
     95     -32.9575      1.00000
     96     -32.9480      1.00000
     97     -32.9475      1.00000
     98     -32.9436      1.00000
     99     -32.9422      1.00000
    100     -32.9353      1.00000
    101     -32.9301      1.00000
    102     -32.9232      1.00000
    103     -32.9179      1.00000
    104     -32.9150      1.00000
    105     -32.9133      1.00000
    106     -32.9047      1.00000
    107     -32.9033      1.00000
    108     -32.8993      1.00000
    109     -32.8884      1.00000
    110     -32.8870      1.00000
    111     -32.8842      1.00000
    112     -32.8805      1.00000
    113     -32.8780      1.00000
    114     -32.8708      1.00000
    115     -32.8627      1.00000
    116     -32.8580      1.00000
    117     -32.8559      1.00000
    118     -32.8489      1.00000
    119     -32.8438      1.00000
    120     -32.8181      1.00000
    121     -32.7915      1.00000
    122     -32.7721      1.00000
    123     -32.7678      1.00000
    124     -32.7641      1.00000
    125     -32.7169      1.00000
    126     -32.7122      1.00000
    127     -32.7028      1.00000
    128     -32.6929      1.00000
    129     -32.6905      1.00000
    130     -32.6852      1.00000
    131     -32.6768      1.00000
    132     -32.6747      1.00000
    133     -32.6704      1.00000
    134     -32.6618      1.00000
    135     -32.6366      1.00000
    136     -32.6300      1.00000
    137     -32.6140      1.00000
    138     -32.5994      1.00000
    139     -32.5716      1.00000
    140     -32.5620      1.00000
    141     -26.5768      1.00000
    142     -17.1675      1.00000
    143     -16.8087      1.00000
    144     -16.7983      1.00000
    145     -16.7678      1.00000
    146     -16.7019      1.00000
    147     -16.5835      1.00000
    148     -16.5729      1.00000
    149     -16.5220      1.00000
    150     -16.4994      1.00000
    151     -16.4672      1.00000
    152     -16.4266      1.00000
    153     -16.2784      1.00000
    154     -16.2360      1.00000
    155     -16.2202      1.00000
    156     -16.1218      1.00000
    157     -16.0985      1.00000
    158     -16.0506      1.00000
    159     -15.9794      1.00000
    160     -15.9693      1.00000
    161     -15.9615      1.00000
    162     -15.9526      1.00000
    163     -15.9518      1.00000
    164     -15.9452      1.00000
    165     -15.9090      1.00000
    166     -15.9062      1.00000
    167     -15.8974      1.00000
    168     -15.8837      1.00000
    169     -15.8726      1.00000
    170     -15.8647      1.00000
    171     -15.8560      1.00000
    172     -15.8471      1.00000
    173     -15.8410      1.00000
    174     -15.8301      1.00000
    175     -15.8105      1.00000
    176     -15.8050      1.00000
    177     -15.7798      1.00000
    178     -15.7511      1.00000
    179     -15.6975      1.00000
    180     -15.6669      1.00000
    181     -15.6600      1.00000
    182     -15.6473      1.00000
    183     -15.6396      1.00000
    184     -15.6320      1.00000
    185     -15.6285      1.00000
    186     -15.6056      1.00000
    187     -15.5776      1.00000
    188     -15.5616      1.00000
    189     -15.5548      1.00000
    190     -15.5438      1.00000
    191     -15.5309      1.00000
    192     -15.5265      1.00000
    193     -15.5157      1.00000
    194     -15.4982      1.00000
    195     -15.4836      1.00000
    196     -15.4757      1.00000
    197     -15.4653      1.00000
    198     -15.4572      1.00000
    199     -15.4459      1.00000
    200     -15.4373      1.00000
    201     -15.4289      1.00000
    202     -15.4112      1.00000
    203     -15.4004      1.00000
    204     -15.3714      1.00000
    205     -15.3464      1.00000
    206     -15.3326      1.00000
    207     -15.3023      1.00000
    208     -15.1705      1.00000
    209     -15.1070      1.00000
    210     -15.0733      1.00000
    211     -15.0443      1.00000
    212     -13.2829      1.00000
    213      -6.4727      1.00000
    214      -6.1004      1.00000
    215      -4.2960      1.00000
    216      -3.0483      1.00000
    217      -3.0157      1.00000
    218      -3.0140      1.00000
    219      -2.9835      1.00000
    220      -2.9784      1.00000
    221      -2.9674      1.00000
    222      -2.9657      1.00000
    223      -2.9559      1.00000
    224      -2.9226      1.00000
    225      -2.9032      1.00000
    226      -2.9005      1.00000
    227      -2.8866      1.00000
    228      -2.8485      1.00000
    229      -2.8459      1.00000
    230      -2.8407      1.00000
    231      -2.8012      1.00000
    232      -2.7697      1.00000
    233      -2.7472      1.00000
    234      -2.7309      1.00000
    235      -2.6406      1.00000
    236      -2.5135      1.00000
    237      -2.4993      1.00000
    238      -2.4304      1.00000
    239      -2.3737      1.00000
    240      -2.3694      1.00000
    241      -2.3244      1.00000
    242      -2.3183      1.00000
    243      -2.2631      1.00000
    244      -2.1697      1.00000
    245      -2.1477      1.00000
    246      -2.1332      1.00000
    247      -2.0917      1.00000
    248      -1.9836      1.00000
    249      -1.9787      1.00000
    250      -1.9774      1.00000
    251      -1.9329      1.00000
    252      -1.9290      1.00000
    253      -1.9208      1.00000
    254      -1.9114      1.00000
    255      -1.9060      1.00000
    256      -1.9019      1.00000
    257      -1.8873      1.00000
    258      -1.8816      1.00000
    259      -1.8647      1.00000
    260      -1.8569      1.00000
    261      -1.8308      1.00000
    262      -1.8112      1.00000
    263      -1.7813      1.00000
    264      -1.7768      1.00000
    265      -1.7610      1.00000
    266      -1.7426      1.00000
    267      -1.7186      1.00000
    268      -1.7101      1.00000
    269      -1.7016      1.00000
    270      -1.6634      1.00000
    271      -1.6512      1.00000
    272      -1.6406      1.00000
    273      -1.6385      1.00000
    274      -1.6090      1.00000
    275      -1.5945      1.00000
    276      -1.5752      1.00000
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    278      -1.4598      1.00000
    279      -1.4380      1.00000
    280      -1.4231      1.00000
    281      -1.4119      1.00000
    282      -1.3612      1.00000
    283      -1.3543      1.00000
    284      -1.3195      1.00000
    285      -1.2963      1.00000
    286      -1.2914      1.00000
    287      -1.2620      1.00000
    288      -1.2565      1.00000
    289      -1.2319      1.00000
    290      -1.2248      1.00000
    291      -1.2171      1.00000
    292      -1.2116      1.00000
    293      -1.1838      1.00000
    294      -1.1743      1.00000
    295      -1.1564      1.00000
    296      -1.1484      1.00000
    297      -1.1287      1.00000
    298      -1.1251      1.00000
    299      -1.1085      1.00000
    300      -1.1005      1.00000
    301      -1.0832      1.00000
    302      -1.0776      1.00000
    303      -1.0624      1.00000
    304      -1.0547      1.00000
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    308      -0.9941      1.00000
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    315      -0.9081      1.00000
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    562      10.0679      0.00000
    563      10.0949      0.00000
    564      10.1437      0.00000
    565      10.1597      0.00000
    566      10.1976      0.00000
    567      10.2135      0.00000
    568      10.2280      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.133   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.045   0.517  -0.294   0.009  -0.312   0.029  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.055  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.046   0.012  -0.010   0.313  -0.013  -0.035  -0.007   0.007
 -0.003  -0.045   0.005   0.002   0.020   0.030   0.010   0.046   3.164  -0.069   0.078   0.586   0.179  -1.889   0.041  -0.054
  0.038   0.517  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.069   4.295  -0.606  -0.049  -1.333   0.041  -2.673   0.378
 -0.015  -0.294   0.043   0.017  -0.002   0.213   0.055  -0.010   0.078  -0.606   8.542   0.053   0.519  -0.054   0.374  -5.563
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.313   0.586  -0.049   0.053   3.259   0.058  -0.374   0.030  -0.037
 -0.032  -0.312   0.094   0.062  -0.003   0.453   0.301  -0.013   0.179  -1.333   0.519   0.058  10.449  -0.123   0.867  -0.359
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.041  -0.054  -0.374  -0.123   1.133  -0.026   0.038
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.041  -2.673   0.374   0.030   0.867  -0.026   1.690  -0.246
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.054   0.378  -5.563  -0.037  -0.359   0.038  -0.246   3.665
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.030  -0.037  -2.070  -0.038   0.242  -0.018   0.026
  0.027   0.197  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.123   0.864  -0.361  -0.039  -6.926   0.085  -0.581   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.375
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.675  10.225
   11        2.231   6.302   1.672  10.205
   12        2.230   6.320   1.627  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.208
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.632  10.192
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.170
   29        2.230   6.320   1.626  10.177
   30        2.231   6.302   1.679  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.346   0.000   4.964
   46        1.596   3.497   0.000   5.094
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.127
   69        1.596   3.498   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.562   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.124
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.294  57.819 725.944



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.006
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1195: real time    0.1201
    FORLOC:  cpu time    0.0340: real time    0.0340
    FORHF :  cpu time  117.9280: real time  120.3164
    FORNL :  cpu time    0.8014: real time    0.8017
    STRESS:  cpu time    2.4987: real time    2.5390
    FORCOR:  cpu time    0.3493: real time    0.3494
    FORHAR:  cpu time    0.0454: real time    0.0454
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.52071-21475.11989-14974.79309   210.34661   314.22362   304.70395
  Hartree  7278.79514  7281.95314 11515.43250    88.43724   194.93583   190.08064
  E(xc)   -3311.04102 -3311.04310 -3309.94524     0.37501     0.23283     0.22082
  Local     -84.51948   -89.64716-10769.97169  -275.39780  -501.02409  -486.99833
  n-local -1039.54775 -1039.44356 -1036.36439    -2.50550    -2.48180    -2.48291
  augment  2306.36582  2306.33179  2302.08048    -1.31882     0.29433     0.30255
  Kinetic 15836.47790 15836.32512 15789.37056   -19.30248    -4.03566    -3.68933
  Fock    -2681.59599 -2681.44336 -2681.27067    -0.65353    -1.05635    -1.04346
  -------------------------------------------------------------------------------------
  Total      -2.34284    -2.84379     3.78168    -0.01927     1.08872     1.09394
  in kB      -3.05715    -3.71083     4.93467    -0.02515     1.42065     1.42747
  external pressure =       -0.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.395E+01   0.114E+02 -.894E+02 0.422E+01   0.897E-01 -.267E+01 -.544E+00   0.179E-02 -.145E-03 -.104E-02
   0.146E+02 -.193E+03 0.168E+02   -.148E+02 0.190E+03 -.182E+02   -.584E-01 -.208E+01 -.157E+01   -.109E-02 -.778E-02 0.260E-04
   0.192E+03 -.161E+02 -.181E+02   -.189E+03 0.163E+02 0.196E+02   0.203E+01 0.380E-01 0.154E+01   -.279E-02 -.186E-03 0.119E-02
   0.316E+02 0.532E+02 0.192E+01   -.317E+02 -.532E+02 -.190E+01   0.547E-01 -.214E-01 0.983E-01   -.308E-02 -.519E-03 -.386E-03
   0.449E+02 -.447E+02 0.639E+00   -.447E+02 0.444E+02 -.650E+00   0.330E+00 -.290E+00 0.376E-01   -.153E-03 -.157E-02 -.205E-03
   -.897E+02 0.998E+01 0.192E+01   0.905E+02 -.998E+01 -.233E+01   0.259E+01 -.390E-01 0.486E+00   0.215E-02 0.332E-02 0.282E-02
   -.181E+02 0.155E+02 0.115E+01   0.183E+02 -.158E+02 -.112E+01   0.293E+00 -.288E+00 0.390E-01   -.307E-03 0.556E-03 -.304E-02
   -.529E+02 -.299E+02 -.108E+01   0.529E+02 0.300E+02 0.103E+01   0.405E-01 0.206E-01 -.496E-01   -.170E-02 0.232E-02 0.111E-02
   0.146E+02 0.101E+02 -.294E+03   -.150E+02 -.930E+01 0.292E+03   -.365E+00 0.152E+01 -.156E+01   -.237E-02 -.424E-02 -.486E-02
   -.187E+01 0.783E+02 -.148E+03   0.173E+01 -.803E+02 0.150E+03   -.977E-01 -.170E+01 0.118E+01   -.189E-02 -.108E-02 -.197E-03
   -.766E+00 -.104E+03 -.412E+02   0.496E+00 0.101E+03 0.402E+02   -.218E+00 -.232E+01 -.136E+00   0.298E-02 0.513E-02 0.923E-03
   0.462E+02 -.307E+02 -.445E+02   -.461E+02 0.307E+02 0.448E+02   -.152E+00 0.967E-02 0.139E+00   -.237E-02 0.161E-02 0.257E-02
   0.438E+02 0.294E+02 -.618E+02   -.439E+02 -.295E+02 0.615E+02   -.978E-02 -.161E+00 -.336E+00   -.231E-02 0.225E-02 -.416E-02
   0.234E+02 0.492E+01 -.181E+02   -.233E+02 -.493E+01 0.181E+02   0.195E-02 -.921E-01 -.241E-01   0.572E-02 0.429E-03 -.187E-02
   -.477E+02 -.212E+02 -.292E+02   0.476E+02 0.212E+02 0.297E+02   -.177E-01 -.612E-02 0.357E+00   -.336E-03 0.374E-02 0.242E-03
   -.208E+02 0.216E+02 -.322E+02   0.210E+02 -.217E+02 0.321E+02   0.128E+00 -.124E+00 -.112E+00   -.604E-02 0.289E-02 0.358E-03
   -.253E+02 0.179E+00 -.110E+02   0.253E+02 -.149E+00 0.110E+02   -.110E+00 -.109E+00 0.115E+00   0.688E-02 -.232E-02 -.324E-02
   0.298E+02 -.308E+02 -.268E+00   -.290E+02 0.300E+02 0.268E+00   0.598E+00 -.610E+00 -.454E-01   -.189E-02 -.374E-02 -.886E-03
   -.983E+00 0.197E+02 0.567E+01   0.437E+00 -.188E+02 -.526E+01   -.941E+00 0.598E+00 0.285E+00   -.101E-02 0.124E-02 0.150E-03
   0.242E+02 -.470E+01 -.516E+01   -.241E+02 0.466E+01 0.512E+01   0.964E-01 -.116E+00 0.841E-01   0.192E-02 -.544E-02 0.427E-02
   0.642E+01 -.235E+02 0.400E+01   -.638E+01 0.235E+02 -.394E+01   0.132E+00 -.613E-01 -.167E+00   -.196E-02 0.619E-03 0.233E-04
   0.259E+01 0.227E+02 0.179E+02   -.271E+01 -.224E+02 -.177E+02   -.149E+00 0.172E+00 0.173E+00   -.170E-02 -.363E-03 -.307E-02
   0.204E+01 0.375E-01 0.145E+00   -.193E+01 -.158E+00 -.126E+00   0.115E+00 -.230E-01 0.910E-02   -.382E-03 0.177E-02 -.169E-03
   -.185E+02 -.908E+00 -.521E+01   0.176E+02 0.149E+01 0.480E+01   -.643E+00 0.803E+00 -.261E+00   -.131E-02 -.234E-02 0.166E-02
   -.248E+01 0.332E+01 -.458E-01   0.269E+01 -.356E+01 0.427E-01   0.153E+00 -.211E+00 -.631E-03   0.322E-02 0.654E-03 -.357E-03
   -.225E+02 -.181E+01 -.179E+02   0.223E+02 0.189E+01 0.177E+02   -.168E+00 0.477E-01 -.160E+00   0.133E-02 -.586E-03 -.486E-03
   -.110E+02 -.151E+02 0.294E+03   0.102E+02 0.156E+02 -.291E+03   -.147E+01 0.315E+00 0.147E+01   -.127E-02 -.360E-03 0.411E-02
   0.203E+02 0.489E+02 0.312E+02   -.203E+02 -.489E+02 -.316E+02   0.354E-01 0.183E-01 -.351E+00   0.152E-03 0.465E-02 0.470E-02
   0.293E+02 -.464E+02 0.452E+02   -.293E+02 0.463E+02 -.454E+02   -.357E-01 0.843E-01 -.137E+00   0.754E-03 -.428E-02 -.916E-04
   0.109E+03 0.516E+00 0.404E+02   -.106E+03 -.276E+00 -.394E+02   0.245E+01 0.223E+00 0.839E-01   -.345E-02 0.112E-02 -.408E-03
   -.236E+00 0.253E+02 0.984E+01   0.236E+00 -.253E+02 -.985E+01   0.131E+00 0.472E-01 -.143E+00   0.613E-03 0.536E-03 -.228E-02
   -.513E+01 -.245E+02 0.176E+02   0.513E+01 0.243E+02 -.175E+02   0.428E-01 -.112E+00 -.152E-02   0.484E-03 -.226E-02 0.122E-02
   -.824E+02 0.209E+01 0.147E+03   0.843E+02 -.194E+01 -.148E+03   0.166E+01 0.868E-01 -.124E+01   0.147E-02 -.836E-03 0.106E-02
   -.215E+02 0.207E+02 0.320E+02   0.216E+02 -.208E+02 -.319E+02   0.264E+00 -.183E+00 0.735E-01   0.264E-02 -.517E-03 0.152E-02
   -.301E+02 -.391E+02 0.626E+02   0.302E+02 0.393E+02 -.624E+02   0.134E+00 0.115E+00 0.398E+00   0.413E-02 0.150E-02 -.450E-03
   0.902E+01 0.932E+01 -.134E+03   -.931E+01 -.849E+01 0.138E+03   0.242E+00 -.743E+00 -.356E+01   0.208E-02 0.522E-02 -.409E-02
   0.928E+00 0.925E+02 0.772E+02   -.101E+01 -.102E+03 -.843E+02   0.649E-01 0.790E+01 0.622E+01   0.260E-02 -.111E-02 0.323E-03
   0.900E+01 -.376E+02 0.675E+02   -.899E+01 0.353E+02 -.757E+02   -.112E-01 0.205E+01 0.719E+01   -.323E-03 -.205E-02 -.288E-02
   0.507E+02 -.418E+01 0.631E+02   -.519E+02 0.415E+01 -.707E+02   0.100E+01 0.332E-01 0.657E+01   -.158E-02 0.307E-03 -.365E-02
   0.111E+02 0.184E+02 0.861E+02   -.108E+02 -.190E+02 -.933E+02   -.286E+00 0.530E+00 0.628E+01   0.248E-02 -.225E-04 -.145E-02
   0.782E+01 -.969E+01 0.881E+02   -.690E+01 0.948E+01 -.955E+02   -.800E+00 0.181E+00 0.643E+01   -.230E-03 0.416E-03 -.222E-02
   -.318E+02 0.434E+01 0.729E+02   0.318E+02 -.439E+01 -.799E+02   -.359E-01 0.338E-01 0.607E+01   -.916E-03 0.103E-02 -.393E-02
   -.111E+02 0.140E+02 0.939E+02   0.112E+02 -.146E+02 -.101E+03   -.339E-01 0.553E+00 0.643E+01   0.140E-02 0.151E-02 -.205E-02
   -.151E+02 -.119E+02 0.926E+02   0.147E+02 0.117E+02 -.100E+03   0.391E+00 0.124E+00 0.663E+01   0.286E-02 -.125E-03 -.833E-03
   0.182E+03 0.794E+02 -.738E+01   -.222E+03 -.116E+03 0.267E+01   0.351E+02 0.318E+02 0.410E+01   0.936E-03 -.144E-02 -.513E-02
   -.264E+02 0.276E+03 -.178E+03   0.271E+02 -.294E+03 0.190E+03   -.680E+00 0.165E+02 -.110E+02   0.120E-02 0.304E-02 -.312E-02
   -.102E+01 0.548E+02 -.743E+02   0.115E+01 -.646E+02 0.794E+02   -.109E+00 0.852E+01 -.444E+01   -.218E-03 0.488E-02 0.166E-02
   0.635E+02 -.302E+02 -.122E+03   -.660E+02 0.295E+02 0.129E+03   0.218E+01 0.629E+00 -.687E+01   -.189E-02 0.139E-02 -.505E-03
   0.841E+02 0.382E+02 -.121E+03   -.872E+02 -.377E+02 0.128E+03   0.271E+01 -.459E+00 -.620E+01   -.337E-02 0.415E-02 -.166E-02
   0.187E+02 0.854E+01 -.100E+03   -.194E+02 -.937E+01 0.108E+03   0.621E+00 0.732E+00 -.644E+01   -.621E-04 -.117E-02 -.346E-03
   -.336E+02 -.237E+02 -.108E+03   0.325E+02 0.243E+02 0.116E+03   0.102E+01 -.500E+00 -.674E+01   -.162E-02 -.433E-02 -.226E-02
   -.185E+02 0.280E+02 -.102E+03   0.175E+02 -.287E+02 0.109E+03   0.934E+00 0.595E+00 -.598E+01   -.151E-02 0.509E-02 -.120E-02
   -.157E+02 0.356E+01 -.106E+03   0.158E+02 -.424E+01 0.113E+03   -.124E+00 0.588E+00 -.673E+01   0.201E-02 -.372E-03 -.118E-02
   -.979E+01 -.934E+01 0.137E+03   0.890E+01 0.964E+01 -.141E+03   0.766E+00 -.260E+00 0.388E+01   0.318E-02 0.323E-03 0.730E-03
   -.612E+01 0.318E+02 -.707E+02   0.637E+01 -.318E+02 0.775E+02   -.217E+00 0.314E-01 -.590E+01   0.104E-02 0.236E-03 0.186E-02
   0.443E+01 -.492E+02 -.627E+02   -.447E+01 0.502E+02 0.701E+02   0.460E-01 -.912E+00 -.647E+01   -.238E-03 -.180E-02 -.968E-03
   0.354E+02 -.906E+01 -.671E+02   -.328E+02 0.903E+01 0.753E+02   -.232E+01 0.337E-01 -.717E+01   -.288E-02 -.340E-04 0.298E-02
   0.116E+02 0.161E+02 -.927E+02   -.114E+02 -.157E+02 0.100E+03   -.208E+00 -.346E+00 -.667E+01   -.987E-03 -.231E-02 0.144E-02
   0.114E+02 -.841E+01 -.890E+02   -.113E+02 0.754E+01 0.965E+02   -.596E-01 0.768E+00 -.650E+01   -.175E-02 -.241E-02 -.166E-03
   -.943E+02 -.109E+01 -.754E+02   0.104E+03 0.119E+01 0.824E+02   -.814E+01 -.819E-01 -.607E+01   -.275E-02 0.516E-03 0.219E-02
   -.165E+02 0.120E+02 -.955E+02   0.174E+02 -.121E+02 0.103E+03   -.784E+00 0.134E+00 -.660E+01   -.141E-02 -.150E-02 0.329E-02
   -.175E+02 -.106E+02 -.865E+02   0.180E+02 0.103E+02 0.937E+02   -.445E+00 0.250E+00 -.633E+01   0.923E-03 -.331E-02 0.123E-02
   -.832E+02 -.183E+03 0.143E+01   0.120E+03 0.224E+03 0.345E+01   -.321E+02 -.351E+02 -.422E+01   -.589E-03 0.329E-02 -.475E-02
   0.226E+02 0.342E+02 0.108E+03   -.231E+02 -.331E+02 -.115E+03   0.386E+00 -.101E+01 0.667E+01   -.243E-02 0.990E-03 -.178E-02
   0.295E+02 -.641E+02 0.121E+03   -.288E+02 0.666E+02 -.129E+03   -.655E+00 -.222E+01 0.686E+01   -.240E-02 -.949E-03 -.154E-02
   -.508E+02 0.143E+01 0.733E+02   0.603E+02 -.165E+01 -.783E+02   -.828E+01 0.184E+00 0.437E+01   -.260E-02 0.222E-02 0.854E-04
   -.428E+01 0.140E+02 0.106E+03   0.508E+01 -.140E+02 -.114E+03   -.689E+00 0.103E-01 0.678E+01   -.270E-02 0.195E-02 0.282E-02
   -.912E+01 -.184E+02 0.101E+03   0.100E+02 0.191E+02 -.109E+03   -.810E+00 -.613E+00 0.651E+01   0.680E-04 -.916E-03 -.246E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.731E+00 0.110E+02   -.793E-03 0.657E-04 0.216E-02
   -.288E+02 0.189E+02 0.103E+03   0.296E+02 -.179E+02 -.110E+03   -.689E+00 -.866E+00 0.606E+01   0.379E-02 -.128E-03 0.220E-02
   -.384E+02 -.850E+02 0.120E+03   0.380E+02 0.883E+02 -.127E+03   0.394E+00 -.283E+01 0.613E+01   0.466E-02 0.114E-02 -.660E-03
   0.241E+01 -.478E+02 0.171E+03   -.159E+01 0.494E+02 -.181E+03   -.709E+00 -.142E+01 0.841E+01   -.194E-02 0.194E-02 0.306E-02
   -.136E+02 0.338E+02 0.162E+03   0.153E+02 -.334E+02 -.170E+03   -.154E+01 -.307E+00 0.666E+01   -.224E-02 0.844E-03 0.146E-02
   0.119E+02 0.313E-03 0.104E+03   -.121E+02 0.418E+00 -.110E+03   0.150E+00 -.358E+00 0.537E+01   0.529E-03 -.293E-02 -.122E-02
   0.335E+02 -.223E+02 0.125E+03   -.358E+02 0.224E+02 -.133E+03   0.197E+01 -.666E-01 0.705E+01   -.274E-02 -.320E-02 0.363E-02
   0.377E+02 0.148E+02 0.106E+03   -.402E+02 -.142E+02 -.113E+03   0.218E+01 -.518E+00 0.568E+01   -.333E-02 0.455E-02 0.302E-02
   -.105E+01 0.273E+01 0.102E+03   0.842E+00 -.282E+01 -.109E+03   0.179E+00 0.803E-01 0.606E+01   0.849E-03 -.210E-02 0.880E-03
   -.177E+02 -.322E+02 0.157E+03   0.169E+02 0.334E+02 -.166E+03   0.737E+00 -.102E+01 0.757E+01   -.816E-03 -.285E-02 0.147E-02
   -.436E+00 0.307E+02 0.128E+03   -.145E+01 -.313E+02 -.135E+03   0.166E+01 0.553E+00 0.555E+01   -.879E-03 0.210E-02 0.261E-02
   -.861E+01 0.696E+00 0.114E+03   0.854E+01 -.667E+00 -.121E+03   0.658E-01 -.194E-01 0.677E+01   0.262E-02 -.395E-02 0.107E-02
   -.196E+02 -.808E+01 -.133E+03   0.211E+02 0.861E+01 0.148E+03   -.125E+01 -.463E+00 -.128E+02   -.107E-02 0.106E-02 -.433E-03
   0.595E+01 0.645E+01 -.742E+02   -.581E+01 -.585E+01 0.791E+02   -.133E+00 -.515E+00 -.424E+01   0.230E-02 0.640E-03 0.642E-04
   0.119E+02 0.492E+01 -.881E+02   -.119E+02 -.615E+01 0.943E+02   0.130E-01 0.107E+01 -.542E+01   0.101E-02 0.777E-03 0.458E-02
   0.222E+02 -.724E+01 -.916E+02   -.231E+02 0.750E+01 0.997E+02   0.795E+00 -.221E+00 -.710E+01   -.291E-02 0.358E-03 0.419E-02
   -.511E+01 0.750E+01 -.915E+02   0.562E+01 -.728E+01 0.981E+02   -.453E+00 -.182E+00 -.583E+01   0.287E-02 -.307E-02 0.170E-02
   -.475E+01 -.287E+01 -.992E+02   0.510E+01 0.275E+01 0.107E+03   -.303E+00 0.103E+00 -.653E+01   -.137E-03 -.264E-02 0.234E-02
   0.160E+01 -.147E+02 -.640E+02   -.186E+01 0.161E+02 0.688E+02   0.224E+00 -.122E+01 -.421E+01   -.284E-03 0.905E-03 0.444E-02
   -.453E+01 0.103E+02 -.103E+03   0.450E+01 -.107E+02 0.111E+03   0.383E-01 0.393E+00 -.660E+01   -.936E-03 -.155E-03 -.211E-02
   -.692E+01 -.154E+02 -.116E+03   0.678E+01 0.168E+02 0.125E+03   0.106E+00 -.125E+01 -.781E+01   0.171E-02 -.307E-02 0.206E-02
   0.474E+02 -.325E+01 -.170E+03   -.491E+02 0.246E+01 0.180E+03   0.149E+01 0.687E+00 -.834E+01   -.113E-02 -.143E-02 0.281E-02
   0.304E+02 0.164E+02 -.158E+03   -.315E+02 -.155E+02 0.167E+03   0.937E+00 -.800E+00 -.765E+01   -.930E-03 0.248E-02 -.866E-03
   0.230E+02 -.324E+02 -.124E+03   -.232E+02 0.346E+02 0.132E+03   0.214E+00 -.195E+01 -.698E+01   0.146E-02 0.867E-03 0.736E-03
   0.923E+00 -.129E+02 -.103E+03   -.145E+01 0.131E+02 0.109E+03   0.465E+00 -.219E+00 -.529E+01   -.237E-02 0.101E-02 0.456E-03
   -.114E+01 0.878E+01 -.112E+03   0.118E+01 -.873E+01 0.120E+03   -.250E-01 -.445E-01 -.668E+01   -.125E-02 0.994E-03 -.260E-03
   -.625E+00 0.432E+00 -.103E+03   0.505E+00 -.180E+00 0.110E+03   0.987E-01 -.223E+00 -.610E+01   0.145E-02 0.589E-03 -.318E-02
   -.323E+02 0.127E+02 -.162E+03   0.319E+02 -.144E+02 0.170E+03   0.367E+00 0.151E+01 -.669E+01   0.318E-02 0.260E-03 -.615E-04
   -.308E+02 -.889E+00 -.128E+03   0.314E+02 0.280E+01 0.135E+03   -.531E+00 -.167E+01 -.555E+01   0.295E-02 0.183E-02 -.210E-02
   -.134E+02 -.359E+02 -.106E+03   0.128E+02 0.383E+02 0.112E+03   0.576E+00 -.210E+01 -.564E+01   0.204E-02 0.134E-02 -.726E-03
   0.749E+01 0.201E+02 0.135E+03   -.804E+01 -.216E+02 -.150E+03   0.489E+00 0.134E+01 0.128E+02   0.577E-03 -.304E-02 0.533E-02
   0.164E+02 -.294E+01 0.647E+02   -.181E+02 0.329E+01 -.696E+02   0.145E+01 -.299E+00 0.427E+01   -.176E-02 0.135E-02 -.867E-03
   0.625E+01 -.198E+02 0.920E+02   -.641E+01 0.206E+02 -.100E+03   0.134E+00 -.673E+00 0.708E+01   0.914E-03 -.274E-02 -.359E-03
   -.478E+01 -.113E+02 0.882E+02   0.599E+01 0.112E+02 -.944E+02   -.106E+01 0.756E-01 0.537E+01   0.804E-03 -.272E-02 -.985E-03
   0.193E+02 0.709E+01 0.116E+03   -.211E+02 -.693E+01 -.125E+03   0.159E+01 -.135E+00 0.776E+01   0.695E-03 0.182E-02 -.182E-02
   0.101E+01 0.599E+01 0.991E+02   -.692E+00 -.642E+01 -.107E+03   -.272E+00 0.381E+00 0.654E+01   -.108E-02 -.274E-02 -.109E-02
   -.529E+01 -.591E+01 0.730E+02   0.458E+01 0.576E+01 -.777E+02   0.622E+00 0.137E+00 0.416E+01   -.145E-02 -.345E-03 -.279E-03
   -.865E+01 0.621E+01 0.103E+03   0.886E+01 -.632E+01 -.111E+03   -.182E+00 0.103E+00 0.661E+01   -.138E-02 -.521E-03 -.228E-02
   -.861E+01 0.499E+01 0.909E+02   0.851E+01 -.545E+01 -.975E+02   0.801E-01 0.407E+00 0.579E+01   0.407E-02 -.210E-02 -.167E-03
 -----------------------------------------------------------------------------------------------
   0.272E+02 -.275E+02 -.711E+00   -.586E-13 0.590E-12 -.124E-11   -.108E+02 0.110E+02 0.152E+00   -.383E-02 -.433E-02 0.422E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02283      5.49241      2.37736        -0.000079      0.003175     -0.000613
      0.01300      9.19729      2.42667         0.006173      0.016027     -0.005974
      4.03589      1.89570      2.34723        -0.001920      0.009161     -0.003227
      3.79038      5.65504      2.39315        -0.000432     -0.000446      0.003587
      3.80003      9.43272      2.38999        -0.007684     -0.002407     -0.003362
      7.73374      1.89355      2.39643        -0.004448     -0.007102     -0.003580
      7.58466      5.65044      2.39107         0.009419      0.003796      0.006377
      7.57827      9.44570      2.38663         0.005856     -0.003855     -0.011523
     11.27778      0.04059      9.31479         0.008876      0.001283      0.007954
     11.29633      3.59724      0.06813         0.012574      0.012496     -0.009695
     -0.01279      7.46580     -0.01272        -0.000893     -0.009992     -0.008324
      3.77734     -0.00085     -0.00637        -0.006755     -0.000729     -0.014836
      3.76864      3.77597      9.55991         0.000542      0.005568      0.001126
      3.78704      7.55100      0.00380        -0.011952     -0.002790     -0.002873
      7.53161      0.00710      0.00266        -0.000684     -0.011259     -0.006719
      7.56036      3.77247     -0.01012         0.002410     -0.002183     -0.007611
      7.55277      7.55124      0.00935        -0.008292      0.007212      0.006108
      1.95914     11.26569      7.17754         0.002209     -0.003127      0.010854
      1.83459      3.87831      7.25386         0.008823     -0.004272     -0.001815
      1.89946      7.56414      7.21185        -0.003655      0.009514     -0.001235
      5.65999      0.00920      7.14227        -0.000733      0.000865      0.001681
      5.64949      3.79991      7.18954        -0.002416      0.008469      0.009643
      5.67768      7.55456      7.17856        -0.001417     -0.010241      0.003227
      9.34390      0.06219      7.10369         0.010326      0.008520      0.003306
      9.43924      3.77976      7.17739        -0.015083      0.001657      0.007103
      9.42905      7.56936      7.16518         0.006407     -0.004376      0.003336
      1.86907      1.94519      5.03938         0.001899      0.008491     -0.003672
      1.90730      5.69218      4.77682         0.000654     -0.018769     -0.007645
      1.90748      9.44591      4.78356         0.002140     -0.000722     -0.000224
      5.77438      1.91852      4.79107         0.006863      0.003373      0.006172
      5.68402      5.67353      4.76825        -0.000287     -0.000850      0.013484
      5.67859      9.43730      4.77270        -0.003330     -0.004226      0.000916
      9.63710      1.92626      4.70555        -0.002395     -0.000355      0.012466
      9.46896      5.66142      4.78619         0.001802      0.005722      0.004002
      9.45476      9.45930      4.79802         0.005820     -0.016640      0.006889
     11.28975      1.79843      0.10105        -0.004517     -0.011520      0.004311
     -0.00779      5.70865      0.35954        -0.005402      0.002927     -0.000998
     -0.00903      9.65330      0.64237         0.001320     -0.000540      0.004543
      3.79236      1.88895      0.36727        -0.000918      0.000874      0.003965
      3.79047      5.67326      0.41709        -0.009543      0.002695     -0.000831
      3.82323      9.44277      0.41699        -0.004523     -0.004265      0.006334
      7.59838      1.89104      0.40499         0.002263     -0.003119      0.003313
      7.56463      5.67375      0.41027        -0.000052      0.002842      0.007437
      7.53020      9.44301      0.41133        -0.000153     -0.003013      0.000204
      0.51347      0.53781      2.30156         0.009348      0.002944      0.008115
      0.06385      3.78477      1.90347         0.000602     -0.000344      0.007460
      0.01464      7.49654      2.00286         0.001940     -0.016835     -0.012075
      3.74622      0.02244      1.96621         0.000703     -0.004677     -0.006445
      3.73358      3.75991      1.97663        -0.001136     -0.008988     -0.002298
      3.76473      7.55941      1.98843        -0.003121      0.000048     -0.001459
      7.56498      0.00349      1.96333         0.002583      0.011201      0.002667
      7.58143      3.78102      1.97939         0.003869     -0.009717      0.002837
      7.58178      7.56081      1.98789        -0.001390     -0.005646      0.005710
      0.11540      1.93345      4.65910        -0.010811      0.000759      0.005303
      0.02253      5.62637      4.37511        -0.004147     -0.001250     -0.003473
      0.02019      9.43186      4.40960         0.005918      0.003118      0.008036
      3.56519      1.91363      4.12462         0.009343      0.002899     -0.013526
      3.79007      5.69585      4.36745         0.000542      0.005461     -0.005046
      3.78831      9.40463      4.36012        -0.003953      0.002187      0.003357
      7.52622      1.91624      4.42481         0.002677      0.002499     -0.001744
      7.55915      5.65843      4.36723         0.000938      0.005140     -0.004125
      7.55860      9.43984      4.36117        -0.002565     -0.000627      0.000029
      1.35940      1.38050      2.44908        -0.000921     -0.010060      0.007057
      1.90783      5.66177      2.81433         0.009031     -0.001706      0.000014
      1.88658      9.48625      2.81130         0.006363     -0.002687      0.004593
      5.73676      1.89258      2.78114        -0.001421     -0.000878      0.002055
      5.67188      5.65509      2.79051         0.008143     -0.008461     -0.006182
      5.67216      9.46619      2.79014        -0.000318     -0.000225     -0.001087
      9.44148      1.84292      2.87213         0.003046      0.000615     -0.010318
      9.45403      5.64427      2.79993        -0.009406      0.001589     -0.007728
      9.47211      9.50526      2.79973        -0.013507     -0.001348      0.007598
      1.95018     -0.00687      5.22955         0.002584     -0.004537     -0.003147
      1.95213      3.83155      5.26588         0.007574      0.000873      0.005433
      1.89470      7.55898      5.21242        -0.000445      0.005145      0.000893
      5.60645      0.01686      5.17031         0.002002      0.009361     -0.003025
      5.60140      3.78442      5.18184         0.005007     -0.009870     -0.000766
      5.67445      7.55593      5.19142        -0.002163      0.001664      0.004485
      9.44023      0.02315      5.16577         0.002550      0.006777     -0.001975
      9.43883      3.78775      5.19427         0.003109      0.003230     -0.001789
      9.45364      7.55567      5.18313        -0.003162      0.003748     -0.001669
      1.95110      1.90203      6.86817         0.004614      0.005413      0.006045
      1.88360      5.70846      6.81238        -0.005710     -0.001227      0.000091
      1.92459      9.42610      6.78269        -0.006299      0.000011     -0.012983
      5.64465      1.90421      6.74560         0.005138      0.005683     -0.011819
      5.68808      5.67143      6.75808        -0.007256      0.007354     -0.002012
      5.68345      9.44017      6.74991        -0.000796      0.000849     -0.005058
      9.43074      1.90147      6.79806         0.004642      0.005280     -0.004534
      9.44055      5.68190      6.76170         0.004295      0.000799      0.003789
      9.40368      9.44308      6.73976        -0.003040      0.002646     -0.002786
      1.91006     -0.04209      9.12932         0.001803      0.001342     -0.008521
      1.88053      3.79254      9.19033         0.002143     -0.003602     -0.003177
      1.89034      7.62419      9.18653        -0.005866     -0.002068     -0.006858
      5.66686      0.01883      9.14416         0.003602     -0.002583     -0.004967
      5.66844      3.77901      9.17350         0.005166      0.000151      0.001385
      5.67281      7.55991      9.16339        -0.009355     -0.003005      0.001632
      9.39292     11.27842      9.09176        -0.007713     -0.005185     -0.005960
      9.43502      3.79500      9.16154        -0.005469     -0.000360      0.000404
      9.44342      7.62721      9.17421        -0.001458     -0.003373      0.001358
      0.00100     11.27086      7.48901         0.002363      0.000686     -0.008009
     -0.00029      3.79772      7.55671         0.002246     -0.001791     -0.001687
      0.00208      7.57780      7.61206        -0.003832      0.006558      0.004204
      3.79921     11.29920      7.57468        -0.011277      0.006245      0.002469
      3.78271      3.82404      7.61597        -0.006993     -0.004916      0.009362
      3.78757      7.54199      7.60562         0.004285      0.004881      0.006808
      7.51614      0.02177      7.54305         0.008405      0.002953      0.003731
      7.54134      3.78254      7.59454         0.006881      0.006227      0.003015
      7.55758      7.54231      7.59793        -0.008734      0.001764      0.002738
 -----------------------------------------------------------------------------------
    total drift:                               -0.046079     -0.090726     -0.119958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28387329 eV

  energy  without entropy=    -1176.28387329  energy(sigma->0) =    -1176.28387329
 
 d Force = 0.1373334E-03[ 0.120E-03, 0.155E-03]  d Energy = 0.1357999E-03 0.153E-05
 d Force =-0.1177624E-02[-0.147E-02,-0.885E-03]  d Ewald  =-0.1180269E-02 0.265E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8139: real time    2.8245


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000136  1 .order   -0.000137   -0.000155   -0.000120
  (g-gl).g = 0.167E-03      g.g   = 0.374E-03  gl.gl    = 0.651E-03
 g(Force)  = 0.374E-03   g(Stress)= 0.000E+00 ortho     = 0.695E-04
 gamma     =   0.25661
 trial     =   0.39439
 opt step  =   1.57756  (harmonic =   1.76332) maximal distance =0.00091469
 next E    = -1176.284083   (d E  =  -0.00035)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0370: real time    0.0488
    FEWALD:  cpu time    0.0031: real time    0.0033

 real space projection operators:
  total allocation   :      26261.58 KBytes
  max/ min on nodes  :       2201.84       2179.69

    ORTHCH:  cpu time    0.3616: real time    0.3696
     LOOP+:  cpu time  370.6558: real time  376.5248


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3203
    SETDIJ:  cpu time    2.4056: real time    2.4328
     EDDAV:  cpu time   59.4091: real time   60.1636
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1175
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.2501: real time   63.0363

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1451574E-02  (-0.6846309E-02)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9818721 magnetization       0.0001908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.90591944
  -Hartree energ DENC   =    -26076.17826859
  -exchange      EXHF   =      2658.00386831
  -V(xc)+E(xc)   XCENC  =      3214.40225195
  PAW double counting   =    104462.52155429  -103502.12930911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81372200
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28242172 eV

  energy without entropy =    -1176.28242172  energy(sigma->0) =    -1176.28242172
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3181
    SETDIJ:  cpu time    2.4345: real time    2.4350
     EDDAV:  cpu time   57.7601: real time   58.5411
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1196: real time    0.1196
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.6344: real time   61.4164

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1510054E-02  (-0.8430315E-03)
 number of electron     851.9999974 magnetization      -0.0000000
 augmentation part      163.9824618 magnetization       0.0001840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.90591944
  -Hartree energ DENC   =    -26076.16337571
  -exchange      EXHF   =      2658.00751812
  -V(xc)+E(xc)   XCENC  =      3214.40213821
  PAW double counting   =    104461.79583659  -103501.41041462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82683779
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28393177 eV

  energy without entropy =    -1176.28393177  energy(sigma->0) =    -1176.28393177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3184
    SETDIJ:  cpu time    2.4880: real time    2.4945
     EDDAV:  cpu time   59.1995: real time   59.9733
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1186: real time    0.1186
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1263: real time   62.9071

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1201081E-03  (-0.8941241E-04)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9825827 magnetization       0.0001749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.90591944
  -Hartree energ DENC   =    -26076.15859354
  -exchange      EXHF   =      2658.00621826
  -V(xc)+E(xc)   XCENC  =      3214.40208030
  PAW double counting   =    104460.91864820  -103500.54006742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82354112
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28405188 eV

  energy without entropy =    -1176.28405188  energy(sigma->0) =    -1176.28405188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3209: real time    0.3215
    SETDIJ:  cpu time    2.4375: real time    2.4386
     EDDAV:  cpu time   59.4380: real time   60.1402
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.1973: real time   62.9011

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.3861525E-05  (-0.5940371E-05)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9825827 magnetization       0.0001749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.90591944
  -Hartree energ DENC   =    -26076.15345658
  -exchange      EXHF   =      2658.00477976
  -V(xc)+E(xc)   XCENC  =      3214.40181477
  PAW double counting   =    104460.42065476  -103500.04663460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82240956
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28404802 eV

  energy without entropy =    -1176.28404802  energy(sigma->0) =    -1176.28404802
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0906       2 -72.0752       3 -72.0767       4 -72.4826       5 -72.5161
       6 -72.0953       7 -72.4338       8 -72.4818       9 -72.0315      10 -72.0476
      11 -72.4187      12 -72.4949      13 -72.4313      14 -72.4991      15 -72.4543
      16 -72.4053      17 -72.4543      18 -72.4662      19 -72.3569      20 -72.4691
      21 -72.4717      22 -72.4679      23 -72.5176      24 -72.3617      25 -72.3769
      26 -72.4692      27 -72.0224      28 -72.4527      29 -72.4943      30 -72.4055
      31 -72.4550      32 -72.4985      33 -72.0452      34 -72.4045      35 -72.4294
      36 -63.8608      37 -64.1007      38 -64.1392      39 -64.1428      40 -64.1660
      41 -64.1791      42 -64.0784      43 -64.1039      44 -64.1124      45 -68.9176
      46 -63.8953      47 -64.6567      48 -64.1995      49 -64.1509      50 -64.1756
      51 -64.1331      52 -64.0899      53 -64.1196      54 -63.8660      55 -64.0824
      56 -64.1409      57 -64.1381      58 -64.1158      59 -64.1837      60 -64.1139
      61 -64.1048      62 -64.1657      63 -68.9174      64 -64.1340      65 -64.1959
      66 -64.6726      67 -64.1231      68 -64.1778      69 -63.8911      70 -64.0919
      71 -64.1515      72 -64.1997      73 -64.1436      74 -64.1363      75 -64.1727
      76 -64.1466      77 -64.1549      78 -64.1132      79 -64.0280      80 -64.0772
      81 -64.4224      82 -64.2432      83 -64.3172      84 -64.1984      85 -64.1688
      86 -64.1881      87 -63.9729      88 -64.0603      89 -64.0961      90 -64.1979
      91 -64.1104      92 -64.1779      93 -64.1283      94 -64.0875      95 -64.1504
      96 -64.1516      97 -64.0266      98 -64.1384      99 -64.4269     100 -63.9862
     101 -64.1968     102 -64.3228     103 -64.0912     104 -64.1814     105 -64.2503
     106 -64.0624     107 -64.1722
 
 
 
 E-fermi :   2.3966     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966272865

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4897      1.00000
      2     -58.4797      1.00000
      3     -58.4665      1.00000
      4     -58.4661      1.00000
      5     -58.4611      1.00000
      6     -58.4565      1.00000
      7     -58.4450      1.00000
      8     -58.4448      1.00000
      9     -58.4440      1.00000
     10     -58.4384      1.00000
     11     -58.4362      1.00000
     12     -58.4321      1.00000
     13     -58.4318      1.00000
     14     -58.4153      1.00000
     15     -58.4136      1.00000
     16     -58.4116      1.00000
     17     -58.4104      1.00000
     18     -58.3980      1.00000
     19     -58.3946      1.00000
     20     -58.3930      1.00000
     21     -58.3920      1.00000
     22     -58.3886      1.00000
     23     -58.3647      1.00000
     24     -58.3639      1.00000
     25     -58.3381      1.00000
     26     -58.3337      1.00000
     27     -58.3297      1.00000
     28     -58.1263      1.00000
     29     -58.1253      1.00000
     30     -58.0938      1.00000
     31     -58.0908      1.00000
     32     -58.0689      1.00000
     33     -58.0616      1.00000
     34     -58.0294      1.00000
     35     -58.0290      1.00000
     36     -33.3132      1.00000
     37     -33.2905      1.00000
     38     -33.2788      1.00000
     39     -33.2613      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2339      1.00000
     43     -33.2293      1.00000
     44     -33.2100      1.00000
     45     -33.2089      1.00000
     46     -33.2051      1.00000
     47     -33.2037      1.00000
     48     -33.1999      1.00000
     49     -33.1919      1.00000
     50     -33.1842      1.00000
     51     -33.1708      1.00000
     52     -33.1641      1.00000
     53     -33.1601      1.00000
     54     -33.1497      1.00000
     55     -33.1402      1.00000
     56     -33.1329      1.00000
     57     -33.1222      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1086      1.00000
     62     -33.0982      1.00000
     63     -33.0918      1.00000
     64     -33.0907      1.00000
     65     -33.0858      1.00000
     66     -33.0830      1.00000
     67     -33.0714      1.00000
     68     -33.0700      1.00000
     69     -33.0695      1.00000
     70     -33.0645      1.00000
     71     -33.0641      1.00000
     72     -33.0516      1.00000
     73     -33.0511      1.00000
     74     -33.0487      1.00000
     75     -33.0453      1.00000
     76     -33.0390      1.00000
     77     -33.0380      1.00000
     78     -33.0337      1.00000
     79     -33.0297      1.00000
     80     -33.0271      1.00000
     81     -33.0230      1.00000
     82     -33.0225      1.00000
     83     -33.0145      1.00000
     84     -33.0111      1.00000
     85     -33.0074      1.00000
     86     -32.9992      1.00000
     87     -32.9974      1.00000
     88     -32.9923      1.00000
     89     -32.9918      1.00000
     90     -32.9871      1.00000
     91     -32.9784      1.00000
     92     -32.9709      1.00000
     93     -32.9666      1.00000
     94     -32.9595      1.00000
     95     -32.9574      1.00000
     96     -32.9482      1.00000
     97     -32.9482      1.00000
     98     -32.9432      1.00000
     99     -32.9421      1.00000
    100     -32.9357      1.00000
    101     -32.9304      1.00000
    102     -32.9234      1.00000
    103     -32.9181      1.00000
    104     -32.9152      1.00000
    105     -32.9130      1.00000
    106     -32.9048      1.00000
    107     -32.9034      1.00000
    108     -32.9006      1.00000
    109     -32.8884      1.00000
    110     -32.8868      1.00000
    111     -32.8838      1.00000
    112     -32.8807      1.00000
    113     -32.8779      1.00000
    114     -32.8678      1.00000
    115     -32.8634      1.00000
    116     -32.8578      1.00000
    117     -32.8567      1.00000
    118     -32.8494      1.00000
    119     -32.8445      1.00000
    120     -32.8187      1.00000
    121     -32.7916      1.00000
    122     -32.7718      1.00000
    123     -32.7694      1.00000
    124     -32.7650      1.00000
    125     -32.7151      1.00000
    126     -32.7136      1.00000
    127     -32.6973      1.00000
    128     -32.6934      1.00000
    129     -32.6922      1.00000
    130     -32.6838      1.00000
    131     -32.6784      1.00000
    132     -32.6743      1.00000
    133     -32.6715      1.00000
    134     -32.6635      1.00000
    135     -32.6373      1.00000
    136     -32.6307      1.00000
    137     -32.6138      1.00000
    138     -32.6005      1.00000
    139     -32.5690      1.00000
    140     -32.5632      1.00000
    141     -26.5884      1.00000
    142     -17.1676      1.00000
    143     -16.8083      1.00000
    144     -16.7990      1.00000
    145     -16.7680      1.00000
    146     -16.7018      1.00000
    147     -16.5834      1.00000
    148     -16.5729      1.00000
    149     -16.5219      1.00000
    150     -16.4994      1.00000
    151     -16.4658      1.00000
    152     -16.4265      1.00000
    153     -16.2787      1.00000
    154     -16.2362      1.00000
    155     -16.2204      1.00000
    156     -16.1220      1.00000
    157     -16.0985      1.00000
    158     -16.0497      1.00000
    159     -15.9801      1.00000
    160     -15.9696      1.00000
    161     -15.9614      1.00000
    162     -15.9533      1.00000
    163     -15.9515      1.00000
    164     -15.9453      1.00000
    165     -15.9087      1.00000
    166     -15.9063      1.00000
    167     -15.8971      1.00000
    168     -15.8833      1.00000
    169     -15.8723      1.00000
    170     -15.8643      1.00000
    171     -15.8561      1.00000
    172     -15.8472      1.00000
    173     -15.8415      1.00000
    174     -15.8301      1.00000
    175     -15.8102      1.00000
    176     -15.8053      1.00000
    177     -15.7799      1.00000
    178     -15.7516      1.00000
    179     -15.6980      1.00000
    180     -15.6663      1.00000
    181     -15.6600      1.00000
    182     -15.6476      1.00000
    183     -15.6393      1.00000
    184     -15.6324      1.00000
    185     -15.6294      1.00000
    186     -15.6058      1.00000
    187     -15.5770      1.00000
    188     -15.5621      1.00000
    189     -15.5546      1.00000
    190     -15.5431      1.00000
    191     -15.5314      1.00000
    192     -15.5263      1.00000
    193     -15.5159      1.00000
    194     -15.4984      1.00000
    195     -15.4836      1.00000
    196     -15.4757      1.00000
    197     -15.4649      1.00000
    198     -15.4577      1.00000
    199     -15.4462      1.00000
    200     -15.4381      1.00000
    201     -15.4295      1.00000
    202     -15.4107      1.00000
    203     -15.4007      1.00000
    204     -15.3714      1.00000
    205     -15.3468      1.00000
    206     -15.3327      1.00000
    207     -15.3031      1.00000
    208     -15.1682      1.00000
    209     -15.1053      1.00000
    210     -15.0730      1.00000
    211     -15.0425      1.00000
    212     -13.2814      1.00000
    213      -6.4710      1.00000
    214      -6.1022      1.00000
    215      -4.3118      1.00000
    216      -3.0485      1.00000
    217      -3.0159      1.00000
    218      -3.0142      1.00000
    219      -2.9836      1.00000
    220      -2.9782      1.00000
    221      -2.9680      1.00000
    222      -2.9656      1.00000
    223      -2.9564      1.00000
    224      -2.9227      1.00000
    225      -2.9030      1.00000
    226      -2.9005      1.00000
    227      -2.8866      1.00000
    228      -2.8485      1.00000
    229      -2.8463      1.00000
    230      -2.8414      1.00000
    231      -2.8023      1.00000
    232      -2.7695      1.00000
    233      -2.7468      1.00000
    234      -2.7313      1.00000
    235      -2.6412      1.00000
    236      -2.5103      1.00000
    237      -2.5004      1.00000
    238      -2.4293      1.00000
    239      -2.3726      1.00000
    240      -2.3700      1.00000
    241      -2.3243      1.00000
    242      -2.3182      1.00000
    243      -2.2634      1.00000
    244      -2.1691      1.00000
    245      -2.1476      1.00000
    246      -2.1338      1.00000
    247      -2.0910      1.00000
    248      -1.9841      1.00000
    249      -1.9794      1.00000
    250      -1.9772      1.00000
    251      -1.9326      1.00000
    252      -1.9292      1.00000
    253      -1.9202      1.00000
    254      -1.9116      1.00000
    255      -1.9065      1.00000
    256      -1.9022      1.00000
    257      -1.8871      1.00000
    258      -1.8814      1.00000
    259      -1.8647      1.00000
    260      -1.8568      1.00000
    261      -1.8311      1.00000
    262      -1.8114      1.00000
    263      -1.7807      1.00000
    264      -1.7786      1.00000
    265      -1.7604      1.00000
    266      -1.7434      1.00000
    267      -1.7187      1.00000
    268      -1.7107      1.00000
    269      -1.7012      1.00000
    270      -1.6631      1.00000
    271      -1.6513      1.00000
    272      -1.6403      1.00000
    273      -1.6399      1.00000
    274      -1.6086      1.00000
    275      -1.5946      1.00000
    276      -1.5755      1.00000
    277      -1.5637      1.00000
    278      -1.4587      1.00000
    279      -1.4381      1.00000
    280      -1.4227      1.00000
    281      -1.4123      1.00000
    282      -1.3613      1.00000
    283      -1.3540      1.00000
    284      -1.3196      1.00000
    285      -1.2961      1.00000
    286      -1.2912      1.00000
    287      -1.2619      1.00000
    288      -1.2564      1.00000
    289      -1.2317      1.00000
    290      -1.2245      1.00000
    291      -1.2174      1.00000
    292      -1.2111      1.00000
    293      -1.1837      1.00000
    294      -1.1749      1.00000
    295      -1.1562      1.00000
    296      -1.1480      1.00000
    297      -1.1292      1.00000
    298      -1.1242      1.00000
    299      -1.1090      1.00000
    300      -1.1001      1.00000
    301      -1.0825      1.00000
    302      -1.0779      1.00000
    303      -1.0630      1.00000
    304      -1.0539      1.00000
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    306      -1.0230      1.00000
    307      -1.0173      1.00000
    308      -0.9946      1.00000
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    547       9.5320      0.00000
    548       9.6900      0.00000
    549       9.7127      0.00000
    550       9.7863      0.00000
    551       9.8203      0.00000
    552       9.8258      0.00000
    553       9.8494      0.00000
    554       9.8888      0.00000
    555       9.9006      0.00000
    556       9.9180      0.00000
    557       9.9376      0.00000
    558       9.9623      0.00000
    559       9.9833      0.00000
    560      10.0130      0.00000
    561      10.0646      0.00000
    562      10.0676      0.00000
    563      10.0945      0.00000
    564      10.1431      0.00000
    565      10.1607      0.00000
    566      10.1979      0.00000
    567      10.2136      0.00000
    568      10.2274      0.00000
 Fermi energy:         2.3966272865

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4897      1.00000
      2     -58.4797      1.00000
      3     -58.4665      1.00000
      4     -58.4661      1.00000
      5     -58.4611      1.00000
      6     -58.4565      1.00000
      7     -58.4450      1.00000
      8     -58.4448      1.00000
      9     -58.4440      1.00000
     10     -58.4384      1.00000
     11     -58.4363      1.00000
     12     -58.4321      1.00000
     13     -58.4318      1.00000
     14     -58.4153      1.00000
     15     -58.4136      1.00000
     16     -58.4116      1.00000
     17     -58.4104      1.00000
     18     -58.3985      1.00000
     19     -58.3945      1.00000
     20     -58.3930      1.00000
     21     -58.3920      1.00000
     22     -58.3880      1.00000
     23     -58.3648      1.00000
     24     -58.3639      1.00000
     25     -58.3380      1.00000
     26     -58.3338      1.00000
     27     -58.3297      1.00000
     28     -58.1271      1.00000
     29     -58.1245      1.00000
     30     -58.0952      1.00000
     31     -58.0893      1.00000
     32     -58.0702      1.00000
     33     -58.0603      1.00000
     34     -58.0314      1.00000
     35     -58.0272      1.00000
     36     -33.3132      1.00000
     37     -33.2905      1.00000
     38     -33.2788      1.00000
     39     -33.2613      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2339      1.00000
     43     -33.2293      1.00000
     44     -33.2100      1.00000
     45     -33.2089      1.00000
     46     -33.2051      1.00000
     47     -33.2036      1.00000
     48     -33.1999      1.00000
     49     -33.1919      1.00000
     50     -33.1842      1.00000
     51     -33.1708      1.00000
     52     -33.1641      1.00000
     53     -33.1601      1.00000
     54     -33.1497      1.00000
     55     -33.1402      1.00000
     56     -33.1329      1.00000
     57     -33.1223      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1086      1.00000
     62     -33.0983      1.00000
     63     -33.0918      1.00000
     64     -33.0907      1.00000
     65     -33.0858      1.00000
     66     -33.0830      1.00000
     67     -33.0714      1.00000
     68     -33.0700      1.00000
     69     -33.0695      1.00000
     70     -33.0645      1.00000
     71     -33.0641      1.00000
     72     -33.0516      1.00000
     73     -33.0511      1.00000
     74     -33.0487      1.00000
     75     -33.0453      1.00000
     76     -33.0390      1.00000
     77     -33.0380      1.00000
     78     -33.0337      1.00000
     79     -33.0297      1.00000
     80     -33.0271      1.00000
     81     -33.0230      1.00000
     82     -33.0225      1.00000
     83     -33.0145      1.00000
     84     -33.0111      1.00000
     85     -33.0075      1.00000
     86     -32.9993      1.00000
     87     -32.9974      1.00000
     88     -32.9922      1.00000
     89     -32.9919      1.00000
     90     -32.9871      1.00000
     91     -32.9784      1.00000
     92     -32.9709      1.00000
     93     -32.9666      1.00000
     94     -32.9595      1.00000
     95     -32.9574      1.00000
     96     -32.9482      1.00000
     97     -32.9482      1.00000
     98     -32.9432      1.00000
     99     -32.9421      1.00000
    100     -32.9357      1.00000
    101     -32.9304      1.00000
    102     -32.9234      1.00000
    103     -32.9181      1.00000
    104     -32.9151      1.00000
    105     -32.9130      1.00000
    106     -32.9048      1.00000
    107     -32.9033      1.00000
    108     -32.9006      1.00000
    109     -32.8883      1.00000
    110     -32.8868      1.00000
    111     -32.8838      1.00000
    112     -32.8808      1.00000
    113     -32.8779      1.00000
    114     -32.8679      1.00000
    115     -32.8634      1.00000
    116     -32.8578      1.00000
    117     -32.8567      1.00000
    118     -32.8494      1.00000
    119     -32.8445      1.00000
    120     -32.8187      1.00000
    121     -32.7920      1.00000
    122     -32.7717      1.00000
    123     -32.7694      1.00000
    124     -32.7648      1.00000
    125     -32.7152      1.00000
    126     -32.7136      1.00000
    127     -32.6979      1.00000
    128     -32.6933      1.00000
    129     -32.6918      1.00000
    130     -32.6840      1.00000
    131     -32.6783      1.00000
    132     -32.6742      1.00000
    133     -32.6714      1.00000
    134     -32.6634      1.00000
    135     -32.6377      1.00000
    136     -32.6303      1.00000
    137     -32.6138      1.00000
    138     -32.6004      1.00000
    139     -32.5688      1.00000
    140     -32.5634      1.00000
    141     -26.5879      1.00000
    142     -17.1676      1.00000
    143     -16.8083      1.00000
    144     -16.7990      1.00000
    145     -16.7680      1.00000
    146     -16.7018      1.00000
    147     -16.5834      1.00000
    148     -16.5728      1.00000
    149     -16.5219      1.00000
    150     -16.4994      1.00000
    151     -16.4659      1.00000
    152     -16.4263      1.00000
    153     -16.2786      1.00000
    154     -16.2362      1.00000
    155     -16.2204      1.00000
    156     -16.1220      1.00000
    157     -16.0985      1.00000
    158     -16.0497      1.00000
    159     -15.9799      1.00000
    160     -15.9697      1.00000
    161     -15.9615      1.00000
    162     -15.9526      1.00000
    163     -15.9520      1.00000
    164     -15.9453      1.00000
    165     -15.9087      1.00000
    166     -15.9063      1.00000
    167     -15.8971      1.00000
    168     -15.8832      1.00000
    169     -15.8722      1.00000
    170     -15.8644      1.00000
    171     -15.8561      1.00000
    172     -15.8474      1.00000
    173     -15.8414      1.00000
    174     -15.8302      1.00000
    175     -15.8103      1.00000
    176     -15.8052      1.00000
    177     -15.7798      1.00000
    178     -15.7516      1.00000
    179     -15.6982      1.00000
    180     -15.6664      1.00000
    181     -15.6600      1.00000
    182     -15.6474      1.00000
    183     -15.6393      1.00000
    184     -15.6323      1.00000
    185     -15.6296      1.00000
    186     -15.6058      1.00000
    187     -15.5770      1.00000
    188     -15.5618      1.00000
    189     -15.5545      1.00000
    190     -15.5434      1.00000
    191     -15.5312      1.00000
    192     -15.5265      1.00000
    193     -15.5159      1.00000
    194     -15.4983      1.00000
    195     -15.4836      1.00000
    196     -15.4757      1.00000
    197     -15.4649      1.00000
    198     -15.4576      1.00000
    199     -15.4461      1.00000
    200     -15.4381      1.00000
    201     -15.4294      1.00000
    202     -15.4111      1.00000
    203     -15.4006      1.00000
    204     -15.3714      1.00000
    205     -15.3466      1.00000
    206     -15.3328      1.00000
    207     -15.3032      1.00000
    208     -15.1682      1.00000
    209     -15.1069      1.00000
    210     -15.0722      1.00000
    211     -15.0425      1.00000
    212     -13.2807      1.00000
    213      -6.4776      1.00000
    214      -6.1035      1.00000
    215      -4.3010      1.00000
    216      -3.0486      1.00000
    217      -3.0159      1.00000
    218      -3.0142      1.00000
    219      -2.9841      1.00000
    220      -2.9780      1.00000
    221      -2.9678      1.00000
    222      -2.9658      1.00000
    223      -2.9563      1.00000
    224      -2.9228      1.00000
    225      -2.9031      1.00000
    226      -2.9004      1.00000
    227      -2.8866      1.00000
    228      -2.8484      1.00000
    229      -2.8463      1.00000
    230      -2.8414      1.00000
    231      -2.8024      1.00000
    232      -2.7695      1.00000
    233      -2.7469      1.00000
    234      -2.7312      1.00000
    235      -2.6412      1.00000
    236      -2.5110      1.00000
    237      -2.4998      1.00000
    238      -2.4294      1.00000
    239      -2.3727      1.00000
    240      -2.3698      1.00000
    241      -2.3241      1.00000
    242      -2.3183      1.00000
    243      -2.2630      1.00000
    244      -2.1692      1.00000
    245      -2.1478      1.00000
    246      -2.1333      1.00000
    247      -2.0915      1.00000
    248      -1.9837      1.00000
    249      -1.9790      1.00000
    250      -1.9774      1.00000
    251      -1.9324      1.00000
    252      -1.9290      1.00000
    253      -1.9204      1.00000
    254      -1.9114      1.00000
    255      -1.9060      1.00000
    256      -1.9021      1.00000
    257      -1.8872      1.00000
    258      -1.8814      1.00000
    259      -1.8647      1.00000
    260      -1.8567      1.00000
    261      -1.8311      1.00000
    262      -1.8113      1.00000
    263      -1.7809      1.00000
    264      -1.7783      1.00000
    265      -1.7605      1.00000
    266      -1.7433      1.00000
    267      -1.7187      1.00000
    268      -1.7106      1.00000
    269      -1.7014      1.00000
    270      -1.6634      1.00000
    271      -1.6512      1.00000
    272      -1.6406      1.00000
    273      -1.6390      1.00000
    274      -1.6087      1.00000
    275      -1.5944      1.00000
    276      -1.5752      1.00000
    277      -1.5644      1.00000
    278      -1.4591      1.00000
    279      -1.4377      1.00000
    280      -1.4232      1.00000
    281      -1.4120      1.00000
    282      -1.3611      1.00000
    283      -1.3544      1.00000
    284      -1.3196      1.00000
    285      -1.2959      1.00000
    286      -1.2912      1.00000
    287      -1.2619      1.00000
    288      -1.2565      1.00000
    289      -1.2316      1.00000
    290      -1.2249      1.00000
    291      -1.2169      1.00000
    292      -1.2114      1.00000
    293      -1.1837      1.00000
    294      -1.1748      1.00000
    295      -1.1561      1.00000
    296      -1.1482      1.00000
    297      -1.1283      1.00000
    298      -1.1253      1.00000
    299      -1.1085      1.00000
    300      -1.1005      1.00000
    301      -1.0826      1.00000
    302      -1.0776      1.00000
    303      -1.0626      1.00000
    304      -1.0542      1.00000
    305      -1.0376      1.00000
    306      -1.0206      1.00000
    307      -1.0200      1.00000
    308      -0.9947      1.00000
    309      -0.9731      1.00000
    310      -0.9554      1.00000
    311      -0.9523      1.00000
    312      -0.9488      1.00000
    313      -0.9483      1.00000
    314      -0.9124      1.00000
    315      -0.9075      1.00000
    316      -0.8991      1.00000
    317      -0.8390      1.00000
    318      -0.8176      1.00000
    319      -0.7977      1.00000
    320      -0.7549      1.00000
    321      -0.7121      1.00000
    322      -0.7095      1.00000
    323      -0.6312      1.00000
    324      -0.5976      1.00000
    325      -0.5486      1.00000
    326      -0.5267      1.00000
    327      -0.4904      1.00000
    328      -0.3464      1.00000
    329      -0.2858      1.00000
    330      -0.2363      1.00000
    331      -0.2195      1.00000
    332      -0.2009      1.00000
    333      -0.1667      1.00000
    334      -0.1354      1.00000
    335      -0.1248      1.00000
    336      -0.1025      1.00000
    337      -0.1008      1.00000
    338      -0.0856      1.00000
    339      -0.0670      1.00000
    340      -0.0458      1.00000
    341      -0.0403      1.00000
    342      -0.0341      1.00000
    343      -0.0269      1.00000
    344      -0.0157      1.00000
    345       0.0606      1.00000
    346       0.0726      1.00000
    347       0.1169      1.00000
    348       0.1429      1.00000
    349       0.1700      1.00000
    350       0.2877      1.00000
    351       0.3358      1.00000
    352       0.3545      1.00000
    353       0.3798      1.00000
    354       0.4018      1.00000
    355       0.4132      1.00000
    356       0.4444      1.00000
    357       0.4623      1.00000
    358       0.4900      1.00000
    359       0.4921      1.00000
    360       0.5386      1.00000
    361       0.5502      1.00000
    362       0.5598      1.00000
    363       0.5931      1.00000
    364       0.6299      1.00000
    365       0.6485      1.00000
    366       0.6673      1.00000
    367       0.6885      1.00000
    368       0.7166      1.00000
    369       0.7249      1.00000
    370       0.7487      1.00000
    371       0.7807      1.00000
    372       0.7997      1.00000
    373       0.8276      1.00000
    374       0.8448      1.00000
    375       0.9285      1.00000
    376       0.9355      1.00000
    377       0.9906      1.00000
    378       1.0338      1.00000
    379       1.0662      1.00000
    380       1.0770      1.00000
    381       1.0875      1.00000
    382       1.1338      1.00000
    383       1.1611      1.00000
    384       1.1832      1.00000
    385       1.1935      1.00000
    386       1.2208      1.00000
    387       1.2454      1.00000
    388       1.2636      1.00000
    389       1.2966      1.00000
    390       1.2984      1.00000
    391       1.3125      1.00000
    392       1.3243      1.00000
    393       1.3644      1.00000
    394       1.3699      1.00000
    395       1.3720      1.00000
    396       1.3914      1.00000
    397       1.3948      1.00000
    398       1.4002      1.00000
    399       1.4158      1.00000
    400       1.4235      1.00000
    401       1.4388      1.00000
    402       1.4450      1.00000
    403       1.4511      1.00000
    404       1.4855      1.00000
    405       1.5099      1.00000
    406       1.5457      1.00000
    407       1.5623      1.00000
    408       1.5922      1.00000
    409       1.6228      1.00000
    410       1.6486      1.00000
    411       1.6630      1.00000
    412       1.6780      1.00000
    413       1.7795      1.00000
    414       1.8634      1.00000
    415       1.9058      1.00000
    416       1.9422      1.00000
    417       1.9615      1.00000
    418       1.9750      1.00000
    419       1.9835      1.00000
    420       1.9896      1.00000
    421       2.0072      1.00000
    422       2.0264      1.00000
    423       2.0858      1.00000
    424       2.1323      1.00000
    425       2.1385      1.00000
    426       2.1576      1.00000
    427       5.0404      0.00000
    428       6.0198      0.00000
    429       6.3600      0.00000
    430       6.4568      0.00000
    431       6.7502      0.00000
    432       6.8928      0.00000
    433       6.9073      0.00000
    434       6.9259      0.00000
    435       6.9500      0.00000
    436       6.9595      0.00000
    437       6.9662      0.00000
    438       6.9767      0.00000
    439       6.9915      0.00000
    440       7.0572      0.00000
    441       7.0897      0.00000
    442       7.0943      0.00000
    443       7.1004      0.00000
    444       7.1125      0.00000
    445       7.1155      0.00000
    446       7.1324      0.00000
    447       7.1387      0.00000
    448       7.1531      0.00000
    449       7.1551      0.00000
    450       7.1747      0.00000
    451       7.1893      0.00000
    452       7.1990      0.00000
    453       7.2087      0.00000
    454       7.2269      0.00000
    455       7.2617      0.00000
    456       7.2665      0.00000
    457       7.2736      0.00000
    458       7.2762      0.00000
    459       7.2905      0.00000
    460       7.3061      0.00000
    461       7.3242      0.00000
    462       7.3526      0.00000
    463       7.3600      0.00000
    464       7.3886      0.00000
    465       7.3983      0.00000
    466       7.4253      0.00000
    467       7.4325      0.00000
    468       7.4414      0.00000
    469       7.4659      0.00000
    470       7.4706      0.00000
    471       7.4880      0.00000
    472       7.5082      0.00000
    473       7.5116      0.00000
    474       7.5395      0.00000
    475       7.5543      0.00000
    476       7.5614      0.00000
    477       7.5750      0.00000
    478       7.5954      0.00000
    479       7.6048      0.00000
    480       7.6094      0.00000
    481       7.6221      0.00000
    482       7.6277      0.00000
    483       7.6649      0.00000
    484       7.6743      0.00000
    485       7.6898      0.00000
    486       7.7193      0.00000
    487       7.7376      0.00000
    488       7.7637      0.00000
    489       7.7794      0.00000
    490       7.8673      0.00000
    491       7.8747      0.00000
    492       7.8799      0.00000
    493       7.8854      0.00000
    494       7.9104      0.00000
    495       7.9179      0.00000
    496       7.9529      0.00000
    497       7.9624      0.00000
    498       7.9676      0.00000
    499       7.9814      0.00000
    500       7.9928      0.00000
    501       8.0166      0.00000
    502       8.0407      0.00000
    503       8.0570      0.00000
    504       8.1065      0.00000
    505       8.1688      0.00000
    506       8.2443      0.00000
    507       8.2808      0.00000
    508       8.2874      0.00000
    509       8.3011      0.00000
    510       8.3425      0.00000
    511       8.3445      0.00000
    512       8.3793      0.00000
    513       8.3826      0.00000
    514       8.3872      0.00000
    515       8.4075      0.00000
    516       8.4290      0.00000
    517       8.4594      0.00000
    518       8.4746      0.00000
    519       8.4832      0.00000
    520       8.5048      0.00000
    521       8.5752      0.00000
    522       8.5949      0.00000
    523       8.5959      0.00000
    524       8.6549      0.00000
    525       8.6604      0.00000
    526       8.7340      0.00000
    527       8.8285      0.00000
    528       8.8456      0.00000
    529       8.8787      0.00000
    530       8.9011      0.00000
    531       8.9490      0.00000
    532       8.9824      0.00000
    533       9.0095      0.00000
    534       9.0266      0.00000
    535       9.0553      0.00000
    536       9.1117      0.00000
    537       9.1541      0.00000
    538       9.1918      0.00000
    539       9.1945      0.00000
    540       9.2211      0.00000
    541       9.2332      0.00000
    542       9.2628      0.00000
    543       9.2731      0.00000
    544       9.3511      0.00000
    545       9.3624      0.00000
    546       9.4997      0.00000
    547       9.5314      0.00000
    548       9.6905      0.00000
    549       9.7126      0.00000
    550       9.7856      0.00000
    551       9.8223      0.00000
    552       9.8244      0.00000
    553       9.8509      0.00000
    554       9.8884      0.00000
    555       9.9004      0.00000
    556       9.9189      0.00000
    557       9.9373      0.00000
    558       9.9621      0.00000
    559       9.9837      0.00000
    560      10.0128      0.00000
    561      10.0645      0.00000
    562      10.0676      0.00000
    563      10.0946      0.00000
    564      10.1434      0.00000
    565      10.1601      0.00000
    566      10.1978      0.00000
    567      10.2137      0.00000
    568      10.2280      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.001
 -0.001  -0.000  -0.001  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.046   0.516  -0.293   0.009  -0.314   0.029  -0.322   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.033   0.056  -0.005   0.301  -0.006   0.019  -0.033
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.013  -0.035  -0.007   0.007
 -0.003  -0.046   0.005   0.002   0.020   0.030   0.010   0.045   3.162  -0.069   0.079   0.585   0.178  -1.888   0.041  -0.054
  0.037   0.516  -0.081   0.001   0.002  -0.453  -0.033   0.012  -0.069   4.294  -0.604  -0.050  -1.329   0.041  -2.672   0.376
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.056  -0.010   0.079  -0.604   8.542   0.053   0.522  -0.055   0.373  -5.563
 -0.000   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.050   0.053   3.257   0.059  -0.373   0.030  -0.037
 -0.032  -0.314   0.093   0.062  -0.003   0.452   0.301  -0.013   0.178  -1.329   0.522   0.059  10.447  -0.122   0.864  -0.361
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.888   0.041  -0.055  -0.373  -0.122   1.132  -0.026   0.038
 -0.034  -0.322   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.041  -2.672   0.373   0.030   0.864  -0.026   1.689  -0.245
  0.014   0.193  -0.036  -0.015   0.002  -0.132  -0.033   0.007  -0.054   0.376  -5.563  -0.037  -0.361   0.038  -0.245   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.030  -0.037  -2.069  -0.039   0.242  -0.019   0.026
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.009  -0.122   0.861  -0.363  -0.039  -6.924   0.085  -0.579   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.617  10.166
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.314   1.674  10.223
   11        2.231   6.302   1.673  10.205
   12        2.230   6.320   1.626  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.170
   29        2.230   6.320   1.627  10.177
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.167
   33        2.235   6.315   1.675  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.124
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.346   0.000   4.965
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.148
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.552   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.128
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.295  57.817 725.943



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1215: real time    0.1235
    FORLOC:  cpu time    0.0326: real time    0.0333
    FORHF :  cpu time  115.4142: real time  117.0089
    FORNL :  cpu time    0.9036: real time    0.9420
    STRESS:  cpu time    2.5915: real time    2.6865
    FORCOR:  cpu time    0.3508: real time    8.5831
    FORHAR:  cpu time    0.0454: real time    0.0455
    MIXING:  cpu time    0.0016: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.61310-21476.12112-14973.69238   210.47868   312.72029   305.01281
  Hartree  7278.64737  7281.37902 11516.10810    88.48572   194.11090   190.26891
  E(xc)   -3311.04087 -3311.04406 -3309.94324     0.37507     0.23116     0.22107
  Local     -84.25463   -88.08364-10771.81519  -275.55744  -498.71391  -487.49393
  n-local -1039.50038 -1039.41197 -1036.38436    -2.50324    -2.46702    -2.47880
  augment  2306.37530  2306.34095  2302.11456    -1.31908     0.28577     0.30430
  Kinetic 15836.40949 15836.26720 15789.39355   -19.29350    -4.05391    -3.68604
  Fock    -2681.59022 -2681.43016 -2681.27264    -0.65737    -1.04148    -1.04637
  -------------------------------------------------------------------------------------
  Total      -2.32381    -2.86054     3.75164     0.00883     1.07180     1.10196
  in kB      -3.03232    -3.73269     4.89547     0.01153     1.39859     1.43793
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.887E+02 -.395E+01   0.113E+02 -.895E+02 0.423E+01   0.903E-01 -.267E+01 -.542E+00   0.395E-02 0.817E-03 -.307E-02
   0.148E+02 -.192E+03 0.168E+02   -.150E+02 0.190E+03 -.182E+02   -.561E-01 -.206E+01 -.157E+01   -.335E-02 -.227E-01 0.307E-03
   0.191E+03 -.158E+02 -.182E+02   -.189E+03 0.159E+02 0.197E+02   0.203E+01 0.430E-01 0.153E+01   -.740E-02 0.107E-02 0.301E-02
   0.314E+02 0.532E+02 0.183E+01   -.314E+02 -.532E+02 -.181E+01   0.550E-01 -.169E-01 0.966E-01   -.908E-02 -.846E-03 -.133E-02
   0.447E+02 -.447E+02 0.557E+00   -.444E+02 0.445E+02 -.564E+00   0.324E+00 -.291E+00 0.382E-01   0.108E-03 -.545E-02 -.824E-03
   -.898E+02 0.100E+02 0.169E+01   0.906E+02 -.100E+02 -.209E+01   0.258E+01 -.442E-01 0.480E+00   0.747E-02 0.111E-01 0.691E-02
   -.180E+02 0.158E+02 0.130E+01   0.182E+02 -.161E+02 -.128E+01   0.295E+00 -.283E+00 0.437E-01   -.261E-05 0.215E-02 -.865E-02
   -.528E+02 -.302E+02 -.123E+01   0.528E+02 0.303E+02 0.119E+01   0.450E-01 0.129E-01 -.527E-01   -.464E-02 0.489E-02 0.391E-02
   0.148E+02 0.103E+02 -.294E+03   -.153E+02 -.953E+01 0.291E+03   -.355E+00 0.153E+01 -.156E+01   -.741E-02 -.110E-01 -.138E-01
   -.178E+01 0.785E+02 -.148E+03   0.164E+01 -.805E+02 0.150E+03   -.835E-01 -.168E+01 0.117E+01   -.637E-02 -.893E-03 -.171E-02
   -.556E+00 -.104E+03 -.413E+02   0.280E+00 0.102E+03 0.403E+02   -.221E+00 -.232E+01 -.134E+00   0.829E-02 0.123E-01 0.232E-02
   0.459E+02 -.307E+02 -.448E+02   -.459E+02 0.306E+02 0.450E+02   -.154E+00 0.695E-02 0.134E+00   -.718E-02 0.499E-02 0.753E-02
   0.436E+02 0.294E+02 -.618E+02   -.437E+02 -.295E+02 0.615E+02   -.106E-01 -.159E+00 -.335E+00   -.722E-02 0.686E-02 -.121E-01
   0.234E+02 0.488E+01 -.180E+02   -.233E+02 -.489E+01 0.180E+02   -.501E-02 -.958E-01 -.207E-01   0.176E-01 0.570E-03 -.532E-02
   -.477E+02 -.213E+02 -.294E+02   0.476E+02 0.213E+02 0.298E+02   -.160E-01 -.108E-01 0.355E+00   -.544E-03 0.116E-01 0.528E-03
   -.207E+02 0.217E+02 -.325E+02   0.209E+02 -.218E+02 0.324E+02   0.139E+00 -.129E+00 -.125E+00   -.164E-01 0.923E-02 0.160E-02
   -.254E+02 0.313E+00 -.108E+02   0.254E+02 -.291E+00 0.109E+02   -.110E+00 -.106E+00 0.122E+00   0.203E-01 -.775E-02 -.902E-02
   0.299E+02 -.307E+02 0.735E-01   -.291E+02 0.299E+02 -.862E-01   0.603E+00 -.604E+00 -.368E-01   -.587E-02 -.111E-01 -.177E-02
   -.100E+01 0.196E+02 0.578E+01   0.459E+00 -.187E+02 -.537E+01   -.940E+00 0.598E+00 0.284E+00   -.410E-02 0.451E-02 0.180E-02
   0.241E+02 -.456E+01 -.513E+01   -.240E+02 0.452E+01 0.508E+01   0.892E-01 -.114E+00 0.832E-01   0.466E-02 -.159E-01 0.125E-01
   0.636E+01 -.236E+02 0.419E+01   -.630E+01 0.235E+02 -.414E+01   0.130E+00 -.625E-01 -.161E+00   -.451E-02 0.144E-02 0.311E-03
   0.265E+01 0.227E+02 0.181E+02   -.277E+01 -.225E+02 -.179E+02   -.148E+00 0.180E+00 0.177E+00   -.377E-02 -.753E-03 -.860E-02
   0.208E+01 -.264E+00 0.845E-01   -.198E+01 0.156E+00 -.636E-01   0.116E+00 -.358E-01 0.986E-02   -.245E-03 0.434E-02 -.624E-03
   -.184E+02 -.886E+00 -.521E+01   0.175E+02 0.146E+01 0.479E+01   -.637E+00 0.806E+00 -.258E+00   -.423E-02 -.674E-02 0.394E-02
   -.263E+01 0.339E+01 0.352E-01   0.285E+01 -.364E+01 -.448E-01   0.146E+00 -.208E+00 0.116E-02   0.879E-02 0.271E-02 -.101E-02
   -.223E+02 -.199E+01 -.179E+02   0.221E+02 0.208E+01 0.177E+02   -.163E+00 0.389E-01 -.164E+00   0.393E-02 -.266E-02 -.121E-02
   -.110E+02 -.149E+02 0.294E+03   0.102E+02 0.154E+02 -.291E+03   -.146E+01 0.325E+00 0.147E+01   -.409E-02 -.246E-03 0.119E-01
   0.203E+02 0.487E+02 0.309E+02   -.203E+02 -.487E+02 -.314E+02   0.354E-01 0.124E-01 -.354E+00   -.773E-04 0.139E-01 0.131E-01
   0.293E+02 -.462E+02 0.453E+02   -.293E+02 0.462E+02 -.455E+02   -.437E-01 0.959E-01 -.129E+00   0.218E-02 -.136E-01 0.902E-03
   0.109E+03 0.605E+00 0.406E+02   -.106E+03 -.378E+00 -.396E+02   0.244E+01 0.228E+00 0.995E-01   -.852E-02 0.388E-02 -.138E-02
   -.309E+00 0.254E+02 0.101E+02   0.304E+00 -.254E+02 -.102E+02   0.125E+00 0.517E-01 -.129E+00   0.307E-02 0.277E-02 -.702E-02
   -.523E+01 -.246E+02 0.176E+02   0.523E+01 0.245E+02 -.176E+02   0.419E-01 -.115E+00 -.727E-04   0.226E-02 -.773E-02 0.348E-02
   -.822E+02 0.219E+01 0.147E+03   0.840E+02 -.206E+01 -.148E+03   0.167E+01 0.929E-01 -.124E+01   0.442E-02 -.164E-02 0.348E-02
   -.215E+02 0.206E+02 0.319E+02   0.216E+02 -.208E+02 -.318E+02   0.265E+00 -.178E+00 0.723E-01   0.683E-02 -.209E-02 0.345E-02
   -.301E+02 -.394E+02 0.628E+02   0.301E+02 0.396E+02 -.625E+02   0.129E+00 0.107E+00 0.399E+00   0.111E-01 0.328E-02 -.522E-03
   0.915E+01 0.883E+01 -.134E+03   -.945E+01 -.796E+01 0.138E+03   0.254E+00 -.767E+00 -.357E+01   0.587E-02 0.132E-01 -.118E-01
   0.100E+01 0.927E+02 0.771E+02   -.110E+01 -.102E+03 -.842E+02   0.722E-01 0.789E+01 0.621E+01   0.659E-02 -.164E-02 0.240E-03
   0.908E+01 -.374E+02 0.676E+02   -.907E+01 0.351E+02 -.758E+02   -.900E-02 0.206E+01 0.721E+01   -.703E-03 -.576E-02 -.771E-02
   0.507E+02 -.404E+01 0.632E+02   -.518E+02 0.399E+01 -.708E+02   0.100E+01 0.381E-01 0.657E+01   -.440E-02 0.210E-02 -.971E-02
   0.111E+02 0.184E+02 0.861E+02   -.108E+02 -.190E+02 -.933E+02   -.281E+00 0.529E+00 0.628E+01   0.633E-02 0.550E-03 -.416E-02
   0.776E+01 -.978E+01 0.882E+02   -.683E+01 0.957E+01 -.955E+02   -.809E+00 0.183E+00 0.642E+01   -.922E-03 0.616E-03 -.595E-02
   -.317E+02 0.443E+01 0.730E+02   0.318E+02 -.449E+01 -.800E+02   -.362E-01 0.402E-01 0.607E+01   -.195E-02 0.397E-02 -.101E-01
   -.111E+02 0.139E+02 0.938E+02   0.111E+02 -.145E+02 -.101E+03   -.289E-01 0.552E+00 0.642E+01   0.428E-02 0.427E-02 -.574E-02
   -.151E+02 -.119E+02 0.926E+02   0.146E+02 0.118E+02 -.100E+03   0.398E+00 0.120E+00 0.663E+01   0.777E-02 -.964E-03 -.261E-02
   0.182E+03 0.795E+02 -.725E+01   -.222E+03 -.116E+03 0.253E+01   0.352E+02 0.318E+02 0.410E+01   0.258E-02 -.417E-02 -.151E-01
   -.263E+02 0.276E+03 -.178E+03   0.271E+02 -.294E+03 0.190E+03   -.673E+00 0.165E+02 -.110E+02   0.302E-02 0.923E-02 -.807E-02
   -.102E+01 0.541E+02 -.745E+02   0.115E+01 -.639E+02 0.796E+02   -.109E+00 0.850E+01 -.444E+01   -.832E-03 0.111E-01 0.385E-02
   0.634E+02 -.303E+02 -.121E+03   -.658E+02 0.296E+02 0.129E+03   0.217E+01 0.621E+00 -.687E+01   -.517E-02 0.369E-02 -.146E-02
   0.840E+02 0.379E+02 -.121E+03   -.871E+02 -.374E+02 0.128E+03   0.270E+01 -.466E+00 -.621E+01   -.909E-02 0.113E-01 -.533E-02
   0.186E+02 0.856E+01 -.101E+03   -.193E+02 -.940E+01 0.108E+03   0.615E+00 0.725E+00 -.644E+01   -.490E-03 -.350E-02 -.131E-02
   -.337E+02 -.234E+02 -.108E+03   0.325E+02 0.240E+02 0.116E+03   0.102E+01 -.496E+00 -.675E+01   -.398E-02 -.105E-01 -.635E-02
   -.185E+02 0.278E+02 -.102E+03   0.175E+02 -.285E+02 0.109E+03   0.931E+00 0.591E+00 -.598E+01   -.344E-02 0.142E-01 -.319E-02
   -.156E+02 0.359E+01 -.106E+03   0.158E+02 -.428E+01 0.113E+03   -.119E+00 0.599E+00 -.673E+01   0.560E-02 -.131E-02 -.292E-02
   -.101E+02 -.930E+01 0.137E+03   0.918E+01 0.960E+01 -.141E+03   0.768E+00 -.254E+00 0.388E+01   0.727E-02 0.190E-02 0.211E-02
   -.608E+01 0.317E+02 -.708E+02   0.632E+01 -.318E+02 0.775E+02   -.215E+00 0.285E-01 -.591E+01   0.296E-02 0.607E-03 0.510E-02
   0.461E+01 -.492E+02 -.626E+02   -.466E+01 0.502E+02 0.700E+02   0.523E-01 -.912E+00 -.648E+01   0.161E-03 -.546E-02 -.173E-02
   0.355E+02 -.902E+01 -.673E+02   -.329E+02 0.899E+01 0.754E+02   -.233E+01 0.347E-01 -.717E+01   -.775E-02 0.751E-03 0.797E-02
   0.116E+02 0.159E+02 -.927E+02   -.113E+02 -.155E+02 0.100E+03   -.201E+00 -.360E+00 -.666E+01   -.293E-02 -.598E-02 0.378E-02
   0.114E+02 -.846E+01 -.890E+02   -.113E+02 0.759E+01 0.964E+02   -.555E-01 0.761E+00 -.649E+01   -.492E-02 -.725E-02 -.342E-03
   -.941E+02 -.106E+01 -.754E+02   0.103E+03 0.116E+01 0.823E+02   -.814E+01 -.786E-01 -.606E+01   -.746E-02 0.228E-02 0.650E-02
   -.163E+02 0.119E+02 -.956E+02   0.172E+02 -.121E+02 0.103E+03   -.774E+00 0.129E+00 -.659E+01   -.295E-02 -.373E-02 0.839E-02
   -.175E+02 -.108E+02 -.864E+02   0.180E+02 0.105E+02 0.936E+02   -.438E+00 0.233E+00 -.632E+01   0.336E-02 -.102E-01 0.379E-02
   -.833E+02 -.183E+03 0.153E+01   0.120E+03 0.224E+03 0.337E+01   -.321E+02 -.351E+02 -.422E+01   -.226E-02 0.975E-02 -.140E-01
   0.228E+02 0.343E+02 0.108E+03   -.232E+02 -.331E+02 -.116E+03   0.387E+00 -.101E+01 0.668E+01   -.684E-02 0.279E-02 -.454E-02
   0.297E+02 -.640E+02 0.121E+03   -.290E+02 0.666E+02 -.129E+03   -.661E+00 -.221E+01 0.685E+01   -.615E-02 -.320E-02 -.410E-02
   -.507E+02 0.153E+01 0.732E+02   0.602E+02 -.176E+01 -.782E+02   -.827E+01 0.192E+00 0.435E+01   -.683E-02 0.670E-02 -.419E-03
   -.417E+01 0.140E+02 0.106E+03   0.498E+01 -.141E+02 -.114E+03   -.693E+00 0.169E-01 0.678E+01   -.668E-02 0.546E-02 0.679E-02
   -.922E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.815E+00 -.620E+00 0.651E+01   0.102E-03 -.351E-02 -.672E-03
   -.274E+03 0.260E+02 0.178E+03   0.293E+03 -.269E+02 -.190E+03   -.164E+02 0.729E+00 0.110E+02   -.170E-02 0.107E-02 0.557E-02
   -.290E+02 0.189E+02 0.103E+03   0.298E+02 -.179E+02 -.110E+03   -.693E+00 -.866E+00 0.606E+01   0.965E-02 -.121E-03 0.561E-02
   -.387E+02 -.849E+02 0.120E+03   0.383E+02 0.882E+02 -.127E+03   0.387E+00 -.283E+01 0.611E+01   0.117E-01 0.229E-02 -.179E-02
   0.234E+01 -.481E+02 0.171E+03   -.151E+01 0.497E+02 -.181E+03   -.715E+00 -.142E+01 0.841E+01   -.561E-02 0.383E-02 0.848E-02
   -.136E+02 0.338E+02 0.162E+03   0.154E+02 -.335E+02 -.170E+03   -.155E+01 -.305E+00 0.665E+01   -.647E-02 0.332E-02 0.411E-02
   0.119E+02 0.236E+00 0.104E+03   -.121E+02 0.173E+00 -.110E+03   0.149E+00 -.353E+00 0.537E+01   0.973E-03 -.747E-02 -.263E-02
   0.335E+02 -.221E+02 0.124E+03   -.357E+02 0.222E+02 -.133E+03   0.196E+01 -.608E-01 0.706E+01   -.711E-02 -.877E-02 0.988E-02
   0.376E+02 0.146E+02 0.106E+03   -.401E+02 -.140E+02 -.113E+03   0.217E+01 -.508E+00 0.569E+01   -.847E-02 0.124E-01 0.782E-02
   -.106E+01 0.275E+01 0.103E+03   0.847E+00 -.283E+01 -.109E+03   0.182E+00 0.741E-01 0.606E+01   0.263E-02 -.622E-02 0.278E-02
   -.177E+02 -.320E+02 0.157E+03   0.169E+02 0.332E+02 -.166E+03   0.733E+00 -.101E+01 0.757E+01   -.201E-02 -.760E-02 0.476E-02
   -.453E+00 0.306E+02 0.128E+03   -.143E+01 -.312E+02 -.135E+03   0.165E+01 0.561E+00 0.556E+01   -.225E-02 0.560E-02 0.688E-02
   -.860E+01 0.878E+00 0.114E+03   0.851E+01 -.856E+00 -.121E+03   0.699E-01 -.144E-01 0.677E+01   0.677E-02 -.109E-01 0.263E-02
   -.196E+02 -.807E+01 -.133E+03   0.211E+02 0.861E+01 0.148E+03   -.125E+01 -.465E+00 -.128E+02   -.306E-02 0.314E-02 0.217E-03
   0.599E+01 0.632E+01 -.741E+02   -.586E+01 -.571E+01 0.790E+02   -.126E+00 -.528E+00 -.424E+01   0.553E-02 0.137E-02 0.835E-03
   0.119E+02 0.472E+01 -.882E+02   -.119E+02 -.593E+01 0.944E+02   0.170E-01 0.106E+01 -.541E+01   0.221E-02 0.509E-03 0.120E-01
   0.222E+02 -.720E+01 -.918E+02   -.231E+02 0.746E+01 0.999E+02   0.790E+00 -.218E+00 -.709E+01   -.745E-02 0.126E-02 0.109E-01
   -.501E+01 0.775E+01 -.915E+02   0.551E+01 -.754E+01 0.982E+02   -.441E+00 -.179E+00 -.584E+01   0.814E-02 -.741E-02 0.492E-02
   -.476E+01 -.280E+01 -.993E+02   0.511E+01 0.268E+01 0.107E+03   -.305E+00 0.119E+00 -.653E+01   -.106E-03 -.791E-02 0.644E-02
   0.164E+01 -.147E+02 -.640E+02   -.189E+01 0.161E+02 0.689E+02   0.221E+00 -.121E+01 -.421E+01   -.510E-03 0.242E-02 0.121E-01
   -.458E+01 0.103E+02 -.103E+03   0.456E+01 -.107E+02 0.111E+03   0.304E-01 0.397E+00 -.660E+01   -.251E-02 -.457E-03 -.505E-02
   -.686E+01 -.153E+02 -.116E+03   0.672E+01 0.168E+02 0.125E+03   0.109E+00 -.125E+01 -.781E+01   0.456E-02 -.881E-02 0.526E-02
   0.474E+02 -.322E+01 -.170E+03   -.491E+02 0.243E+01 0.180E+03   0.148E+01 0.683E+00 -.835E+01   -.333E-02 -.357E-02 0.716E-02
   0.305E+02 0.165E+02 -.158E+03   -.315E+02 -.156E+02 0.167E+03   0.926E+00 -.792E+00 -.764E+01   -.269E-02 0.730E-02 -.280E-02
   0.230E+02 -.324E+02 -.124E+03   -.232E+02 0.347E+02 0.131E+03   0.220E+00 -.195E+01 -.697E+01   0.446E-02 0.138E-02 0.226E-02
   0.990E+00 -.129E+02 -.103E+03   -.151E+01 0.131E+02 0.109E+03   0.461E+00 -.222E+00 -.531E+01   -.635E-02 0.231E-02 0.111E-02
   -.118E+01 0.883E+01 -.113E+03   0.122E+01 -.878E+01 0.120E+03   -.351E-01 -.411E-01 -.670E+01   -.346E-02 0.339E-02 -.107E-02
   -.596E+00 0.446E+00 -.103E+03   0.461E+00 -.195E+00 0.110E+03   0.113E+00 -.223E+00 -.610E+01   0.531E-02 0.926E-03 -.897E-02
   -.325E+02 0.127E+02 -.162E+03   0.321E+02 -.145E+02 0.170E+03   0.360E+00 0.151E+01 -.669E+01   0.771E-02 0.664E-03 -.568E-03
   -.311E+02 -.786E+00 -.128E+03   0.317E+02 0.269E+01 0.135E+03   -.541E+00 -.167E+01 -.557E+01   0.624E-02 0.592E-02 -.577E-02
   -.134E+02 -.359E+02 -.106E+03   0.127E+02 0.383E+02 0.112E+03   0.580E+00 -.210E+01 -.565E+01   0.666E-02 0.260E-02 -.208E-02
   0.752E+01 0.201E+02 0.135E+03   -.807E+01 -.216E+02 -.149E+03   0.491E+00 0.133E+01 0.128E+02   0.123E-02 -.816E-02 0.141E-01
   0.167E+02 -.287E+01 0.648E+02   -.183E+02 0.320E+01 -.697E+02   0.145E+01 -.294E+00 0.428E+01   -.477E-02 0.462E-02 -.258E-02
   0.631E+01 -.200E+02 0.921E+02   -.646E+01 0.208E+02 -.100E+03   0.127E+00 -.684E+00 0.707E+01   0.272E-02 -.826E-02 -.638E-03
   -.501E+01 -.114E+02 0.884E+02   0.623E+01 0.113E+02 -.946E+02   -.106E+01 0.659E-01 0.538E+01   0.129E-02 -.737E-02 -.196E-02
   0.191E+02 0.714E+01 0.116E+03   -.209E+02 -.700E+01 -.125E+03   0.159E+01 -.126E+00 0.776E+01   0.120E-02 0.559E-02 -.460E-02
   0.106E+01 0.589E+01 0.992E+02   -.739E+00 -.630E+01 -.107E+03   -.276E+00 0.371E+00 0.654E+01   -.239E-02 -.800E-02 -.279E-02
   -.518E+01 -.594E+01 0.731E+02   0.447E+01 0.580E+01 -.779E+02   0.617E+00 0.135E+00 0.417E+01   -.371E-02 -.116E-02 -.134E-03
   -.851E+01 0.619E+01 0.103E+03   0.872E+01 -.631E+01 -.111E+03   -.172E+00 0.104E+00 0.662E+01   -.319E-02 -.279E-03 -.550E-02
   -.890E+01 0.490E+01 0.908E+02   0.881E+01 -.535E+01 -.975E+02   0.648E-01 0.397E+00 0.579E+01   0.111E-01 -.645E-02 -.607E-03
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.275E+02 -.653E+00   -.643E-12 0.135E-12 0.696E-12   -.108E+02 0.110E+02 0.152E+00   -.710E-02 -.830E-02 0.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02286      5.49246      2.37735        -0.004855      0.001372      0.001089
      0.01320      9.19779      2.42654         0.000999     -0.016662     -0.005272
      4.03591      1.89580      2.34697         0.012142     -0.002437      0.004299
      3.79047      5.65507      2.39313         0.008860      0.002069      0.004265
      3.79977      9.43259      2.38991         0.002946      0.004252      0.003039
      7.73353      1.89334      2.39611         0.009195     -0.005909      0.008098
      7.58476      5.65050      2.39139         0.004834     -0.009366     -0.007305
      7.57853      9.44524      2.38628        -0.006157      0.009945      0.002036
     11.27820      0.04080      9.31508        -0.002174     -0.002341     -0.010152
     11.29668      3.59743      0.06802         0.016583      0.004377     -0.002442
     -0.01298      7.46533     -0.01293        -0.005123      0.001602      0.001600
      3.77732     -0.00104     -0.00685        -0.001302     -0.001050      0.003339
      3.76869      3.77595      9.56016         0.003744      0.004255     -0.000834
      3.78618      7.55076      0.00386        -0.003288      0.000567     -0.002293
      7.53167      0.00657      0.00243         0.006108      0.004785      0.001273
      7.56084      3.77236     -0.01053        -0.002831     -0.006942      0.012249
      7.55221      7.55138      0.00948        -0.003206     -0.006515      0.006912
      1.95926     11.26588      7.17776        -0.007156     -0.004375     -0.004535
      1.83472      3.87836      7.25388         0.010158     -0.003386     -0.003486
      1.89921      7.56445      7.21157        -0.001138      0.000306     -0.003080
      5.65994      0.00917      7.14240         0.008091      0.001861     -0.006665
      5.64953      3.80030      7.18993        -0.008270     -0.002027      0.004501
      5.67759      7.55420      7.17868        -0.006941      0.002896      0.005709
      9.34423      0.06240      7.10377         0.012043      0.006739     -0.003443
      9.43910      3.77991      7.17749        -0.008584     -0.004603      0.001383
      9.42901      7.56926      7.16528         0.004960      0.001579      0.004952
      1.86920      1.94543      5.03922        -0.000671      0.001582     -0.001504
      1.90720      5.69176      4.77645         0.003230     -0.002869      0.003919
      1.90736      9.44605      4.78360         0.001605      0.003065      0.004203
      5.77455      1.91868      4.79132         0.012935     -0.002440     -0.003432
      5.68391      5.67347      4.76873        -0.002916      0.003232     -0.000737
      5.67844      9.43724      4.77276        -0.000648      0.003142     -0.005845
      9.63715      1.92658      4.70567        -0.013721     -0.009802     -0.008090
      9.46891      5.66163      4.78629         0.002675      0.002536     -0.003151
      9.45459      9.45892      4.79816         0.001736      0.002402      0.004010
     11.28969      1.79795      0.10154        -0.002560      0.003588      0.004581
     -0.00803      5.70871      0.35942        -0.003765     -0.014344     -0.002838
     -0.00884      9.65345      0.64246         0.001370      0.000859      0.007010
      3.79240      1.88893      0.36751        -0.001414     -0.001976     -0.003453
      3.78994      5.67319      0.41717        -0.008500      0.000191     -0.001154
      3.82303      9.44253      0.41709        -0.006484     -0.000055      0.000305
      7.59845      1.89090      0.40509         0.000475     -0.003345     -0.006292
      7.56446      5.67358      0.41045         0.000650      0.006826      0.003562
      7.52988      9.44285      0.41126         0.001359     -0.003852     -0.000727
      0.51360      0.53800      2.30225        -0.017067     -0.024342      0.002979
      0.06394      3.78458      1.90377         0.001486      0.004384     -0.003128
      0.01481      7.49597      2.00251         0.002449      0.012908     -0.006238
      3.74626      0.02222      1.96605        -0.001031     -0.002792     -0.010598
      3.73385      3.75961      1.97678        -0.003295     -0.000086     -0.003543
      3.76453      7.55942      1.98842        -0.004050     -0.006313     -0.001093
      7.56523      0.00373      1.96341         0.001208     -0.004809     -0.003285
      7.58163      3.78067      1.97937         0.003397     -0.000019     -0.000254
      7.58157      7.56062      1.98797        -0.000383     -0.002181      0.003454
      0.11514      1.93363      4.65915         0.010025      0.001698      0.008024
      0.02242      5.62642      4.37492        -0.004372     -0.001275     -0.002976
      0.02021      9.43191      4.40972         0.002901      0.002914      0.001818
      3.56554      1.91384      4.12425        -0.002055      0.002396     -0.003380
      3.79007      5.69617      4.36737         0.005495      0.003537     -0.002629
      3.78832      9.40478      4.36018        -0.004689      0.000497      0.003159
      7.52662      1.91636      4.42466        -0.005620      0.002926      0.002006
      7.55930      5.65873      4.36707        -0.002497      0.004493      0.004599
      7.55846      9.44005      4.36105        -0.000125     -0.002744      0.000143
      1.35958      1.38007      2.44967         0.024471      0.016092      0.011498
      1.90809      5.66160      2.81446         0.003765     -0.003322     -0.003120
      1.88682      9.48624      2.81147        -0.004331     -0.003161     -0.000719
      5.73690      1.89238      2.78116        -0.007903      0.000242      0.000329
      5.67213      5.65487      2.79028        -0.000708     -0.007413      0.000616
      5.67205      9.46611      2.79011         0.001379     -0.001618     -0.002369
      9.44171      1.84300      2.87183        -0.002508      0.000850     -0.003971
      9.45378      5.64442      2.79969         0.000251      0.000499     -0.002551
      9.47179      9.50484      2.79975        -0.002703     -0.002078      0.003981
      1.95046     -0.00710      5.22935         0.001118      0.008118     -0.000035
      1.95245      3.83165      5.26587         0.006295     -0.002567      0.003671
      1.89456      7.55910      5.21255        -0.000694     -0.003237     -0.002184
      5.60667      0.01724      5.17000        -0.000474      0.002156      0.004798
      5.60173      3.78408      5.18173         0.002816      0.008841      0.004865
      5.67429      7.55606      5.19148        -0.000862     -0.005656      0.004661
      9.44050      0.02338      5.16573         0.001903     -0.000157     -0.000352
      9.43907      3.78786      5.19417         0.000916      0.013977      0.003702
      9.45342      7.55597      5.18314        -0.002164     -0.005155      0.000418
      1.95127      1.90208      6.86833         0.003904      0.004786     -0.002998
      1.88327      5.70844      6.81237        -0.004142     -0.001237     -0.000503
      1.92443      9.42607      6.78229        -0.004934      0.005263     -0.005233
      5.64492      1.90441      6.74530         0.003570      0.006485     -0.000555
      5.68761      5.67179      6.75801        -0.005087     -0.004051     -0.000418
      5.68334      9.44025      6.74974        -0.001513      0.003380     -0.001141
      9.43086      1.90157      6.79770         0.003076      0.014460      0.001498
      9.44075      5.68197      6.76200         0.003180      0.001808      0.000729
      9.40356      9.44333      6.73968        -0.002629     -0.006379     -0.000078
      1.91011     -0.04197      9.12897         0.001231     -0.000668     -0.003248
      1.88075      3.79229      9.19038        -0.004394     -0.002749     -0.000396
      1.88985      7.62402      9.18631        -0.001258     -0.001457     -0.004021
      5.66706      0.01865      9.14404        -0.003716     -0.002769     -0.006514
      5.66855      3.77902      9.17347         0.000999      0.000649     -0.002106
      5.67225      7.55969      9.16371        -0.003666     -0.003594     -0.000159
      9.39291     11.27824      9.09169        -0.001143     -0.005851     -0.004156
      9.43499      3.79485      9.16165         0.004728     -0.000262     -0.002667
      9.44317      7.62701      9.17428        -0.004290     -0.002272     -0.002130
      0.00109     11.27125      7.48862         0.005041     -0.000250      0.003548
      0.00002      3.79764      7.55683        -0.005034     -0.001866      0.000471
      0.00199      7.57811      7.61215        -0.009037      0.005045     -0.001292
      3.79902     11.29957      7.57477        -0.003366      0.004478      0.000816
      3.78252      3.82395      7.61625         0.000704     -0.003107      0.005692
      3.78751      7.54224      7.60580        -0.001253      0.003172      0.004959
      7.51643      0.02181      7.54308        -0.000906      0.003031      0.002541
      7.54150      3.78284      7.59472         0.005037      0.006645     -0.004346
      7.55708      7.54244      7.59795        -0.002442     -0.000023      0.003808
 -----------------------------------------------------------------------------------
    total drift:                               -0.040003     -0.074142     -0.105225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28404802 eV

  energy  without entropy=    -1176.28404802  energy(sigma->0) =    -1176.28404802
 
 d Force = 0.1818007E-03[ 0.348E-05, 0.360E-03]  d Energy = 0.1747260E-03 0.707E-05
 d Force =-0.7042033E-02[-0.967E-02,-0.441E-02]  d Ewald  =-0.7044012E-02 0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7898: real time    2.7929


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0375: real time    1.8110
    FEWALD:  cpu time    0.0030: real time    0.0030

 real space projection operators:
  total allocation   :      26261.67 KBytes
  max/ min on nodes  :       2201.64       2179.55

    ORTHCH:  cpu time    0.3266: real time    0.3276
     LOOP+:  cpu time  372.2940: real time  387.1089


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3544
    SETDIJ:  cpu time    2.4378: real time    2.4435
     EDDAV:  cpu time   59.6552: real time   60.2965
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1254
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.5367: real time   63.2220

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1712540E-03  (-0.1177526E-02)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9823252 magnetization       0.0001801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.82510822
  -Hartree energ DENC   =    -26076.26683802
  -exchange      EXHF   =      2658.00397599
  -V(xc)+E(xc)   XCENC  =      3214.40079147
  PAW double counting   =    104460.16661828  -103499.79531178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78513121
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28388062 eV

  energy without entropy =    -1176.28388062  energy(sigma->0) =    -1176.28388062
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3835: real time    0.3880
    SETDIJ:  cpu time    2.4945: real time    2.5047
     EDDAV:  cpu time   59.3652: real time   60.1503
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.3649: real time   63.1647

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.2363647E-03  (-0.1224411E-03)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9822390 magnetization       0.0001738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.82510822
  -Hartree energ DENC   =    -26076.25179946
  -exchange      EXHF   =      2658.00174189
  -V(xc)+E(xc)   XCENC  =      3214.40013277
  PAW double counting   =    104459.99198757  -103499.62313306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79506136
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28411699 eV

  energy without entropy =    -1176.28411699  energy(sigma->0) =    -1176.28411699
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3182
    SETDIJ:  cpu time    2.4366: real time    2.4372
     EDDAV:  cpu time   59.1554: real time   59.6816
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1172: real time    0.1172
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.0296: real time   62.5568

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1628685E-04  (-0.1151645E-04)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9821244 magnetization       0.0001683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.82510822
  -Hartree energ DENC   =    -26076.25001834
  -exchange      EXHF   =      2658.00185641
  -V(xc)+E(xc)   XCENC  =      3214.39976845
  PAW double counting   =    104459.92326882  -103499.55508094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79594234
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28413328 eV

  energy without entropy =    -1176.28413328  energy(sigma->0) =    -1176.28413328
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3194
    SETDIJ:  cpu time    2.4351: real time    2.4369
     EDDAV:  cpu time   56.1052: real time   56.6063
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.8600: real time   59.3635

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.5060429E-06  (-0.5874986E-06)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9821244 magnetization       0.0001683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.82510822
  -Hartree energ DENC   =    -26076.25102743
  -exchange      EXHF   =      2658.00241155
  -V(xc)+E(xc)   XCENC  =      3214.39971938
  PAW double counting   =    104459.89809884  -103499.52933973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79601004
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28413277 eV

  energy without entropy =    -1176.28413277  energy(sigma->0) =    -1176.28413277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0913       2 -72.0755       3 -72.0750       4 -72.4823       5 -72.5157
       6 -72.0947       7 -72.4330       8 -72.4812       9 -72.0321      10 -72.0485
      11 -72.4197      12 -72.4945      13 -72.4317      14 -72.4990      15 -72.4541
      16 -72.4055      17 -72.4540      18 -72.4662      19 -72.3574      20 -72.4702
      21 -72.4716      22 -72.4687      23 -72.5175      24 -72.3625      25 -72.3763
      26 -72.4693      27 -72.0220      28 -72.4536      29 -72.4937      30 -72.4047
      31 -72.4548      32 -72.4983      33 -72.0458      34 -72.4043      35 -72.4292
      36 -63.8606      37 -64.1017      38 -64.1398      39 -64.1420      40 -64.1664
      41 -64.1788      42 -64.0787      43 -64.1036      44 -64.1126      45 -68.9159
      46 -63.8953      47 -64.6576      48 -64.1987      49 -64.1505      50 -64.1754
      51 -64.1333      52 -64.0899      53 -64.1191      54 -63.8654      55 -64.0829
      56 -64.1402      57 -64.1370      58 -64.1162      59 -64.1837      60 -64.1152
      61 -64.1038      62 -64.1651      63 -68.9161      64 -64.1340      65 -64.1958
      66 -64.6726      67 -64.1223      68 -64.1776      69 -63.8920      70 -64.0923
      71 -64.1507      72 -64.1991      73 -64.1446      74 -64.1364      75 -64.1726
      76 -64.1458      77 -64.1545      78 -64.1138      79 -64.0273      80 -64.0772
      81 -64.4217      82 -64.2436      83 -64.3184      84 -64.1981      85 -64.1696
      86 -64.1875      87 -63.9738      88 -64.0595      89 -64.0962      90 -64.1985
      91 -64.1111      92 -64.1791      93 -64.1276      94 -64.0884      95 -64.1501
      96 -64.1521      97 -64.0260      98 -64.1386      99 -64.4283     100 -63.9848
     101 -64.1980     102 -64.3222     103 -64.0925     104 -64.1821     105 -64.2500
     106 -64.0626     107 -64.1712
 
 
 
 E-fermi :   2.3966     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966442099

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4894      1.00000
      2     -58.4795      1.00000
      3     -58.4663      1.00000
      4     -58.4659      1.00000
      5     -58.4607      1.00000
      6     -58.4563      1.00000
      7     -58.4450      1.00000
      8     -58.4445      1.00000
      9     -58.4438      1.00000
     10     -58.4385      1.00000
     11     -58.4364      1.00000
     12     -58.4324      1.00000
     13     -58.4322      1.00000
     14     -58.4152      1.00000
     15     -58.4136      1.00000
     16     -58.4119      1.00000
     17     -58.4105      1.00000
     18     -58.3988      1.00000
     19     -58.3949      1.00000
     20     -58.3927      1.00000
     21     -58.3917      1.00000
     22     -58.3879      1.00000
     23     -58.3649      1.00000
     24     -58.3637      1.00000
     25     -58.3387      1.00000
     26     -58.3341      1.00000
     27     -58.3292      1.00000
     28     -58.1256      1.00000
     29     -58.1247      1.00000
     30     -58.0933      1.00000
     31     -58.0915      1.00000
     32     -58.0696      1.00000
     33     -58.0612      1.00000
     34     -58.0300      1.00000
     35     -58.0297      1.00000
     36     -33.3130      1.00000
     37     -33.2904      1.00000
     38     -33.2787      1.00000
     39     -33.2612      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2338      1.00000
     43     -33.2294      1.00000
     44     -33.2100      1.00000
     45     -33.2088      1.00000
     46     -33.2052      1.00000
     47     -33.2036      1.00000
     48     -33.1998      1.00000
     49     -33.1920      1.00000
     50     -33.1843      1.00000
     51     -33.1708      1.00000
     52     -33.1642      1.00000
     53     -33.1602      1.00000
     54     -33.1498      1.00000
     55     -33.1402      1.00000
     56     -33.1331      1.00000
     57     -33.1222      1.00000
     58     -33.1181      1.00000
     59     -33.1161      1.00000
     60     -33.1130      1.00000
     61     -33.1086      1.00000
     62     -33.0982      1.00000
     63     -33.0918      1.00000
     64     -33.0906      1.00000
     65     -33.0857      1.00000
     66     -33.0829      1.00000
     67     -33.0714      1.00000
     68     -33.0700      1.00000
     69     -33.0695      1.00000
     70     -33.0645      1.00000
     71     -33.0640      1.00000
     72     -33.0517      1.00000
     73     -33.0511      1.00000
     74     -33.0487      1.00000
     75     -33.0452      1.00000
     76     -33.0391      1.00000
     77     -33.0380      1.00000
     78     -33.0336      1.00000
     79     -33.0298      1.00000
     80     -33.0271      1.00000
     81     -33.0229      1.00000
     82     -33.0226      1.00000
     83     -33.0144      1.00000
     84     -33.0112      1.00000
     85     -33.0076      1.00000
     86     -32.9993      1.00000
     87     -32.9974      1.00000
     88     -32.9924      1.00000
     89     -32.9918      1.00000
     90     -32.9870      1.00000
     91     -32.9785      1.00000
     92     -32.9708      1.00000
     93     -32.9666      1.00000
     94     -32.9597      1.00000
     95     -32.9573      1.00000
     96     -32.9483      1.00000
     97     -32.9482      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9358      1.00000
    101     -32.9304      1.00000
    102     -32.9232      1.00000
    103     -32.9182      1.00000
    104     -32.9151      1.00000
    105     -32.9129      1.00000
    106     -32.9048      1.00000
    107     -32.9032      1.00000
    108     -32.9005      1.00000
    109     -32.8884      1.00000
    110     -32.8869      1.00000
    111     -32.8838      1.00000
    112     -32.8805      1.00000
    113     -32.8778      1.00000
    114     -32.8680      1.00000
    115     -32.8634      1.00000
    116     -32.8578      1.00000
    117     -32.8568      1.00000
    118     -32.8494      1.00000
    119     -32.8445      1.00000
    120     -32.8184      1.00000
    121     -32.7919      1.00000
    122     -32.7714      1.00000
    123     -32.7693      1.00000
    124     -32.7651      1.00000
    125     -32.7152      1.00000
    126     -32.7136      1.00000
    127     -32.6968      1.00000
    128     -32.6938      1.00000
    129     -32.6924      1.00000
    130     -32.6830      1.00000
    131     -32.6782      1.00000
    132     -32.6744      1.00000
    133     -32.6713      1.00000
    134     -32.6634      1.00000
    135     -32.6375      1.00000
    136     -32.6309      1.00000
    137     -32.6143      1.00000
    138     -32.6010      1.00000
    139     -32.5692      1.00000
    140     -32.5636      1.00000
    141     -26.5737      1.00000
    142     -17.1676      1.00000
    143     -16.8085      1.00000
    144     -16.7991      1.00000
    145     -16.7680      1.00000
    146     -16.7018      1.00000
    147     -16.5833      1.00000
    148     -16.5729      1.00000
    149     -16.5219      1.00000
    150     -16.4995      1.00000
    151     -16.4660      1.00000
    152     -16.4268      1.00000
    153     -16.2788      1.00000
    154     -16.2364      1.00000
    155     -16.2203      1.00000
    156     -16.1221      1.00000
    157     -16.0986      1.00000
    158     -16.0498      1.00000
    159     -15.9802      1.00000
    160     -15.9697      1.00000
    161     -15.9615      1.00000
    162     -15.9532      1.00000
    163     -15.9517      1.00000
    164     -15.9451      1.00000
    165     -15.9087      1.00000
    166     -15.9064      1.00000
    167     -15.8972      1.00000
    168     -15.8831      1.00000
    169     -15.8723      1.00000
    170     -15.8644      1.00000
    171     -15.8562      1.00000
    172     -15.8471      1.00000
    173     -15.8415      1.00000
    174     -15.8301      1.00000
    175     -15.8103      1.00000
    176     -15.8055      1.00000
    177     -15.7801      1.00000
    178     -15.7518      1.00000
    179     -15.6982      1.00000
    180     -15.6665      1.00000
    181     -15.6600      1.00000
    182     -15.6475      1.00000
    183     -15.6395      1.00000
    184     -15.6324      1.00000
    185     -15.6293      1.00000
    186     -15.6058      1.00000
    187     -15.5772      1.00000
    188     -15.5620      1.00000
    189     -15.5545      1.00000
    190     -15.5429      1.00000
    191     -15.5312      1.00000
    192     -15.5263      1.00000
    193     -15.5158      1.00000
    194     -15.4985      1.00000
    195     -15.4836      1.00000
    196     -15.4758      1.00000
    197     -15.4648      1.00000
    198     -15.4579      1.00000
    199     -15.4463      1.00000
    200     -15.4383      1.00000
    201     -15.4294      1.00000
    202     -15.4105      1.00000
    203     -15.4008      1.00000
    204     -15.3715      1.00000
    205     -15.3469      1.00000
    206     -15.3327      1.00000
    207     -15.3031      1.00000
    208     -15.1683      1.00000
    209     -15.1051      1.00000
    210     -15.0726      1.00000
    211     -15.0425      1.00000
    212     -13.2858      1.00000
    213      -6.4651      1.00000
    214      -6.0994      1.00000
    215      -4.3057      1.00000
    216      -3.0488      1.00000
    217      -3.0160      1.00000
    218      -3.0143      1.00000
    219      -2.9838      1.00000
    220      -2.9780      1.00000
    221      -2.9680      1.00000
    222      -2.9657      1.00000
    223      -2.9565      1.00000
    224      -2.9228      1.00000
    225      -2.9030      1.00000
    226      -2.9004      1.00000
    227      -2.8867      1.00000
    228      -2.8485      1.00000
    229      -2.8463      1.00000
    230      -2.8415      1.00000
    231      -2.8025      1.00000
    232      -2.7695      1.00000
    233      -2.7469      1.00000
    234      -2.7314      1.00000
    235      -2.6413      1.00000
    236      -2.5102      1.00000
    237      -2.5009      1.00000
    238      -2.4295      1.00000
    239      -2.3727      1.00000
    240      -2.3702      1.00000
    241      -2.3244      1.00000
    242      -2.3184      1.00000
    243      -2.2633      1.00000
    244      -2.1693      1.00000
    245      -2.1478      1.00000
    246      -2.1337      1.00000
    247      -2.0912      1.00000
    248      -1.9843      1.00000
    249      -1.9796      1.00000
    250      -1.9773      1.00000
    251      -1.9325      1.00000
    252      -1.9292      1.00000
    253      -1.9202      1.00000
    254      -1.9116      1.00000
    255      -1.9066      1.00000
    256      -1.9024      1.00000
    257      -1.8871      1.00000
    258      -1.8814      1.00000
    259      -1.8648      1.00000
    260      -1.8568      1.00000
    261      -1.8312      1.00000
    262      -1.8115      1.00000
    263      -1.7808      1.00000
    264      -1.7789      1.00000
    265      -1.7604      1.00000
    266      -1.7435      1.00000
    267      -1.7188      1.00000
    268      -1.7107      1.00000
    269      -1.7013      1.00000
    270      -1.6632      1.00000
    271      -1.6513      1.00000
    272      -1.6405      1.00000
    273      -1.6400      1.00000
    274      -1.6084      1.00000
    275      -1.5946      1.00000
    276      -1.5756      1.00000
    277      -1.5636      1.00000
    278      -1.4588      1.00000
    279      -1.4381      1.00000
    280      -1.4229      1.00000
    281      -1.4124      1.00000
    282      -1.3613      1.00000
    283      -1.3540      1.00000
    284      -1.3196      1.00000
    285      -1.2960      1.00000
    286      -1.2912      1.00000
    287      -1.2618      1.00000
    288      -1.2564      1.00000
    289      -1.2315      1.00000
    290      -1.2243      1.00000
    291      -1.2172      1.00000
    292      -1.2108      1.00000
    293      -1.1835      1.00000
    294      -1.1749      1.00000
    295      -1.1560      1.00000
    296      -1.1478      1.00000
    297      -1.1290      1.00000
    298      -1.1242      1.00000
    299      -1.1090      1.00000
    300      -1.1001      1.00000
    301      -1.0824      1.00000
    302      -1.0779      1.00000
    303      -1.0630      1.00000
    304      -1.0538      1.00000
    305      -1.0374      1.00000
    306      -1.0230      1.00000
    307      -1.0175      1.00000
    308      -0.9946      1.00000
    309      -0.9733      1.00000
    310      -0.9552      1.00000
    311      -0.9515      1.00000
    312      -0.9492      1.00000
    313      -0.9479      1.00000
    314      -0.9126      1.00000
    315      -0.9065      1.00000
    316      -0.8996      1.00000
    317      -0.8392      1.00000
    318      -0.8179      1.00000
    319      -0.7975      1.00000
    320      -0.7551      1.00000
    321      -0.7127      1.00000
    322      -0.7101      1.00000
    323      -0.6310      1.00000
    324      -0.5963      1.00000
    325      -0.5451      1.00000
    326      -0.5314      1.00000
    327      -0.4901      1.00000
    328      -0.3433      1.00000
    329      -0.2877      1.00000
    330      -0.2353      1.00000
    331      -0.2186      1.00000
    332      -0.2045      1.00000
    333      -0.1672      1.00000
    334      -0.1356      1.00000
    335      -0.1246      1.00000
    336      -0.1034      1.00000
    337      -0.1006      1.00000
    338      -0.0857      1.00000
    339      -0.0677      1.00000
    340      -0.0474      1.00000
    341      -0.0390      1.00000
    342      -0.0338      1.00000
    343      -0.0267      1.00000
    344      -0.0156      1.00000
    345       0.0606      1.00000
    346       0.0724      1.00000
    347       0.1169      1.00000
    348       0.1403      1.00000
    349       0.1696      1.00000
    350       0.2883      1.00000
    351       0.3345      1.00000
    352       0.3563      1.00000
    353       0.3791      1.00000
    354       0.4019      1.00000
    355       0.4128      1.00000
    356       0.4476      1.00000
    357       0.4596      1.00000
    358       0.4870      1.00000
    359       0.4928      1.00000
    360       0.5388      1.00000
    361       0.5499      1.00000
    362       0.5611      1.00000
    363       0.5942      1.00000
    364       0.6286      1.00000
    365       0.6538      1.00000
    366       0.6629      1.00000
    367       0.6886      1.00000
    368       0.7165      1.00000
    369       0.7246      1.00000
    370       0.7497      1.00000
    371       0.7783      1.00000
    372       0.8002      1.00000
    373       0.8311      1.00000
    374       0.8412      1.00000
    375       0.9301      1.00000
    376       0.9346      1.00000
    377       0.9995      1.00000
    378       1.0338      1.00000
    379       1.0666      1.00000
    380       1.0766      1.00000
    381       1.0874      1.00000
    382       1.1353      1.00000
    383       1.1624      1.00000
    384       1.1833      1.00000
    385       1.1933      1.00000
    386       1.2208      1.00000
    387       1.2452      1.00000
    388       1.2646      1.00000
    389       1.2967      1.00000
    390       1.2981      1.00000
    391       1.3120      1.00000
    392       1.3253      1.00000
    393       1.3648      1.00000
    394       1.3692      1.00000
    395       1.3727      1.00000
    396       1.3913      1.00000
    397       1.3949      1.00000
    398       1.4002      1.00000
    399       1.4164      1.00000
    400       1.4245      1.00000
    401       1.4376      1.00000
    402       1.4433      1.00000
    403       1.4513      1.00000
    404       1.4872      1.00000
    405       1.5089      1.00000
    406       1.5456      1.00000
    407       1.5609      1.00000
    408       1.5916      1.00000
    409       1.6227      1.00000
    410       1.6452      1.00000
    411       1.6629      1.00000
    412       1.6804      1.00000
    413       1.7799      1.00000
    414       1.8626      1.00000
    415       1.9063      1.00000
    416       1.9408      1.00000
    417       1.9616      1.00000
    418       1.9763      1.00000
    419       1.9837      1.00000
    420       1.9897      1.00000
    421       2.0074      1.00000
    422       2.0264      1.00000
    423       2.0857      1.00000
    424       2.1326      1.00000
    425       2.1385      1.00000
    426       2.1571      1.00000
    427       5.0214      0.00000
    428       6.0196      0.00000
    429       6.3599      0.00000
    430       6.4571      0.00000
    431       6.7504      0.00000
    432       6.8929      0.00000
    433       6.9074      0.00000
    434       6.9260      0.00000
    435       6.9502      0.00000
    436       6.9594      0.00000
    437       6.9661      0.00000
    438       6.9767      0.00000
    439       6.9917      0.00000
    440       7.0570      0.00000
    441       7.0898      0.00000
    442       7.0934      0.00000
    443       7.1012      0.00000
    444       7.1123      0.00000
    445       7.1155      0.00000
    446       7.1331      0.00000
    447       7.1386      0.00000
    448       7.1541      0.00000
    449       7.1545      0.00000
    450       7.1751      0.00000
    451       7.1895      0.00000
    452       7.1986      0.00000
    453       7.2087      0.00000
    454       7.2272      0.00000
    455       7.2612      0.00000
    456       7.2676      0.00000
    457       7.2736      0.00000
    458       7.2762      0.00000
    459       7.2903      0.00000
    460       7.3062      0.00000
    461       7.3244      0.00000
    462       7.3524      0.00000
    463       7.3598      0.00000
    464       7.3882      0.00000
    465       7.3987      0.00000
    466       7.4253      0.00000
    467       7.4326      0.00000
    468       7.4417      0.00000
    469       7.4664      0.00000
    470       7.4701      0.00000
    471       7.4877      0.00000
    472       7.5080      0.00000
    473       7.5115      0.00000
    474       7.5394      0.00000
    475       7.5545      0.00000
    476       7.5618      0.00000
    477       7.5754      0.00000
    478       7.5955      0.00000
    479       7.6049      0.00000
    480       7.6092      0.00000
    481       7.6222      0.00000
    482       7.6278      0.00000
    483       7.6649      0.00000
    484       7.6745      0.00000
    485       7.6898      0.00000
    486       7.7194      0.00000
    487       7.7375      0.00000
    488       7.7636      0.00000
    489       7.7795      0.00000
    490       7.8674      0.00000
    491       7.8747      0.00000
    492       7.8800      0.00000
    493       7.8858      0.00000
    494       7.9115      0.00000
    495       7.9168      0.00000
    496       7.9531      0.00000
    497       7.9624      0.00000
    498       7.9677      0.00000
    499       7.9816      0.00000
    500       7.9931      0.00000
    501       8.0169      0.00000
    502       8.0406      0.00000
    503       8.0573      0.00000
    504       8.1065      0.00000
    505       8.1690      0.00000
    506       8.2444      0.00000
    507       8.2810      0.00000
    508       8.2874      0.00000
    509       8.3008      0.00000
    510       8.3423      0.00000
    511       8.3447      0.00000
    512       8.3792      0.00000
    513       8.3829      0.00000
    514       8.3871      0.00000
    515       8.4074      0.00000
    516       8.4291      0.00000
    517       8.4593      0.00000
    518       8.4743      0.00000
    519       8.4833      0.00000
    520       8.5048      0.00000
    521       8.5753      0.00000
    522       8.5945      0.00000
    523       8.5960      0.00000
    524       8.6547      0.00000
    525       8.6608      0.00000
    526       8.7341      0.00000
    527       8.8284      0.00000
    528       8.8456      0.00000
    529       8.8784      0.00000
    530       8.9017      0.00000
    531       8.9491      0.00000
    532       8.9826      0.00000
    533       9.0095      0.00000
    534       9.0262      0.00000
    535       9.0552      0.00000
    536       9.1116      0.00000
    537       9.1546      0.00000
    538       9.1921      0.00000
    539       9.1942      0.00000
    540       9.2203      0.00000
    541       9.2343      0.00000
    542       9.2617      0.00000
    543       9.2753      0.00000
    544       9.3512      0.00000
    545       9.3624      0.00000
    546       9.4996      0.00000
    547       9.5319      0.00000
    548       9.6903      0.00000
    549       9.7128      0.00000
    550       9.7862      0.00000
    551       9.8203      0.00000
    552       9.8262      0.00000
    553       9.8495      0.00000
    554       9.8889      0.00000
    555       9.9007      0.00000
    556       9.9182      0.00000
    557       9.9376      0.00000
    558       9.9624      0.00000
    559       9.9833      0.00000
    560      10.0130      0.00000
    561      10.0647      0.00000
    562      10.0677      0.00000
    563      10.0945      0.00000
    564      10.1431      0.00000
    565      10.1609      0.00000
    566      10.1977      0.00000
    567      10.2138      0.00000
    568      10.2274      0.00000
 Fermi energy:         2.3966442099

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4895      1.00000
      2     -58.4795      1.00000
      3     -58.4663      1.00000
      4     -58.4659      1.00000
      5     -58.4607      1.00000
      6     -58.4563      1.00000
      7     -58.4450      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.013  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.046   0.516  -0.293   0.009  -0.314   0.029  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.033   0.056  -0.005   0.301  -0.006   0.019  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.007
 -0.003  -0.046   0.005   0.002   0.020   0.030   0.010   0.045   3.162  -0.069   0.079   0.584   0.178  -1.887   0.041  -0.054
  0.037   0.516  -0.081   0.001   0.002  -0.453  -0.033   0.012  -0.069   4.294  -0.603  -0.050  -1.328   0.041  -2.672   0.376
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.056  -0.010   0.079  -0.603   8.542   0.054   0.523  -0.055   0.372  -5.563
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.050   0.054   3.256   0.058  -0.373   0.030  -0.037
 -0.032  -0.314   0.093   0.062  -0.003   0.452   0.301  -0.014   0.178  -1.328   0.523   0.058  10.445  -0.122   0.864  -0.361
  0.003   0.029  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.887   0.041  -0.055  -0.373  -0.122   1.132  -0.026   0.038
 -0.034  -0.322   0.071  -0.002  -0.002   0.289   0.019  -0.007   0.041  -2.672   0.372   0.030   0.864  -0.026   1.689  -0.244
  0.014   0.192  -0.036  -0.015   0.002  -0.132  -0.034   0.007  -0.054   0.376  -5.563  -0.037  -0.361   0.038  -0.244   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.030  -0.037  -2.068  -0.039   0.242  -0.019   0.026
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.009  -0.122   0.861  -0.363  -0.039  -6.923   0.085  -0.579   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.166
    6        2.232   6.317   1.696  10.245
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.314   1.674  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.230
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.167
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.128
  104        1.576   3.551   0.000   5.127
  105        1.578   3.562   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.294  57.817 725.942



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1180: real time    0.1210
    FORLOC:  cpu time    0.0328: real time    0.0328
    FORHF :  cpu time  115.7151: real time  116.7926
    FORNL :  cpu time    0.8156: real time    0.8164
    STRESS:  cpu time    2.5187: real time    2.5197
    FORCOR:  cpu time    0.3466: real time    0.3467
    FORHAR:  cpu time    0.0451: real time    0.0451
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.86349-21476.67451-14972.80769   210.41603   312.45754   305.16572
  Hartree  7278.56540  7281.13266 11516.55323    88.50962   194.00058   190.36499
  E(xc)   -3311.03885 -3311.04260 -3309.93961     0.37508     0.23079     0.22119
  Local     -83.93370   -87.30501-10773.13215  -275.54965  -498.35713  -487.74297
  n-local -1039.49224 -1039.40429 -1036.39953    -2.49567    -2.45699    -2.47629
  augment  2306.36885  2306.33251  2302.11987    -1.31790     0.28440     0.30445
  Kinetic 15836.38705 15836.24391 15789.42496   -19.29863    -4.05415    -3.68820
  Fock    -2681.58694 -2681.42213 -2681.27861    -0.65649    -1.04137    -1.04711
  -------------------------------------------------------------------------------------
  Total      -2.35069    -2.89625     3.78369    -0.01761     1.06366     1.10177
  in kB      -3.06739    -3.77928     4.93729    -0.02298     1.38796     1.43769
  external pressure =       -0.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.887E+02 -.396E+01   0.114E+02 -.895E+02 0.424E+01   0.904E-01 -.267E+01 -.543E+00   0.255E-02 0.176E-02 -.153E-02
   0.149E+02 -.192E+03 0.166E+02   -.151E+02 0.190E+03 -.181E+02   -.570E-01 -.206E+01 -.157E+01   -.322E-02 -.186E-02 0.266E-02
   0.191E+03 -.156E+02 -.181E+02   -.189E+03 0.158E+02 0.196E+02   0.203E+01 0.435E-01 0.154E+01   -.434E-02 -.251E-03 -.812E-03
   0.313E+02 0.532E+02 0.184E+01   -.314E+02 -.532E+02 -.182E+01   0.535E-01 -.162E-01 0.971E-01   -.531E-02 -.862E-03 -.178E-02
   0.446E+02 -.447E+02 0.526E+00   -.444E+02 0.445E+02 -.535E+00   0.326E+00 -.289E+00 0.379E-01   -.920E-04 -.348E-02 -.689E-03
   -.897E+02 0.100E+02 0.172E+01   0.905E+02 -.100E+02 -.212E+01   0.259E+01 -.461E-01 0.483E+00   -.274E-02 0.440E-02 -.486E-03
   -.179E+02 0.158E+02 0.125E+01   0.182E+02 -.161E+02 -.123E+01   0.298E+00 -.286E+00 0.442E-01   -.170E-02 0.281E-02 0.910E-03
   -.528E+02 -.302E+02 -.125E+01   0.528E+02 0.303E+02 0.122E+01   0.449E-01 0.152E-01 -.503E-01   0.109E-02 -.130E-03 -.183E-03
   0.149E+02 0.103E+02 -.294E+03   -.154E+02 -.955E+01 0.291E+03   -.359E+00 0.153E+01 -.156E+01   -.326E-02 -.399E-02 -.168E-02
   -.170E+01 0.787E+02 -.148E+03   0.156E+01 -.806E+02 0.150E+03   -.823E-01 -.168E+01 0.118E+01   -.898E-02 -.263E-02 0.426E-03
   -.517E+00 -.104E+03 -.413E+02   0.245E+00 0.102E+03 0.403E+02   -.218E+00 -.232E+01 -.132E+00   0.398E-02 0.339E-02 0.326E-03
   0.459E+02 -.307E+02 -.448E+02   -.458E+02 0.306E+02 0.451E+02   -.154E+00 0.846E-02 0.136E+00   -.789E-03 0.909E-03 0.624E-03
   0.435E+02 0.294E+02 -.618E+02   -.437E+02 -.295E+02 0.615E+02   -.110E-01 -.158E+00 -.337E+00   -.273E-02 0.805E-03 -.403E-02
   0.234E+02 0.485E+01 -.181E+02   -.233E+02 -.485E+01 0.181E+02   -.367E-02 -.989E-01 -.235E-01   0.620E-02 0.565E-03 -.922E-03
   -.477E+02 -.213E+02 -.294E+02   0.476E+02 0.213E+02 0.299E+02   -.164E-01 -.713E-02 0.356E+00   -.186E-02 0.149E-02 0.122E-02
   -.207E+02 0.217E+02 -.325E+02   0.209E+02 -.218E+02 0.324E+02   0.137E+00 -.130E+00 -.121E+00   -.443E-02 0.430E-02 -.356E-02
   -.254E+02 0.285E+00 -.107E+02   0.254E+02 -.273E+00 0.108E+02   -.105E+00 -.107E+00 0.121E+00   0.753E-02 0.168E-02 -.504E-02
   0.299E+02 -.307E+02 0.142E+00   -.291E+02 0.299E+02 -.159E+00   0.602E+00 -.606E+00 -.366E-01   -.251E-03 -.217E-02 0.101E-02
   -.935E+00 0.196E+02 0.579E+01   0.389E+00 -.187E+02 -.538E+01   -.937E+00 0.596E+00 0.285E+00   -.510E-02 0.327E-02 0.124E-02
   0.240E+02 -.453E+01 -.511E+01   -.240E+02 0.448E+01 0.506E+01   0.867E-01 -.112E+00 0.797E-01   0.142E-02 -.372E-02 0.493E-02
   0.638E+01 -.236E+02 0.419E+01   -.632E+01 0.236E+02 -.415E+01   0.131E+00 -.650E-01 -.164E+00   -.409E-02 0.484E-03 0.199E-02
   0.259E+01 0.227E+02 0.182E+02   -.272E+01 -.225E+02 -.180E+02   -.149E+00 0.176E+00 0.175E+00   0.203E-02 0.382E-03 -.389E-02
   0.205E+01 -.371E+00 0.107E+00   -.195E+01 0.268E+00 -.856E-01   0.111E+00 -.339E-01 0.132E-01   0.195E-02 0.514E-03 -.187E-02
   -.184E+02 -.890E+00 -.520E+01   0.175E+02 0.147E+01 0.478E+01   -.632E+00 0.804E+00 -.258E+00   -.527E-02 -.405E-02 0.232E-02
   -.270E+01 0.336E+01 0.638E-01   0.292E+01 -.360E+01 -.730E-01   0.146E+00 -.210E+00 0.372E-03   0.593E-02 0.202E-02 -.131E-02
   -.221E+02 -.202E+01 -.179E+02   0.219E+02 0.211E+01 0.177E+02   -.161E+00 0.438E-01 -.162E+00   -.129E-02 -.140E-03 -.206E-02
   -.110E+02 -.148E+02 0.294E+03   0.102E+02 0.153E+02 -.291E+03   -.146E+01 0.326E+00 0.147E+01   -.670E-03 -.614E-03 0.527E-02
   0.204E+02 0.486E+02 0.309E+02   -.204E+02 -.486E+02 -.314E+02   0.364E-01 0.150E-01 -.352E+00   -.156E-02 0.498E-02 0.295E-02
   0.293E+02 -.462E+02 0.454E+02   -.293E+02 0.462E+02 -.456E+02   -.432E-01 0.953E-01 -.128E+00   -.242E-03 -.532E-02 -.134E-02
   0.109E+03 0.589E+00 0.406E+02   -.106E+03 -.359E+00 -.396E+02   0.244E+01 0.227E+00 0.984E-01   -.614E-02 0.161E-02 0.336E-03
   -.379E+00 0.254E+02 0.102E+02   0.377E+00 -.254E+02 -.102E+02   0.125E+00 0.517E-01 -.131E+00   0.205E-02 -.776E-03 -.179E-02
   -.525E+01 -.246E+02 0.176E+02   0.525E+01 0.245E+02 -.176E+02   0.433E-01 -.115E+00 0.294E-03   0.128E-02 -.232E-02 0.255E-02
   -.822E+02 0.213E+01 0.147E+03   0.841E+02 -.199E+01 -.148E+03   0.167E+01 0.884E-01 -.124E+01   0.541E-02 0.296E-02 0.347E-02
   -.215E+02 0.206E+02 0.319E+02   0.216E+02 -.208E+02 -.318E+02   0.265E+00 -.181E+00 0.722E-01   0.143E-02 -.124E-02 0.185E-02
   -.300E+02 -.395E+02 0.628E+02   0.301E+02 0.396E+02 -.625E+02   0.130E+00 0.109E+00 0.398E+00   0.246E-02 0.127E-02 -.179E-02
   0.920E+01 0.875E+01 -.134E+03   -.951E+01 -.787E+01 0.138E+03   0.260E+00 -.774E+00 -.358E+01   0.152E-02 0.341E-02 -.565E-02
   0.103E+01 0.926E+02 0.771E+02   -.113E+01 -.102E+03 -.842E+02   0.761E-01 0.789E+01 0.620E+01   0.316E-02 0.386E-02 0.111E-02
   0.910E+01 -.375E+02 0.677E+02   -.908E+01 0.352E+02 -.759E+02   -.985E-02 0.206E+01 0.721E+01   -.152E-02 -.194E-02 -.476E-02
   0.507E+02 -.402E+01 0.632E+02   -.518E+02 0.397E+01 -.708E+02   0.100E+01 0.395E-01 0.657E+01   -.573E-04 0.619E-03 -.177E-02
   0.112E+02 0.184E+02 0.861E+02   -.109E+02 -.190E+02 -.933E+02   -.275E+00 0.527E+00 0.628E+01   0.472E-02 0.727E-03 -.119E-02
   0.775E+01 -.979E+01 0.882E+02   -.682E+01 0.959E+01 -.955E+02   -.811E+00 0.183E+00 0.642E+01   0.171E-02 0.416E-03 -.219E-02
   -.317E+02 0.445E+01 0.730E+02   0.318E+02 -.450E+01 -.800E+02   -.362E-01 0.426E-01 0.606E+01   -.816E-03 0.102E-02 -.885E-04
   -.111E+02 0.140E+02 0.938E+02   0.111E+02 -.146E+02 -.101E+03   -.277E-01 0.555E+00 0.642E+01   0.114E-02 -.127E-02 -.332E-02
   -.151E+02 -.120E+02 0.926E+02   0.146E+02 0.118E+02 -.100E+03   0.400E+00 0.120E+00 0.663E+01   0.276E-02 0.176E-02 -.993E-04
   0.182E+03 0.793E+02 -.724E+01   -.222E+03 -.116E+03 0.253E+01   0.351E+02 0.318E+02 0.409E+01   0.272E-02 0.299E-02 -.545E-02
   -.263E+02 0.276E+03 -.178E+03   0.271E+02 -.294E+03 0.190E+03   -.670E+00 0.165E+02 -.110E+02   -.220E-03 0.173E-02 -.207E-02
   -.104E+01 0.541E+02 -.745E+02   0.117E+01 -.639E+02 0.796E+02   -.111E+00 0.850E+01 -.444E+01   -.122E-02 -.218E-03 0.351E-02
   0.634E+02 -.304E+02 -.121E+03   -.658E+02 0.296E+02 0.129E+03   0.217E+01 0.616E+00 -.687E+01   -.186E-03 0.242E-02 0.274E-02
   0.840E+02 0.379E+02 -.121E+03   -.871E+02 -.374E+02 0.128E+03   0.270E+01 -.467E+00 -.621E+01   -.131E-02 0.325E-02 -.460E-03
   0.186E+02 0.850E+01 -.101E+03   -.193E+02 -.933E+01 0.108E+03   0.616E+00 0.721E+00 -.644E+01   0.130E-02 0.141E-02 -.155E-03
   -.337E+02 -.234E+02 -.108E+03   0.325E+02 0.240E+02 0.116E+03   0.101E+01 -.496E+00 -.675E+01   -.164E-02 -.149E-02 -.107E-02
   -.185E+02 0.278E+02 -.102E+03   0.175E+02 -.285E+02 0.109E+03   0.930E+00 0.592E+00 -.598E+01   -.213E-02 0.231E-02 0.483E-04
   -.156E+02 0.356E+01 -.106E+03   0.158E+02 -.425E+01 0.113E+03   -.118E+00 0.600E+00 -.674E+01   0.211E-02 0.164E-02 -.149E-02
   -.994E+01 -.932E+01 0.137E+03   0.906E+01 0.961E+01 -.141E+03   0.774E+00 -.253E+00 0.388E+01   -.195E-02 -.101E-03 -.106E-02
   -.613E+01 0.317E+02 -.708E+02   0.638E+01 -.318E+02 0.776E+02   -.215E+00 0.290E-01 -.591E+01   0.231E-02 0.881E-03 0.269E-02
   0.468E+01 -.492E+02 -.625E+02   -.473E+01 0.502E+02 0.700E+02   0.541E-01 -.913E+00 -.648E+01   -.133E-02 -.273E-02 -.178E-02
   0.355E+02 -.902E+01 -.673E+02   -.329E+02 0.899E+01 0.755E+02   -.233E+01 0.341E-01 -.717E+01   -.133E-02 -.837E-03 0.432E-02
   0.116E+02 0.159E+02 -.927E+02   -.114E+02 -.155E+02 0.100E+03   -.199E+00 -.366E+00 -.666E+01   -.226E-02 -.298E-02 0.250E-02
   0.113E+02 -.847E+01 -.890E+02   -.113E+02 0.760E+01 0.964E+02   -.548E-01 0.760E+00 -.649E+01   0.159E-04 -.222E-02 -.919E-03
   -.942E+02 -.108E+01 -.754E+02   0.103E+03 0.118E+01 0.823E+02   -.813E+01 -.810E-01 -.606E+01   -.432E-03 -.903E-03 0.775E-03
   -.162E+02 0.119E+02 -.956E+02   0.171E+02 -.120E+02 0.103E+03   -.772E+00 0.126E+00 -.659E+01   -.479E-03 -.306E-02 0.987E-03
   -.175E+02 -.108E+02 -.864E+02   0.180E+02 0.106E+02 0.936E+02   -.438E+00 0.231E+00 -.632E+01   0.156E-02 -.130E-02 0.964E-03
   -.831E+02 -.183E+03 0.164E+01   0.120E+03 0.223E+03 0.323E+01   -.321E+02 -.351E+02 -.422E+01   -.575E-02 -.250E-05 -.650E-02
   0.228E+02 0.343E+02 0.108E+03   -.233E+02 -.331E+02 -.116E+03   0.386E+00 -.101E+01 0.669E+01   -.360E-02 0.240E-02 -.593E-03
   0.297E+02 -.640E+02 0.121E+03   -.290E+02 0.665E+02 -.129E+03   -.662E+00 -.221E+01 0.684E+01   -.144E-02 -.764E-03 -.827E-03
   -.508E+02 0.156E+01 0.732E+02   0.603E+02 -.178E+01 -.782E+02   -.828E+01 0.193E+00 0.435E+01   0.265E-02 0.157E-02 -.329E-03
   -.421E+01 0.141E+02 0.106E+03   0.501E+01 -.141E+02 -.114E+03   -.699E+00 0.206E-01 0.678E+01   -.897E-03 0.349E-02 0.240E-02
   -.922E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.816E+00 -.620E+00 0.651E+01   0.286E-03 0.212E-03 0.228E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.726E+00 0.110E+02   -.695E-03 -.615E-03 0.291E-02
   -.291E+02 0.189E+02 0.103E+03   0.299E+02 -.179E+02 -.110E+03   -.692E+00 -.867E+00 0.606E+01   0.308E-02 -.245E-03 0.274E-02
   -.388E+02 -.849E+02 0.120E+03   0.384E+02 0.881E+02 -.127E+03   0.385E+00 -.283E+01 0.611E+01   0.466E-02 0.208E-02 -.179E-02
   0.230E+01 -.481E+02 0.171E+03   -.147E+01 0.498E+02 -.181E+03   -.718E+00 -.142E+01 0.841E+01   -.244E-02 -.145E-03 0.297E-02
   -.137E+02 0.338E+02 0.162E+03   0.155E+02 -.335E+02 -.170E+03   -.155E+01 -.301E+00 0.665E+01   -.370E-02 0.902E-03 -.580E-04
   0.119E+02 0.285E+00 0.104E+03   -.121E+02 0.115E+00 -.110E+03   0.149E+00 -.353E+00 0.538E+01   0.474E-03 -.108E-02 -.731E-03
   0.335E+02 -.221E+02 0.124E+03   -.357E+02 0.221E+02 -.133E+03   0.196E+01 -.595E-01 0.706E+01   -.148E-02 -.330E-02 0.152E-02
   0.376E+02 0.146E+02 0.106E+03   -.401E+02 -.140E+02 -.113E+03   0.217E+01 -.503E+00 0.569E+01   -.346E-02 0.967E-03 0.117E-02
   -.107E+01 0.267E+01 0.103E+03   0.867E+00 -.276E+01 -.109E+03   0.182E+00 0.710E-01 0.606E+01   0.947E-03 0.388E-03 -.320E-03
   -.177E+02 -.320E+02 0.157E+03   0.169E+02 0.331E+02 -.166E+03   0.731E+00 -.101E+01 0.758E+01   -.204E-02 -.284E-02 0.119E-02
   -.498E+00 0.307E+02 0.128E+03   -.138E+01 -.313E+02 -.135E+03   0.164E+01 0.565E+00 0.556E+01   -.153E-02 -.338E-02 0.967E-03
   -.856E+01 0.878E+00 0.114E+03   0.848E+01 -.865E+00 -.121E+03   0.745E-01 -.142E-01 0.677E+01   0.337E-02 -.143E-02 0.915E-03
   -.196E+02 -.801E+01 -.133E+03   0.211E+02 0.855E+01 0.148E+03   -.125E+01 -.462E+00 -.128E+02   -.243E-02 -.137E-02 -.316E-03
   0.604E+01 0.627E+01 -.741E+02   -.591E+01 -.565E+01 0.790E+02   -.120E+00 -.530E+00 -.424E+01   0.330E-02 0.969E-03 0.705E-03
   0.119E+02 0.473E+01 -.882E+02   -.119E+02 -.593E+01 0.944E+02   0.183E-01 0.105E+01 -.541E+01   0.179E-02 -.120E-02 0.604E-02
   0.222E+02 -.715E+01 -.918E+02   -.231E+02 0.741E+01 0.999E+02   0.788E+00 -.215E+00 -.709E+01   -.283E-02 -.202E-02 0.327E-02
   -.500E+01 0.778E+01 -.915E+02   0.549E+01 -.757E+01 0.982E+02   -.438E+00 -.179E+00 -.583E+01   0.370E-02 -.157E-02 0.195E-02
   -.477E+01 -.276E+01 -.993E+02   0.512E+01 0.263E+01 0.107E+03   -.305E+00 0.124E+00 -.652E+01   0.516E-03 -.280E-02 0.215E-02
   0.164E+01 -.146E+02 -.640E+02   -.189E+01 0.160E+02 0.688E+02   0.218E+00 -.121E+01 -.420E+01   -.149E-02 -.355E-02 0.317E-02
   -.460E+01 0.103E+02 -.103E+03   0.458E+01 -.108E+02 0.111E+03   0.270E-01 0.402E+00 -.659E+01   -.155E-02 -.879E-03 -.229E-02
   -.679E+01 -.154E+02 -.116E+03   0.665E+01 0.168E+02 0.125E+03   0.114E+00 -.125E+01 -.782E+01   0.230E-02 -.221E-03 0.208E-02
   0.474E+02 -.322E+01 -.170E+03   -.491E+02 0.244E+01 0.180E+03   0.148E+01 0.680E+00 -.835E+01   -.163E-02 -.184E-02 0.289E-02
   0.304E+02 0.165E+02 -.158E+03   -.315E+02 -.156E+02 0.167E+03   0.919E+00 -.789E+00 -.764E+01   0.104E-02 0.350E-02 -.113E-02
   0.230E+02 -.324E+02 -.123E+03   -.233E+02 0.347E+02 0.131E+03   0.222E+00 -.195E+01 -.696E+01   0.152E-02 0.134E-02 0.170E-02
   0.972E+00 -.129E+02 -.103E+03   -.150E+01 0.131E+02 0.109E+03   0.460E+00 -.222E+00 -.531E+01   -.120E-03 0.158E-02 0.246E-02
   -.122E+01 0.884E+01 -.113E+03   0.127E+01 -.879E+01 0.120E+03   -.388E-01 -.401E-01 -.670E+01   -.501E-03 0.573E-03 0.650E-03
   -.608E+00 0.444E+00 -.103E+03   0.471E+00 -.194E+00 0.110E+03   0.117E+00 -.223E+00 -.611E+01   0.304E-02 0.174E-02 -.246E-02
   -.325E+02 0.128E+02 -.162E+03   0.321E+02 -.145E+02 0.170E+03   0.360E+00 0.151E+01 -.669E+01   0.228E-02 0.165E-02 0.116E-02
   -.311E+02 -.747E+00 -.128E+03   0.318E+02 0.265E+01 0.135E+03   -.549E+00 -.167E+01 -.557E+01   0.112E-02 0.114E-02 -.809E-03
   -.133E+02 -.359E+02 -.106E+03   0.126E+02 0.383E+02 0.112E+03   0.587E+00 -.209E+01 -.566E+01   0.231E-02 0.257E-02 0.301E-03
   0.756E+01 0.200E+02 0.135E+03   -.811E+01 -.216E+02 -.149E+03   0.488E+00 0.133E+01 0.128E+02   -.145E-02 -.319E-02 0.305E-02
   0.167E+02 -.285E+01 0.648E+02   -.184E+02 0.318E+01 -.697E+02   0.146E+01 -.293E+00 0.428E+01   -.749E-03 0.162E-02 -.158E-02
   0.623E+01 -.200E+02 0.921E+02   -.638E+01 0.208E+02 -.100E+03   0.123E+00 -.688E+00 0.707E+01   0.368E-02 -.321E-02 -.691E-04
   -.511E+01 -.114E+02 0.884E+02   0.634E+01 0.113E+02 -.946E+02   -.107E+01 0.598E-01 0.539E+01   0.217E-02 -.418E-02 -.125E-02
   0.191E+02 0.717E+01 0.116E+03   -.209E+02 -.703E+01 -.125E+03   0.159E+01 -.121E+00 0.775E+01   0.869E-03 0.299E-02 -.368E-02
   0.109E+01 0.583E+01 0.992E+02   -.776E+00 -.625E+01 -.107E+03   -.277E+00 0.367E+00 0.654E+01   -.964E-03 -.317E-02 -.267E-02
   -.522E+01 -.594E+01 0.732E+02   0.451E+01 0.579E+01 -.779E+02   0.613E+00 0.136E+00 0.417E+01   0.121E-03 -.839E-03 -.901E-03
   -.840E+01 0.615E+01 0.103E+03   0.859E+01 -.625E+01 -.111E+03   -.167E+00 0.100E+00 0.661E+01   -.357E-02 -.274E-02 -.266E-03
   -.898E+01 0.486E+01 0.908E+02   0.891E+01 -.531E+01 -.975E+02   0.600E-01 0.394E+00 0.579E+01   0.492E-02 -.164E-02 -.746E-03
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.275E+02 -.625E+00   0.167E-12 -.959E-13 -.151E-11   -.109E+02 0.110E+02 0.149E+00   -.474E-02 -.106E-02 0.474E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02281      5.49249      2.37736        -0.003927     -0.000840      0.000892
      0.01327      9.19774      2.42643        -0.000959     -0.014201      0.000552
      4.03607      1.89580      2.34694         0.007158     -0.004014      0.003065
      3.79060      5.65510      2.39317         0.009007      0.001440      0.003235
      3.79973      9.43261      2.38992         0.003992      0.005139      0.002614
      7.73359      1.89321      2.39611         0.006741     -0.007012      0.005856
      7.58484      5.65040      2.39140         0.004784     -0.011995     -0.004627
      7.57853      9.44522      2.38620        -0.006362      0.009272      0.004881
     11.27829      0.04083      9.31504        -0.004113     -0.000776     -0.007728
     11.29698      3.59754      0.06796         0.014534      0.000307      0.000335
     -0.01310      7.46521     -0.01298        -0.005357      0.001787      0.002400
      3.77730     -0.00110     -0.00695         0.001190      0.000248      0.005445
      3.76875      3.77600      9.56023         0.003026      0.001244      0.002415
      3.78588      7.55069      0.00385        -0.003309     -0.001257     -0.001973
      7.53177      0.00648      0.00238         0.004131      0.006235      0.000891
      7.56095      3.77224     -0.01051        -0.000037     -0.006938      0.015797
      7.55200      7.55134      0.00960        -0.002949     -0.007655      0.005156
      1.95922     11.26588      7.17776        -0.004368     -0.001239     -0.007695
      1.83488      3.87833      7.25384         0.007488     -0.004895     -0.001160
      1.89913      7.56455      7.21146        -0.003935      0.001666     -0.008643
      5.66002      0.00918      7.14236         0.008409      0.000033     -0.008241
      5.64944      3.80039      7.19010        -0.005592     -0.005302      0.001088
      5.67748      7.55413      7.17879        -0.009335      0.007893      0.007770
      9.34448      0.06254      7.10375         0.012122      0.004918     -0.004810
      9.43895      3.77990      7.17754        -0.004092     -0.002776      0.000806
      9.42906      7.56926      7.16537         0.000282      0.005031      0.006354
      1.86923      1.94552      5.03915        -0.001803     -0.000917     -0.002755
      1.90721      5.69160      4.77639         0.003103      0.001433      0.004004
      1.90734      9.44613      4.78367         0.001151      0.003168      0.001823
      5.77476      1.91870      4.79136         0.007717     -0.001944     -0.003941
      5.68384      5.67349      4.76886        -0.000129      0.002674     -0.004782
      5.67838      9.43726      4.77271         0.000421      0.003169     -0.004804
      9.63699      1.92656      4.70561        -0.009052     -0.007351     -0.008830
      9.46893      5.66172      4.78628        -0.000114      0.000445     -0.002202
      9.45456      9.45884      4.79825         0.001220      0.004018      0.001552
     11.28964      1.79785      0.10175        -0.002153      0.004144      0.004350
     -0.00815      5.70855      0.35935        -0.003792     -0.013591     -0.003518
     -0.00877      9.65351      0.64258         0.001353      0.001916      0.005040
      3.79240      1.88890      0.36754        -0.001329     -0.001143     -0.005150
      3.78967      5.67317      0.41718        -0.008600     -0.000911     -0.001712
      3.82289      9.44246      0.41713        -0.007505     -0.000434     -0.001010
      7.59848      1.89082      0.40505         0.000114     -0.002796     -0.006925
      7.56442      5.67361      0.41055         0.000537      0.004846      0.002384
      7.52980      9.44275      0.41123         0.001089     -0.003144     -0.000689
      0.51343      0.53777      2.30249         0.018723      0.011007      0.009339
      0.06399      3.78458      1.90382         0.002060      0.005857     -0.003644
      0.01489      7.49596      2.00232         0.002735      0.010802     -0.006651
      3.74626      0.02212      1.96587        -0.000736     -0.003072     -0.009952
      3.73389      3.75952      1.97679        -0.002986      0.002554     -0.004508
      3.76442      7.55935      1.98840        -0.004080     -0.006429     -0.000826
      7.56532      0.00374      1.96339         0.001439     -0.006499     -0.004153
      7.58173      3.78056      1.97936         0.003476      0.000355     -0.000998
      7.58151      7.56054      1.98804        -0.000559     -0.001437      0.003091
      0.11518      1.93371      4.65926         0.008532      0.002428      0.008145
      0.02234      5.62642      4.37483        -0.001813     -0.000589     -0.003364
      0.02025      9.43196      4.40977         0.001496      0.002701      0.000537
      3.56562      1.91393      4.12409        -0.004003      0.002880     -0.001225
      3.79013      5.69630      4.36731         0.004184      0.003609     -0.001131
      3.78827      9.40483      4.36024        -0.003620      0.000412      0.002777
      7.52667      1.91643      4.42464        -0.001290      0.002997      0.001956
      7.55931      5.65888      4.36708        -0.002516      0.004635      0.005190
      7.55841      9.44008      4.36101         0.000015     -0.002649      0.000888
      1.35993      1.38013      2.44999        -0.011138     -0.019154      0.005063
      1.90822      5.66151      2.81447         0.000784     -0.004182     -0.002082
      1.88685      9.48620      2.81151        -0.005602     -0.003480     -0.001842
      5.73684      1.89232      2.78117        -0.001917     -0.000066      0.000394
      5.67219      5.65472      2.79021        -0.002009     -0.007488      0.001100
      5.67204      9.46607      2.79007         0.000529     -0.001957     -0.002620
      9.44175      1.84304      2.87170        -0.000521      0.000732     -0.002150
      9.45371      5.64447      2.79959         0.003126      0.000545     -0.002057
      9.47166      9.50469      2.79980         0.000763     -0.002985      0.003027
      1.95056     -0.00707      5.22929         0.002027      0.009084     -0.000080
      1.95262      3.83165      5.26591         0.006997     -0.000412      0.003361
      1.89451      7.55910      5.21256        -0.000683     -0.005460     -0.001770
      5.60674      0.01738      5.16997        -0.000429      0.000348      0.004945
      5.60187      3.78409      5.18176         0.002567      0.011548      0.005718
      5.67423      7.55603      5.19156        -0.001039     -0.005043      0.004755
      9.44060      0.02345      5.16571         0.001937      0.000297      0.000509
      9.43915      3.78806      5.19419         0.000348      0.012625      0.003127
      9.45332      7.55599      5.18315        -0.001722     -0.005511      0.000857
      1.95137      1.90216      6.86834         0.004043      0.004288     -0.003393
      1.88312      5.70841      6.81236        -0.004212     -0.000377     -0.000255
      1.92432      9.42612      6.78211        -0.005325      0.004486     -0.002818
      5.64504      1.90455      6.74521         0.003457      0.006420      0.001985
      5.68741      5.67185      6.75798        -0.005603     -0.005577      0.000843
      5.68329      9.44031      6.74968        -0.001967      0.003350     -0.000647
      9.43094      1.90177      6.79761         0.002845      0.011955      0.001366
      9.44085      5.68201      6.76209         0.003175      0.003548      0.000331
      9.40350      9.44333      6.73965        -0.002352     -0.005411      0.000796
      1.91014     -0.04195      9.12883        -0.001203     -0.001270     -0.002176
      1.88076      3.79218      9.19039        -0.003927     -0.002686      0.000015
      1.88969      7.62396      9.18619        -0.002400     -0.001503     -0.003324
      5.66707      0.01856      9.14393        -0.004012     -0.003133     -0.006401
      5.66860      3.77903      9.17344         0.000404      0.000927     -0.002318
      5.67203      7.55958      9.16380        -0.002973     -0.004160      0.000228
      9.39289     11.27811      9.09162         0.002136     -0.006567     -0.004433
      9.43504      3.79481      9.16165         0.004764     -0.000433     -0.002126
      9.44305      7.62692      9.17427        -0.002219     -0.002379     -0.001807
      0.00118     11.27136      7.48855         0.003516      0.000251      0.003545
      0.00005      3.79759      7.55687        -0.002809     -0.001736      0.000962
      0.00185      7.57827      7.61216        -0.007730      0.005495     -0.001860
      3.79893     11.29973      7.57481        -0.001525      0.004401     -0.000437
      3.78247      3.82388      7.61641         0.001795     -0.002411      0.004090
      3.78748      7.54236      7.60591        -0.004432      0.003378      0.003428
      7.51651      0.02186      7.54312        -0.000197      0.003519      0.001366
      7.54161      3.78301      7.59472         0.002449      0.007008     -0.004155
      7.55690      7.54247      7.59800        -0.001535     -0.000284      0.003959
 -----------------------------------------------------------------------------------
    total drift:                               -0.039156     -0.072646     -0.103958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28413277 eV

  energy  without entropy=    -1176.28413277  energy(sigma->0) =    -1176.28413277
 
 d Force = 0.8841892E-04[ 0.657E-04, 0.111E-03]  d Energy = 0.8475305E-04 0.367E-05
 d Force =-0.8080855E-01[-0.811E-01,-0.805E-01]  d Ewald  =-0.8081122E-01 0.267E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7925: real time    2.7945


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000085  1 .order   -0.000088   -0.000111   -0.000066
  (g-gl).g = 0.209E-03      g.g   = 0.174E-03  gl.gl    = 0.374E-03
 g(Force)  = 0.174E-03   g(Stress)= 0.000E+00 ortho     = 0.294E-05
 gamma     =   0.55779
 trial     =   0.63103
 opt step  =   1.54437  (harmonic =   1.54437) maximal distance =0.00085629
 next E    = -1176.284184   (d E  =  -0.00014)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0518
    FEWALD:  cpu time    0.0034: real time    0.0034

 real space projection operators:
  total allocation   :      26259.97 KBytes
  max/ min on nodes  :       2201.52       2179.27

    ORTHCH:  cpu time    0.3574: real time    0.3575
     LOOP+:  cpu time  371.0306: real time  374.6478


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3196: real time    0.3203
    SETDIJ:  cpu time    2.4432: real time    2.4442
     EDDAV:  cpu time   59.6322: real time   60.3772
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.5171: real time   63.2638

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.5112415E-03  (-0.2459376E-02)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9817837 magnetization       0.0001763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.70704641
  -Hartree energ DENC   =    -26076.42206542
  -exchange      EXHF   =      2658.00138089
  -V(xc)+E(xc)   XCENC  =      3214.39850179
  PAW double counting   =    104459.87427190  -103499.50521009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.74057757
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28362203 eV

  energy without entropy =    -1176.28362203  energy(sigma->0) =    -1176.28362203
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3178
    SETDIJ:  cpu time    2.4358: real time    2.4371
     EDDAV:  cpu time   57.6047: real time   58.0483
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1232: real time    0.1232
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.4832: real time   60.9287

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.5005417E-03  (-0.2614536E-03)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9816614 magnetization       0.0001685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.70704641
  -Hartree energ DENC   =    -26076.40423314
  -exchange      EXHF   =      2657.99793185
  -V(xc)+E(xc)   XCENC  =      3214.39768762
  PAW double counting   =    104459.82439672  -103499.45606268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.75391941
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28412258 eV

  energy without entropy =    -1176.28412258  energy(sigma->0) =    -1176.28412258
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3236: real time    0.3241
    SETDIJ:  cpu time    2.4337: real time    2.4486
     EDDAV:  cpu time   58.6741: real time   59.2701
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1262: real time    0.1269
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.5601: real time   62.1723

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.3712824E-04  (-0.2516052E-04)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9814721 magnetization       0.0001639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.70704641
  -Hartree energ DENC   =    -26076.40364684
  -exchange      EXHF   =      2657.99802210
  -V(xc)+E(xc)   XCENC  =      3214.39722209
  PAW double counting   =    104459.84980282  -103499.48071622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.75492013
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28415970 eV

  energy without entropy =    -1176.28415970  energy(sigma->0) =    -1176.28415970
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3244: real time    0.3249
    SETDIJ:  cpu time    2.4502: real time    2.4523
     EDDAV:  cpu time   56.4696: real time   57.3899
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.2450: real time   60.1680

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1323511E-05  (-0.1107246E-05)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9814721 magnetization       0.0001639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.70704641
  -Hartree energ DENC   =    -26076.40683907
  -exchange      EXHF   =      2657.99890541
  -V(xc)+E(xc)   XCENC  =      3214.39720555
  PAW double counting   =    104459.88345606  -103499.51234132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.75462148
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28415838 eV

  energy without entropy =    -1176.28415838  energy(sigma->0) =    -1176.28415838
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0918       2 -72.0759       3 -72.0729       4 -72.4818       5 -72.5153
       6 -72.0947       7 -72.4318       8 -72.4809       9 -72.0328      10 -72.0494
      11 -72.4205      12 -72.4939      13 -72.4320      14 -72.4985      15 -72.4543
      16 -72.4058      17 -72.4535      18 -72.4661      19 -72.3575      20 -72.4712
      21 -72.4717      22 -72.4697      23 -72.5171      24 -72.3637      25 -72.3752
      26 -72.4693      27 -72.0219      28 -72.4545      29 -72.4928      30 -72.4039
      31 -72.4545      32 -72.4982      33 -72.0472      34 -72.4038      35 -72.4291
      36 -63.8604      37 -64.1027      38 -64.1411      39 -64.1407      40 -64.1667
      41 -64.1783      42 -64.0790      43 -64.1030      44 -64.1132      45 -68.9135
      46 -63.8951      47 -64.6589      48 -64.1978      49 -64.1498      50 -64.1749
      51 -64.1338      52 -64.0897      53 -64.1185      54 -63.8648      55 -64.0837
      56 -64.1393      57 -64.1358      58 -64.1169      59 -64.1834      60 -64.1172
      61 -64.1025      62 -64.1643      63 -68.9137      64 -64.1339      65 -64.1956
      66 -64.6726      67 -64.1212      68 -64.1773      69 -63.8929      70 -64.0926
      71 -64.1499      72 -64.1983      73 -64.1462      74 -64.1359      75 -64.1725
      76 -64.1450      77 -64.1539      78 -64.1144      79 -64.0264      80 -64.0774
      81 -64.4210      82 -64.2437      83 -64.3198      84 -64.1979      85 -64.1710
      86 -64.1869      87 -63.9749      88 -64.0585      89 -64.0963      90 -64.1995
      91 -64.1119      92 -64.1800      93 -64.1271      94 -64.0897      95 -64.1495
      96 -64.1528      97 -64.0253      98 -64.1387      99 -64.4300     100 -63.9828
     101 -64.1993     102 -64.3216     103 -64.0943     104 -64.1826     105 -64.2497
     106 -64.0632     107 -64.1699
 
 
 
 E-fermi :   2.3967     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966600820

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4891      1.00000
      2     -58.4791      1.00000
      3     -58.4660      1.00000
      4     -58.4657      1.00000
      5     -58.4601      1.00000
      6     -58.4562      1.00000
      7     -58.4449      1.00000
      8     -58.4444      1.00000
      9     -58.4435      1.00000
     10     -58.4388      1.00000
     11     -58.4364      1.00000
     12     -58.4329      1.00000
     13     -58.4322      1.00000
     14     -58.4150      1.00000
     15     -58.4137      1.00000
     16     -58.4122      1.00000
     17     -58.4104      1.00000
     18     -58.3996      1.00000
     19     -58.3951      1.00000
     20     -58.3924      1.00000
     21     -58.3912      1.00000
     22     -58.3874      1.00000
     23     -58.3650      1.00000
     24     -58.3631      1.00000
     25     -58.3398      1.00000
     26     -58.3342      1.00000
     27     -58.3284      1.00000
     28     -58.1259      1.00000
     29     -58.1229      1.00000
     30     -58.0934      1.00000
     31     -58.0920      1.00000
     32     -58.0702      1.00000
     33     -58.0610      1.00000
     34     -58.0311      1.00000
     35     -58.0306      1.00000
     36     -33.3128      1.00000
     37     -33.2902      1.00000
     38     -33.2787      1.00000
     39     -33.2610      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2338      1.00000
     43     -33.2295      1.00000
     44     -33.2099      1.00000
     45     -33.2087      1.00000
     46     -33.2053      1.00000
     47     -33.2035      1.00000
     48     -33.1996      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1707      1.00000
     52     -33.1643      1.00000
     53     -33.1603      1.00000
     54     -33.1498      1.00000
     55     -33.1402      1.00000
     56     -33.1333      1.00000
     57     -33.1221      1.00000
     58     -33.1180      1.00000
     59     -33.1157      1.00000
     60     -33.1130      1.00000
     61     -33.1086      1.00000
     62     -33.0982      1.00000
     63     -33.0919      1.00000
     64     -33.0904      1.00000
     65     -33.0857      1.00000
     66     -33.0827      1.00000
     67     -33.0714      1.00000
     68     -33.0699      1.00000
     69     -33.0694      1.00000
     70     -33.0644      1.00000
     71     -33.0638      1.00000
     72     -33.0517      1.00000
     73     -33.0510      1.00000
     74     -33.0487      1.00000
     75     -33.0451      1.00000
     76     -33.0391      1.00000
     77     -33.0380      1.00000
     78     -33.0335      1.00000
     79     -33.0299      1.00000
     80     -33.0270      1.00000
     81     -33.0228      1.00000
     82     -33.0226      1.00000
     83     -33.0141      1.00000
     84     -33.0113      1.00000
     85     -33.0077      1.00000
     86     -32.9993      1.00000
     87     -32.9973      1.00000
     88     -32.9926      1.00000
     89     -32.9917      1.00000
     90     -32.9869      1.00000
     91     -32.9785      1.00000
     92     -32.9707      1.00000
     93     -32.9666      1.00000
     94     -32.9598      1.00000
     95     -32.9572      1.00000
     96     -32.9483      1.00000
     97     -32.9482      1.00000
     98     -32.9431      1.00000
     99     -32.9417      1.00000
    100     -32.9357      1.00000
    101     -32.9303      1.00000
    102     -32.9229      1.00000
    103     -32.9182      1.00000
    104     -32.9150      1.00000
    105     -32.9128      1.00000
    106     -32.9048      1.00000
    107     -32.9030      1.00000
    108     -32.9003      1.00000
    109     -32.8884      1.00000
    110     -32.8869      1.00000
    111     -32.8838      1.00000
    112     -32.8804      1.00000
    113     -32.8777      1.00000
    114     -32.8682      1.00000
    115     -32.8635      1.00000
    116     -32.8579      1.00000
    117     -32.8569      1.00000
    118     -32.8495      1.00000
    119     -32.8444      1.00000
    120     -32.8179      1.00000
    121     -32.7922      1.00000
    122     -32.7714      1.00000
    123     -32.7691      1.00000
    124     -32.7652      1.00000
    125     -32.7155      1.00000
    126     -32.7137      1.00000
    127     -32.6970      1.00000
    128     -32.6941      1.00000
    129     -32.6926      1.00000
    130     -32.6822      1.00000
    131     -32.6779      1.00000
    132     -32.6748      1.00000
    133     -32.6713      1.00000
    134     -32.6635      1.00000
    135     -32.6380      1.00000
    136     -32.6314      1.00000
    137     -32.6152      1.00000
    138     -32.6018      1.00000
    139     -32.5699      1.00000
    140     -32.5642      1.00000
    141     -26.5527      1.00000
    142     -17.1677      1.00000
    143     -16.8088      1.00000
    144     -16.7992      1.00000
    145     -16.7681      1.00000
    146     -16.7018      1.00000
    147     -16.5831      1.00000
    148     -16.5728      1.00000
    149     -16.5221      1.00000
    150     -16.4996      1.00000
    151     -16.4665      1.00000
    152     -16.4272      1.00000
    153     -16.2789      1.00000
    154     -16.2366      1.00000
    155     -16.2201      1.00000
    156     -16.1222      1.00000
    157     -16.0988      1.00000
    158     -16.0501      1.00000
    159     -15.9803      1.00000
    160     -15.9697      1.00000
    161     -15.9615      1.00000
    162     -15.9530      1.00000
    163     -15.9520      1.00000
    164     -15.9449      1.00000
    165     -15.9088      1.00000
    166     -15.9065      1.00000
    167     -15.8973      1.00000
    168     -15.8829      1.00000
    169     -15.8722      1.00000
    170     -15.8645      1.00000
    171     -15.8562      1.00000
    172     -15.8471      1.00000
    173     -15.8413      1.00000
    174     -15.8301      1.00000
    175     -15.8104      1.00000
    176     -15.8057      1.00000
    177     -15.7803      1.00000
    178     -15.7521      1.00000
    179     -15.6984      1.00000
    180     -15.6667      1.00000
    181     -15.6600      1.00000
    182     -15.6475      1.00000
    183     -15.6397      1.00000
    184     -15.6324      1.00000
    185     -15.6292      1.00000
    186     -15.6059      1.00000
    187     -15.5774      1.00000
    188     -15.5619      1.00000
    189     -15.5544      1.00000
    190     -15.5427      1.00000
    191     -15.5310      1.00000
    192     -15.5262      1.00000
    193     -15.5157      1.00000
    194     -15.4985      1.00000
    195     -15.4835      1.00000
    196     -15.4759      1.00000
    197     -15.4646      1.00000
    198     -15.4582      1.00000
    199     -15.4466      1.00000
    200     -15.4385      1.00000
    201     -15.4293      1.00000
    202     -15.4102      1.00000
    203     -15.4010      1.00000
    204     -15.3715      1.00000
    205     -15.3471      1.00000
    206     -15.3327      1.00000
    207     -15.3030      1.00000
    208     -15.1683      1.00000
    209     -15.1050      1.00000
    210     -15.0722      1.00000
    211     -15.0426      1.00000
    212     -13.2917      1.00000
    213      -6.4565      1.00000
    214      -6.0948      1.00000
    215      -4.2969      1.00000
    216      -3.0491      1.00000
    217      -3.0161      1.00000
    218      -3.0144      1.00000
    219      -2.9841      1.00000
    220      -2.9778      1.00000
    221      -2.9681      1.00000
    222      -2.9656      1.00000
    223      -2.9566      1.00000
    224      -2.9229      1.00000
    225      -2.9030      1.00000
    226      -2.9003      1.00000
    227      -2.8868      1.00000
    228      -2.8485      1.00000
    229      -2.8463      1.00000
    230      -2.8416      1.00000
    231      -2.8027      1.00000
    232      -2.7696      1.00000
    233      -2.7469      1.00000
    234      -2.7316      1.00000
    235      -2.6414      1.00000
    236      -2.5105      1.00000
    237      -2.5016      1.00000
    238      -2.4298      1.00000
    239      -2.3730      1.00000
    240      -2.3703      1.00000
    241      -2.3246      1.00000
    242      -2.3185      1.00000
    243      -2.2633      1.00000
    244      -2.1696      1.00000
    245      -2.1480      1.00000
    246      -2.1337      1.00000
    247      -2.0916      1.00000
    248      -1.9845      1.00000
    249      -1.9799      1.00000
    250      -1.9774      1.00000
    251      -1.9326      1.00000
    252      -1.9293      1.00000
    253      -1.9203      1.00000
    254      -1.9118      1.00000
    255      -1.9068      1.00000
    256      -1.9028      1.00000
    257      -1.8872      1.00000
    258      -1.8815      1.00000
    259      -1.8649      1.00000
    260      -1.8567      1.00000
    261      -1.8313      1.00000
    262      -1.8116      1.00000
    263      -1.7809      1.00000
    264      -1.7792      1.00000
    265      -1.7606      1.00000
    266      -1.7435      1.00000
    267      -1.7190      1.00000
    268      -1.7108      1.00000
    269      -1.7014      1.00000
    270      -1.6632      1.00000
    271      -1.6515      1.00000
    272      -1.6408      1.00000
    273      -1.6401      1.00000
    274      -1.6082      1.00000
    275      -1.5947      1.00000
    276      -1.5756      1.00000
    277      -1.5636      1.00000
    278      -1.4589      1.00000
    279      -1.4382      1.00000
    280      -1.4230      1.00000
    281      -1.4126      1.00000
    282      -1.3611      1.00000
    283      -1.3540      1.00000
    284      -1.3195      1.00000
    285      -1.2959      1.00000
    286      -1.2913      1.00000
    287      -1.2616      1.00000
    288      -1.2563      1.00000
    289      -1.2313      1.00000
    290      -1.2240      1.00000
    291      -1.2170      1.00000
    292      -1.2104      1.00000
    293      -1.1832      1.00000
    294      -1.1749      1.00000
    295      -1.1558      1.00000
    296      -1.1475      1.00000
    297      -1.1288      1.00000
    298      -1.1241      1.00000
    299      -1.1090      1.00000
    300      -1.1000      1.00000
    301      -1.0822      1.00000
    302      -1.0779      1.00000
    303      -1.0631      1.00000
    304      -1.0537      1.00000
    305      -1.0374      1.00000
    306      -1.0229      1.00000
    307      -1.0176      1.00000
    308      -0.9946      1.00000
    309      -0.9734      1.00000
    310      -0.9552      1.00000
    311      -0.9513      1.00000
    312      -0.9494      1.00000
    313      -0.9479      1.00000
    314      -0.9126      1.00000
    315      -0.9064      1.00000
    316      -0.8996      1.00000
    317      -0.8392      1.00000
    318      -0.8179      1.00000
    319      -0.7975      1.00000
    320      -0.7551      1.00000
    321      -0.7128      1.00000
    322      -0.7102      1.00000
    323      -0.6310      1.00000
    324      -0.5965      1.00000
    325      -0.5449      1.00000
    326      -0.5318      1.00000
    327      -0.4900      1.00000
    328      -0.3433      1.00000
    329      -0.2880      1.00000
    330      -0.2354      1.00000
    331      -0.2188      1.00000
    332      -0.2045      1.00000
    333      -0.1675      1.00000
    334      -0.1357      1.00000
    335      -0.1247      1.00000
    336      -0.1037      1.00000
    337      -0.1006      1.00000
    338      -0.0856      1.00000
    339      -0.0678      1.00000
    340      -0.0477      1.00000
    341      -0.0391      1.00000
    342      -0.0336      1.00000
    343      -0.0269      1.00000
    344      -0.0157      1.00000
    345       0.0605      1.00000
    346       0.0722      1.00000
    347       0.1167      1.00000
    348       0.1400      1.00000
    349       0.1697      1.00000
    350       0.2882      1.00000
    351       0.3344      1.00000
    352       0.3562      1.00000
    353       0.3790      1.00000
    354       0.4022      1.00000
    355       0.4128      1.00000
    356       0.4474      1.00000
    357       0.4595      1.00000
    358       0.4871      1.00000
    359       0.4928      1.00000
    360       0.5386      1.00000
    361       0.5498      1.00000
    362       0.5611      1.00000
    363       0.5939      1.00000
    364       0.6282      1.00000
    365       0.6534      1.00000
    366       0.6631      1.00000
    367       0.6886      1.00000
    368       0.7166      1.00000
    369       0.7242      1.00000
    370       0.7495      1.00000
    371       0.7785      1.00000
    372       0.8002      1.00000
    373       0.8310      1.00000
    374       0.8412      1.00000
    375       0.9301      1.00000
    376       0.9347      1.00000
    377       0.9978      1.00000
    378       1.0339      1.00000
    379       1.0665      1.00000
    380       1.0764      1.00000
    381       1.0872      1.00000
    382       1.1351      1.00000
    383       1.1624      1.00000
    384       1.1833      1.00000
    385       1.1932      1.00000
    386       1.2208      1.00000
    387       1.2452      1.00000
    388       1.2646      1.00000
    389       1.2970      1.00000
    390       1.2982      1.00000
    391       1.3121      1.00000
    392       1.3252      1.00000
    393       1.3648      1.00000
    394       1.3692      1.00000
    395       1.3728      1.00000
    396       1.3914      1.00000
    397       1.3948      1.00000
    398       1.4002      1.00000
    399       1.4163      1.00000
    400       1.4244      1.00000
    401       1.4375      1.00000
    402       1.4430      1.00000
    403       1.4514      1.00000
    404       1.4872      1.00000
    405       1.5088      1.00000
    406       1.5456      1.00000
    407       1.5608      1.00000
    408       1.5916      1.00000
    409       1.6229      1.00000
    410       1.6449      1.00000
    411       1.6628      1.00000
    412       1.6802      1.00000
    413       1.7795      1.00000
    414       1.8624      1.00000
    415       1.9062      1.00000
    416       1.9409      1.00000
    417       1.9613      1.00000
    418       1.9761      1.00000
    419       1.9838      1.00000
    420       1.9898      1.00000
    421       2.0075      1.00000
    422       2.0263      1.00000
    423       2.0855      1.00000
    424       2.1325      1.00000
    425       2.1386      1.00000
    426       2.1571      1.00000
    427       5.0153      0.00000
    428       6.0195      0.00000
    429       6.3599      0.00000
    430       6.4573      0.00000
    431       6.7505      0.00000
    432       6.8930      0.00000
    433       6.9075      0.00000
    434       6.9261      0.00000
    435       6.9502      0.00000
    436       6.9593      0.00000
    437       6.9659      0.00000
    438       6.9767      0.00000
    439       6.9917      0.00000
    440       7.0569      0.00000
    441       7.0899      0.00000
    442       7.0935      0.00000
    443       7.1011      0.00000
    444       7.1125      0.00000
    445       7.1154      0.00000
    446       7.1332      0.00000
    447       7.1384      0.00000
    448       7.1540      0.00000
    449       7.1545      0.00000
    450       7.1751      0.00000
    451       7.1898      0.00000
    452       7.1987      0.00000
    453       7.2087      0.00000
    454       7.2275      0.00000
    455       7.2612      0.00000
    456       7.2675      0.00000
    457       7.2737      0.00000
    458       7.2763      0.00000
    459       7.2901      0.00000
    460       7.3064      0.00000
    461       7.3245      0.00000
    462       7.3521      0.00000
    463       7.3596      0.00000
    464       7.3882      0.00000
    465       7.3990      0.00000
    466       7.4254      0.00000
    467       7.4327      0.00000
    468       7.4419      0.00000
    469       7.4664      0.00000
    470       7.4700      0.00000
    471       7.4876      0.00000
    472       7.5081      0.00000
    473       7.5116      0.00000
    474       7.5394      0.00000
    475       7.5547      0.00000
    476       7.5615      0.00000
    477       7.5754      0.00000
    478       7.5956      0.00000
    479       7.6049      0.00000
    480       7.6095      0.00000
    481       7.6223      0.00000
    482       7.6277      0.00000
    483       7.6649      0.00000
    484       7.6747      0.00000
    485       7.6898      0.00000
    486       7.7195      0.00000
    487       7.7375      0.00000
    488       7.7636      0.00000
    489       7.7794      0.00000
    490       7.8675      0.00000
    491       7.8747      0.00000
    492       7.8799      0.00000
    493       7.8859      0.00000
    494       7.9117      0.00000
    495       7.9169      0.00000
    496       7.9532      0.00000
    497       7.9626      0.00000
    498       7.9677      0.00000
    499       7.9818      0.00000
    500       7.9933      0.00000
    501       8.0169      0.00000
    502       8.0407      0.00000
    503       8.0576      0.00000
    504       8.1062      0.00000
    505       8.1688      0.00000
    506       8.2444      0.00000
    507       8.2811      0.00000
    508       8.2875      0.00000
    509       8.3011      0.00000
    510       8.3425      0.00000
    511       8.3448      0.00000
    512       8.3792      0.00000
    513       8.3832      0.00000
    514       8.3871      0.00000
    515       8.4073      0.00000
    516       8.4292      0.00000
    517       8.4592      0.00000
    518       8.4741      0.00000
    519       8.4834      0.00000
    520       8.5050      0.00000
    521       8.5754      0.00000
    522       8.5943      0.00000
    523       8.5960      0.00000
    524       8.6549      0.00000
    525       8.6610      0.00000
    526       8.7342      0.00000
    527       8.8282      0.00000
    528       8.8455      0.00000
    529       8.8783      0.00000
    530       8.9016      0.00000
    531       8.9490      0.00000
    532       8.9825      0.00000
    533       9.0095      0.00000
    534       9.0258      0.00000
    535       9.0549      0.00000
    536       9.1115      0.00000
    537       9.1547      0.00000
    538       9.1922      0.00000
    539       9.1943      0.00000
    540       9.2204      0.00000
    541       9.2344      0.00000
    542       9.2617      0.00000
    543       9.2753      0.00000
    544       9.3514      0.00000
    545       9.3624      0.00000
    546       9.4995      0.00000
    547       9.5320      0.00000
    548       9.6906      0.00000
    549       9.7130      0.00000
    550       9.7861      0.00000
    551       9.8203      0.00000
    552       9.8267      0.00000
    553       9.8496      0.00000
    554       9.8892      0.00000
    555       9.9008      0.00000
    556       9.9184      0.00000
    557       9.9376      0.00000
    558       9.9627      0.00000
    559       9.9833      0.00000
    560      10.0129      0.00000
    561      10.0649      0.00000
    562      10.0677      0.00000
    563      10.0945      0.00000
    564      10.1431      0.00000
    565      10.1612      0.00000
    566      10.1975      0.00000
    567      10.2140      0.00000
    568      10.2275      0.00000
 Fermi energy:         2.3966600820

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4891      1.00000
      2     -58.4791      1.00000
      3     -58.4659      1.00000
      4     -58.4658      1.00000
      5     -58.4601      1.00000
      6     -58.4562      1.00000
      7     -58.4449      1.00000
      8     -58.4444      1.00000
      9     -58.4435      1.00000
     10     -58.4388      1.00000
     11     -58.4364      1.00000
     12     -58.4329      1.00000
     13     -58.4322      1.00000
     14     -58.4150      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.046   0.516  -0.293   0.009  -0.314   0.030  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.033   0.056  -0.005   0.301  -0.006   0.019  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.006
 -0.003  -0.046   0.005   0.002   0.020   0.030   0.010   0.045   3.161  -0.070   0.080   0.584   0.178  -1.887   0.041  -0.055
  0.037   0.516  -0.081   0.001   0.002  -0.453  -0.033   0.012  -0.070   4.294  -0.602  -0.050  -1.328   0.041  -2.672   0.375
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.056  -0.010   0.080  -0.602   8.542   0.054   0.523  -0.055   0.372  -5.563
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.050   0.054   3.255   0.058  -0.372   0.030  -0.037
 -0.032  -0.314   0.093   0.062  -0.003   0.452   0.301  -0.014   0.178  -1.328   0.523   0.058  10.443  -0.122   0.864  -0.361
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.887   0.041  -0.055  -0.372  -0.122   1.131  -0.026   0.038
 -0.034  -0.322   0.071  -0.002  -0.002   0.289   0.019  -0.007   0.041  -2.672   0.372   0.030   0.864  -0.026   1.689  -0.244
  0.014   0.192  -0.036  -0.015   0.002  -0.132  -0.034   0.006  -0.055   0.375  -5.563  -0.037  -0.361   0.038  -0.244   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.030  -0.037  -2.067  -0.038   0.242  -0.019   0.026
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.009  -0.122   0.861  -0.363  -0.039  -6.922   0.085  -0.578   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.244
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.166
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.314   1.674  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.191
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.619   3.344   0.000   4.963
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.576   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.340   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.546   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.292  57.817 725.940



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1167: real time    0.1196
    FORLOC:  cpu time    0.0327: real time    0.0329
    FORHF :  cpu time  115.4524: real time  120.0731
    FORNL :  cpu time    0.7974: real time    0.8349
    STRESS:  cpu time    2.4849: real time    2.6183
    FORCOR:  cpu time    0.3493: real time    0.3523
    FORHAR:  cpu time    0.0454: real time    0.0465
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.22481-21477.47524-14971.52749   210.32488   312.07731   305.38691
  Hartree  7278.41559  7280.78523 11517.21082    88.54494   193.83303   190.50526
  E(xc)   -3311.03649 -3311.04107 -3309.93514     0.37508     0.23030     0.22136
  Local     -83.43778   -86.18524-10775.05510  -275.53820  -497.82518  -488.10660
  n-local -1039.48308 -1039.38883 -1036.40224    -2.48620    -2.45055    -2.48070
  augment  2306.35891  2306.31882  2302.12405    -1.31644     0.28264     0.30507
  Kinetic 15836.35789 15836.20855 15789.46554   -19.30699    -4.05803    -3.68786
  Fock    -2681.57767 -2681.40551 -2681.28747    -0.65520    -1.03860    -1.04745
  -------------------------------------------------------------------------------------
  Total      -2.38421    -2.94007     3.83620    -0.05814     1.05093     1.09600
  in kB      -3.11113    -3.83646     5.00581    -0.07586     1.37135     1.43015
  external pressure =       -0.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.398E+01   0.114E+02 -.894E+02 0.426E+01   0.901E-01 -.267E+01 -.542E+00   0.236E-02 0.181E-02 -.164E-02
   0.151E+02 -.192E+03 0.164E+02   -.152E+02 0.190E+03 -.179E+02   -.558E-01 -.206E+01 -.158E+01   -.571E-02 -.995E-03 0.494E-02
   0.191E+03 -.155E+02 -.180E+02   -.189E+03 0.157E+02 0.195E+02   0.203E+01 0.448E-01 0.154E+01   -.394E-02 -.189E-02 0.743E-04
   0.312E+02 0.532E+02 0.186E+01   -.313E+02 -.532E+02 -.183E+01   0.524E-01 -.147E-01 0.980E-01   -.599E-02 -.139E-02 -.218E-02
   0.445E+02 -.447E+02 0.480E+00   -.443E+02 0.445E+02 -.493E+00   0.326E+00 -.287E+00 0.375E-01   0.193E-02 -.286E-02 -.149E-04
   -.896E+02 0.101E+02 0.175E+01   0.904E+02 -.101E+02 -.216E+01   0.259E+01 -.451E-01 0.484E+00   -.368E-02 0.503E-02 -.385E-04
   -.178E+02 0.159E+02 0.117E+01   0.181E+02 -.162E+02 -.116E+01   0.300E+00 -.289E+00 0.426E-01   -.301E-02 0.259E-02 0.829E-03
   -.527E+02 -.303E+02 -.128E+01   0.528E+02 0.304E+02 0.125E+01   0.448E-01 0.148E-01 -.539E-01   0.713E-03 0.280E-02 0.854E-03
   0.150E+02 0.104E+02 -.294E+03   -.154E+02 -.959E+01 0.292E+03   -.359E+00 0.153E+01 -.156E+01   -.675E-02 -.526E-02 -.217E-02
   -.158E+01 0.788E+02 -.148E+03   0.145E+01 -.808E+02 0.150E+03   -.765E-01 -.168E+01 0.118E+01   -.144E-01 -.556E-02 0.166E-02
   -.467E+00 -.105E+03 -.413E+02   0.193E+00 0.102E+03 0.403E+02   -.218E+00 -.232E+01 -.133E+00   0.503E-02 0.610E-02 0.108E-02
   0.458E+02 -.306E+02 -.449E+02   -.457E+02 0.306E+02 0.451E+02   -.155E+00 0.914E-02 0.138E+00   0.823E-03 0.159E-02 0.225E-02
   0.435E+02 0.295E+02 -.619E+02   -.436E+02 -.295E+02 0.616E+02   -.111E-01 -.158E+00 -.339E+00   -.236E-02 -.405E-03 -.502E-02
   0.234E+02 0.479E+01 -.181E+02   -.233E+02 -.480E+01 0.181E+02   -.207E-03 -.984E-01 -.246E-01   0.106E-01 0.219E-02 -.767E-03
   -.476E+02 -.212E+02 -.294E+02   0.475E+02 0.212E+02 0.299E+02   -.159E-01 -.493E-02 0.356E+00   -.264E-02 0.356E-02 0.313E-02
   -.206E+02 0.217E+02 -.325E+02   0.209E+02 -.218E+02 0.324E+02   0.139E+00 -.132E+00 -.122E+00   -.673E-02 0.405E-02 -.267E-02
   -.253E+02 0.255E+00 -.106E+02   0.253E+02 -.247E+00 0.107E+02   -.103E+00 -.106E+00 0.126E+00   0.103E-01 0.337E-02 -.603E-02
   0.298E+02 -.307E+02 0.244E+00   -.290E+02 0.299E+02 -.263E+00   0.602E+00 -.607E+00 -.344E-01   -.512E-03 -.272E-02 0.246E-03
   -.840E+00 0.195E+02 0.581E+01   0.288E+00 -.186E+02 -.540E+01   -.936E+00 0.596E+00 0.284E+00   -.714E-02 0.331E-02 0.119E-02
   0.240E+02 -.448E+01 -.510E+01   -.240E+02 0.443E+01 0.504E+01   0.886E-01 -.114E+00 0.761E-01   0.261E-02 -.414E-02 0.632E-02
   0.641E+01 -.236E+02 0.420E+01   -.635E+01 0.236E+02 -.416E+01   0.135E+00 -.655E-01 -.166E+00   -.406E-02 0.951E-03 0.162E-02
   0.252E+01 0.227E+02 0.182E+02   -.265E+01 -.225E+02 -.180E+02   -.153E+00 0.174E+00 0.176E+00   0.364E-02 -.219E-02 -.614E-02
   0.200E+01 -.531E+00 0.140E+00   -.189E+01 0.430E+00 -.118E+00   0.107E+00 -.343E-01 0.128E-01   0.320E-02 0.286E-02 -.323E-02
   -.183E+02 -.893E+00 -.518E+01   0.174E+02 0.147E+01 0.476E+01   -.628E+00 0.810E+00 -.261E+00   -.894E-02 -.561E-02 0.206E-02
   -.280E+01 0.331E+01 0.106E+00   0.302E+01 -.354E+01 -.114E+00   0.142E+00 -.213E+00 -.228E-02   0.743E-02 0.397E-03 -.250E-02
   -.219E+02 -.207E+01 -.178E+02   0.217E+02 0.215E+01 0.176E+02   -.157E+00 0.431E-01 -.162E+00   -.265E-02 0.174E-02 -.326E-02
   -.110E+02 -.147E+02 0.294E+03   0.103E+02 0.152E+02 -.291E+03   -.147E+01 0.326E+00 0.147E+01   -.101E-02 -.283E-02 0.648E-02
   0.204E+02 0.486E+02 0.309E+02   -.204E+02 -.485E+02 -.313E+02   0.371E-01 0.151E-01 -.352E+00   -.173E-02 0.740E-02 0.405E-02
   0.292E+02 -.462E+02 0.455E+02   -.293E+02 0.461E+02 -.458E+02   -.430E-01 0.953E-01 -.127E+00   0.237E-03 -.581E-02 -.222E-02
   0.109E+03 0.564E+00 0.406E+02   -.106E+03 -.331E+00 -.396E+02   0.245E+01 0.223E+00 0.100E+00   -.731E-02 0.707E-04 -.956E-03
   -.482E+00 0.254E+02 0.103E+02   0.482E+00 -.254E+02 -.104E+02   0.120E+00 0.540E-01 -.130E+00   0.333E-02 -.154E-02 -.398E-02
   -.528E+01 -.247E+02 0.176E+02   0.528E+01 0.245E+02 -.176E+02   0.440E-01 -.116E+00 0.324E-03   0.277E-02 -.749E-03 0.251E-02
   -.823E+02 0.205E+01 0.147E+03   0.842E+02 -.190E+01 -.148E+03   0.166E+01 0.851E-01 -.124E+01   0.610E-02 0.188E-02 0.309E-02
   -.214E+02 0.206E+02 0.319E+02   0.216E+02 -.208E+02 -.318E+02   0.264E+00 -.179E+00 0.712E-01   0.101E-02 -.278E-02 0.145E-02
   -.300E+02 -.395E+02 0.629E+02   0.301E+02 0.397E+02 -.626E+02   0.134E+00 0.108E+00 0.400E+00   0.200E-02 0.498E-02 -.318E-02
   0.928E+01 0.862E+01 -.134E+03   -.959E+01 -.773E+01 0.138E+03   0.267E+00 -.786E+00 -.359E+01   0.106E-02 0.413E-02 -.723E-02
   0.107E+01 0.926E+02 0.770E+02   -.117E+01 -.102E+03 -.841E+02   0.811E-01 0.788E+01 0.620E+01   0.379E-02 0.552E-02 0.198E-02
   0.912E+01 -.375E+02 0.677E+02   -.911E+01 0.352E+02 -.760E+02   -.113E-01 0.206E+01 0.722E+01   -.281E-02 -.198E-02 -.646E-02
   0.507E+02 -.399E+01 0.633E+02   -.519E+02 0.394E+01 -.708E+02   0.101E+01 0.405E-01 0.656E+01   0.954E-03 0.305E-03 -.183E-02
   0.112E+02 0.184E+02 0.860E+02   -.109E+02 -.190E+02 -.932E+02   -.267E+00 0.524E+00 0.627E+01   0.723E-02 0.868E-03 -.118E-02
   0.774E+01 -.982E+01 0.882E+02   -.681E+01 0.961E+01 -.955E+02   -.812E+00 0.182E+00 0.642E+01   0.327E-02 0.109E-02 -.254E-02
   -.317E+02 0.448E+01 0.730E+02   0.317E+02 -.453E+01 -.800E+02   -.357E-01 0.450E-01 0.606E+01   -.109E-02 0.770E-03 0.753E-03
   -.111E+02 0.141E+02 0.939E+02   0.111E+02 -.147E+02 -.101E+03   -.268E-01 0.558E+00 0.642E+01   0.124E-02 -.232E-02 -.380E-02
   -.150E+02 -.120E+02 0.926E+02   0.146E+02 0.119E+02 -.100E+03   0.402E+00 0.120E+00 0.664E+01   0.344E-02 0.345E-02 0.405E-03
   0.181E+03 0.789E+02 -.722E+01   -.222E+03 -.115E+03 0.253E+01   0.351E+02 0.317E+02 0.409E+01   0.308E-02 0.486E-02 -.709E-02
   -.263E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.667E+00 0.165E+02 -.110E+02   -.135E-02 0.130E-02 -.226E-02
   -.107E+01 0.541E+02 -.746E+02   0.120E+01 -.639E+02 0.796E+02   -.114E+00 0.850E+01 -.444E+01   -.219E-02 -.545E-04 0.519E-02
   0.633E+02 -.304E+02 -.121E+03   -.658E+02 0.297E+02 0.129E+03   0.217E+01 0.608E+00 -.686E+01   0.987E-03 0.339E-02 0.459E-02
   0.841E+02 0.378E+02 -.121E+03   -.872E+02 -.373E+02 0.128E+03   0.271E+01 -.469E+00 -.622E+01   -.586E-03 0.373E-02 -.186E-03
   0.186E+02 0.841E+01 -.101E+03   -.193E+02 -.923E+01 0.108E+03   0.618E+00 0.715E+00 -.644E+01   0.266E-02 0.261E-02 0.917E-04
   -.337E+02 -.233E+02 -.108E+03   0.325E+02 0.239E+02 0.116E+03   0.101E+01 -.493E+00 -.675E+01   -.225E-02 -.142E-02 -.596E-03
   -.185E+02 0.278E+02 -.102E+03   0.175E+02 -.285E+02 0.109E+03   0.928E+00 0.591E+00 -.598E+01   -.299E-02 0.204E-02 0.483E-03
   -.156E+02 0.352E+01 -.106E+03   0.157E+02 -.421E+01 0.113E+03   -.116E+00 0.602E+00 -.674E+01   0.248E-02 0.271E-02 -.190E-02
   -.979E+01 -.934E+01 0.137E+03   0.890E+01 0.963E+01 -.141E+03   0.781E+00 -.253E+00 0.387E+01   -.353E-02 -.106E-02 -.204E-02
   -.621E+01 0.317E+02 -.708E+02   0.647E+01 -.317E+02 0.776E+02   -.216E+00 0.294E-01 -.591E+01   0.284E-02 0.107E-02 0.334E-02
   0.478E+01 -.492E+02 -.624E+02   -.483E+01 0.502E+02 0.698E+02   0.559E-01 -.915E+00 -.647E+01   -.237E-02 -.272E-02 -.256E-02
   0.355E+02 -.901E+01 -.674E+02   -.329E+02 0.898E+01 0.756E+02   -.233E+01 0.323E-01 -.717E+01   -.726E-03 -.212E-02 0.582E-02
   0.116E+02 0.158E+02 -.928E+02   -.114E+02 -.154E+02 0.100E+03   -.196E+00 -.373E+00 -.666E+01   -.274E-02 -.401E-02 0.317E-02
   0.113E+02 -.847E+01 -.889E+02   -.112E+02 0.760E+01 0.964E+02   -.525E-01 0.759E+00 -.649E+01   0.718E-03 -.199E-02 -.145E-02
   -.942E+02 -.110E+01 -.753E+02   0.104E+03 0.121E+01 0.823E+02   -.813E+01 -.849E-01 -.605E+01   -.532E-03 -.237E-02 0.559E-03
   -.162E+02 0.118E+02 -.956E+02   0.171E+02 -.120E+02 0.103E+03   -.768E+00 0.120E+00 -.659E+01   -.739E-03 -.465E-02 0.541E-03
   -.175E+02 -.108E+02 -.864E+02   0.180E+02 0.106E+02 0.937E+02   -.438E+00 0.231E+00 -.632E+01   0.187E-02 -.685E-05 0.107E-02
   -.828E+02 -.183E+03 0.181E+01   0.120E+03 0.223E+03 0.304E+01   -.320E+02 -.350E+02 -.420E+01   -.846E-02 -.428E-03 -.866E-02
   0.229E+02 0.343E+02 0.108E+03   -.233E+02 -.332E+02 -.116E+03   0.384E+00 -.101E+01 0.669E+01   -.477E-02 0.329E-02 -.437E-03
   0.297E+02 -.640E+02 0.121E+03   -.290E+02 0.665E+02 -.129E+03   -.664E+00 -.221E+01 0.684E+01   -.157E-02 -.393E-03 -.626E-03
   -.510E+02 0.159E+01 0.732E+02   0.605E+02 -.181E+01 -.781E+02   -.828E+01 0.193E+00 0.435E+01   0.463E-02 0.124E-02 -.272E-03
   -.426E+01 0.141E+02 0.106E+03   0.507E+01 -.142E+02 -.114E+03   -.706E+00 0.250E-01 0.677E+01   -.669E-03 0.440E-02 0.309E-02
   -.923E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.818E+00 -.617E+00 0.651E+01   0.810E-03 0.159E-02 0.488E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.722E+00 0.110E+02   -.151E-02 -.164E-02 0.387E-02
   -.291E+02 0.189E+02 0.103E+03   0.300E+02 -.179E+02 -.110E+03   -.692E+00 -.868E+00 0.606E+01   0.357E-02 -.881E-03 0.370E-02
   -.389E+02 -.848E+02 0.120E+03   0.385E+02 0.881E+02 -.127E+03   0.380E+00 -.282E+01 0.610E+01   0.574E-02 0.411E-02 -.222E-02
   0.225E+01 -.482E+02 0.171E+03   -.142E+01 0.499E+02 -.181E+03   -.721E+00 -.142E+01 0.841E+01   -.317E-02 -.323E-03 0.369E-02
   -.137E+02 0.338E+02 0.162E+03   0.155E+02 -.335E+02 -.170E+03   -.156E+01 -.297E+00 0.665E+01   -.495E-02 0.669E-03 -.344E-03
   0.119E+02 0.365E+00 0.104E+03   -.121E+02 0.315E-01 -.110E+03   0.151E+00 -.352E+00 0.538E+01   0.918E-03 -.819E-03 -.112E-02
   0.335E+02 -.220E+02 0.124E+03   -.357E+02 0.220E+02 -.133E+03   0.196E+01 -.557E-01 0.706E+01   -.111E-02 -.416E-02 0.100E-02
   0.375E+02 0.146E+02 0.106E+03   -.400E+02 -.140E+02 -.113E+03   0.216E+01 -.499E+00 0.569E+01   -.412E-02 -.349E-04 0.867E-03
   -.110E+01 0.257E+01 0.103E+03   0.895E+00 -.265E+01 -.109E+03   0.181E+00 0.681E-01 0.606E+01   0.145E-02 0.152E-02 -.101E-02
   -.177E+02 -.318E+02 0.157E+03   0.169E+02 0.330E+02 -.166E+03   0.727E+00 -.996E+00 0.758E+01   -.361E-02 -.352E-02 0.849E-03
   -.560E+00 0.308E+02 0.128E+03   -.130E+01 -.314E+02 -.135E+03   0.164E+01 0.569E+00 0.556E+01   -.271E-02 -.590E-02 0.545E-03
   -.852E+01 0.889E+00 0.114E+03   0.843E+01 -.880E+00 -.121E+03   0.804E-01 -.114E-01 0.676E+01   0.411E-02 -.103E-02 0.909E-03
   -.197E+02 -.793E+01 -.133E+03   0.211E+02 0.846E+01 0.148E+03   -.125E+01 -.458E+00 -.128E+02   -.339E-02 -.260E-02 -.801E-03
   0.611E+01 0.619E+01 -.741E+02   -.599E+01 -.557E+01 0.790E+02   -.112E+00 -.533E+00 -.424E+01   0.474E-02 0.145E-02 0.634E-03
   0.119E+02 0.473E+01 -.883E+02   -.119E+02 -.594E+01 0.945E+02   0.203E-01 0.105E+01 -.541E+01   0.260E-02 -.109E-02 0.777E-02
   0.221E+02 -.708E+01 -.918E+02   -.230E+02 0.734E+01 0.100E+03   0.786E+00 -.212E+00 -.709E+01   -.313E-02 -.349E-02 0.388E-02
   -.498E+01 0.782E+01 -.915E+02   0.547E+01 -.762E+01 0.982E+02   -.437E+00 -.178E+00 -.583E+01   0.509E-02 -.217E-02 0.228E-02
   -.477E+01 -.269E+01 -.993E+02   0.512E+01 0.255E+01 0.107E+03   -.306E+00 0.132E+00 -.652E+01   0.118E-02 -.307E-02 0.248E-02
   0.164E+01 -.145E+02 -.640E+02   -.188E+01 0.159E+02 0.688E+02   0.214E+00 -.121E+01 -.420E+01   -.275E-02 -.586E-02 0.369E-02
   -.463E+01 0.103E+02 -.103E+03   0.461E+01 -.108E+02 0.111E+03   0.231E-01 0.409E+00 -.659E+01   -.242E-02 -.146E-02 -.347E-02
   -.670E+01 -.154E+02 -.116E+03   0.655E+01 0.169E+02 0.125E+03   0.121E+00 -.125E+01 -.782E+01   0.258E-02 0.101E-02 0.246E-02
   0.474E+02 -.323E+01 -.170E+03   -.491E+02 0.246E+01 0.180E+03   0.147E+01 0.676E+00 -.835E+01   -.224E-02 -.242E-02 0.388E-02
   0.303E+02 0.166E+02 -.158E+03   -.314E+02 -.157E+02 0.167E+03   0.909E+00 -.784E+00 -.763E+01   0.171E-02 0.409E-02 -.151E-02
   0.230E+02 -.324E+02 -.123E+03   -.233E+02 0.347E+02 0.131E+03   0.224E+00 -.195E+01 -.696E+01   0.205E-02 0.238E-02 0.232E-02
   0.953E+00 -.128E+02 -.103E+03   -.148E+01 0.131E+02 0.109E+03   0.459E+00 -.221E+00 -.531E+01   0.650E-03 0.242E-02 0.392E-02
   -.128E+01 0.885E+01 -.113E+03   0.133E+01 -.880E+01 0.120E+03   -.438E-01 -.392E-01 -.671E+01   -.964E-04 -.164E-03 0.151E-02
   -.628E+00 0.441E+00 -.103E+03   0.487E+00 -.194E+00 0.110E+03   0.121E+00 -.222E+00 -.611E+01   0.427E-02 0.306E-02 -.288E-02
   -.326E+02 0.128E+02 -.162E+03   0.322E+02 -.146E+02 0.170E+03   0.358E+00 0.152E+01 -.669E+01   0.257E-02 0.275E-02 0.204E-02
   -.312E+02 -.696E+00 -.128E+03   0.319E+02 0.260E+01 0.135E+03   -.561E+00 -.166E+01 -.557E+01   0.879E-03 0.418E-03 -.459E-03
   -.132E+02 -.360E+02 -.106E+03   0.126E+02 0.383E+02 0.112E+03   0.595E+00 -.209E+01 -.566E+01   0.271E-02 0.416E-02 0.782E-03
   0.761E+01 0.200E+02 0.135E+03   -.815E+01 -.215E+02 -.149E+03   0.484E+00 0.133E+01 0.128E+02   -.268E-02 -.410E-02 0.359E-02
   0.167E+02 -.282E+01 0.649E+02   -.184E+02 0.316E+01 -.698E+02   0.146E+01 -.292E+00 0.429E+01   -.129E-02 0.128E-02 -.226E-02
   0.613E+01 -.201E+02 0.921E+02   -.627E+01 0.209E+02 -.100E+03   0.117E+00 -.692E+00 0.707E+01   0.502E-02 -.361E-02 -.774E-04
   -.527E+01 -.115E+02 0.885E+02   0.650E+01 0.114E+02 -.947E+02   -.107E+01 0.518E-01 0.539E+01   0.363E-02 -.562E-02 -.210E-02
   0.190E+02 0.721E+01 0.116E+03   -.208E+02 -.707E+01 -.125E+03   0.159E+01 -.115E+00 0.775E+01   0.167E-02 0.329E-02 -.513E-02
   0.114E+01 0.577E+01 0.993E+02   -.829E+00 -.618E+01 -.107E+03   -.280E+00 0.363E+00 0.654E+01   -.989E-03 -.352E-02 -.390E-02
   -.527E+01 -.594E+01 0.732E+02   0.457E+01 0.579E+01 -.780E+02   0.608E+00 0.137E+00 0.417E+01   0.272E-03 -.884E-03 -.177E-02
   -.823E+01 0.609E+01 0.103E+03   0.841E+01 -.618E+01 -.111E+03   -.158E+00 0.939E-01 0.662E+01   -.509E-02 -.511E-02 -.179E-03
   -.910E+01 0.482E+01 0.909E+02   0.904E+01 -.526E+01 -.975E+02   0.508E-01 0.390E+00 0.579E+01   0.652E-02 -.119E-02 -.103E-02
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.275E+02 -.585E+00   0.316E-12 0.217E-12 0.128E-12   -.109E+02 0.110E+02 0.123E+00   -.414E-02 0.746E-03 0.471E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02274      5.49254      2.37738        -0.001992     -0.004427      0.000357
      0.01337      9.19766      2.42628        -0.003716     -0.010516      0.008355
      4.03629      1.89580      2.34690         0.000620     -0.006430     -0.000961
      3.79080      5.65515      2.39323         0.008152      0.000426      0.001843
      3.79967      9.43263      2.38994         0.004679      0.005483      0.001581
      7.73366      1.89302      2.39612         0.004310     -0.003333      0.002919
      7.58497      5.65026      2.39141         0.002006     -0.013716     -0.004201
      7.57854      9.44520      2.38608        -0.006789      0.006354      0.005578
     11.27843      0.04088      9.31499        -0.006031      0.001895     -0.003188
     11.29743      3.59770      0.06787         0.009345     -0.004735      0.004104
     -0.01328      7.46503     -0.01304        -0.006483     -0.004826      0.001728
      3.77726     -0.00120     -0.00709         0.003966      0.002369      0.008506
      3.76884      3.77607      9.56033         0.001273     -0.002462      0.005930
      3.78545      7.55059      0.00383         0.002873      0.001053      0.000192
      7.53190      0.00633      0.00230         0.000651      0.008220     -0.000059
      7.56111      3.77207     -0.01047         0.003645     -0.005477      0.016623
      7.55171      7.55128      0.00977        -0.002450     -0.008702      0.005357
      1.95915     11.26589      7.17778        -0.000294      0.002780     -0.011741
      1.83512      3.87829      7.25378        -0.001499     -0.005215      0.001136
      1.89900      7.56469      7.21128        -0.001526     -0.003981     -0.011959
      5.66014      0.00920      7.14229         0.008276      0.000373     -0.008112
      5.64932      3.80053      7.19035        -0.003906     -0.009535     -0.003100
      5.67732      7.55402      7.17895        -0.008917      0.013828      0.005987
      9.34483      0.06275      7.10373         0.008227      0.008657     -0.008663
      9.43874      3.77988      7.17761         0.001532      0.000555     -0.002046
      9.42912      7.56924      7.16549        -0.005725      0.004059      0.005372
      1.86927      1.94565      5.03906        -0.001878     -0.006538     -0.001680
      1.90723      5.69136      4.77630         0.002659      0.007923      0.004411
      1.90732      9.44625      4.78376         0.000326      0.002180     -0.001556
      5.77506      1.91872      4.79141         0.003525     -0.001569     -0.002471
      5.68374      5.67352      4.76906         0.001944      0.003549     -0.010995
      5.67830      9.43729      4.77263         0.002084      0.002052     -0.002523
      9.63677      1.92652      4.70552        -0.000955     -0.003043     -0.008138
      9.46896      5.66185      4.78627        -0.004959      0.001570     -0.000997
      9.45451      9.45873      4.79838         0.004210      0.004856     -0.001140
     11.28956      1.79771      0.10204        -0.001834      0.004038      0.003746
     -0.00832      5.70832      0.35925        -0.003053     -0.012483     -0.004048
     -0.00867      9.65359      0.64274         0.000811      0.003080      0.002323
      3.79239      1.88886      0.36758        -0.001199     -0.000619     -0.006850
      3.78929      5.67314      0.41719        -0.007789     -0.002231     -0.002474
      3.82269      9.44236      0.41718        -0.007986     -0.000598     -0.002283
      7.59852      1.89070      0.40499        -0.000245     -0.002158     -0.007179
      7.56436      5.67365      0.41069         0.000543      0.001748      0.000875
      7.52969      9.44261      0.41119         0.001303     -0.001353     -0.000290
      0.51318      0.53742      2.30284         0.070495      0.062264      0.018650
      0.06405      3.78458      1.90390         0.002529      0.007932     -0.004443
      0.01501      7.49594      2.00206         0.002692      0.008236     -0.006212
      3.74626      0.02197      1.96561        -0.000440     -0.002754     -0.007899
      3.73395      3.75939      1.97679        -0.002222      0.005272     -0.005372
      3.76427      7.55925      1.98837        -0.003963     -0.005883     -0.000017
      7.56545      0.00376      1.96337         0.001036     -0.008130     -0.004268
      7.58188      3.78041      1.97934         0.003143     -0.000223     -0.001595
      7.58141      7.56042      1.98813        -0.000635      0.000919      0.002678
      0.11524      1.93382      4.65943         0.004678      0.002962      0.008054
      0.02222      5.62642      4.37470         0.001797     -0.000195     -0.003672
      0.02031      9.43202      4.40985        -0.001012      0.002371     -0.001082
      3.56573      1.91406      4.12387        -0.006809      0.002576      0.002483
      3.79023      5.69650      4.36723         0.002699      0.002892      0.000975
      3.78819      9.40490      4.36032        -0.001531      0.000278      0.002071
      7.52675      1.91653      4.42462         0.004845      0.002856      0.001262
      7.55933      5.65908      4.36709        -0.002961      0.004203      0.005962
      7.55835      9.44013      4.36096        -0.000119     -0.002304      0.001847
      1.36043      1.38023      2.45044        -0.063459     -0.070539     -0.004373
      1.90840      5.66137      2.81447        -0.003473     -0.004435     -0.000915
      1.88688      9.48614      2.81157        -0.007100     -0.003870     -0.003367
      5.73677      1.89224      2.78119         0.007649     -0.000498      0.001058
      5.67229      5.65449      2.79012        -0.003948     -0.007219      0.002603
      5.67202      9.46600      2.79002        -0.000450     -0.001860     -0.002185
      9.44180      1.84309      2.87150         0.000565      0.000474      0.000799
      9.45361      5.64454      2.79944         0.006793      0.000413     -0.001152
      9.47147      9.50448      2.79988         0.005048     -0.003716      0.002017
      1.95070     -0.00703      5.22921         0.001783      0.010883      0.000942
      1.95287      3.83164      5.26597         0.007543      0.001577      0.002074
      1.89444      7.55909      5.21257        -0.000375     -0.007985     -0.001560
      5.60682      0.01758      5.16993        -0.000448     -0.002136      0.005097
      5.60206      3.78410      5.18180         0.001807      0.013883      0.006591
      5.67415      7.55599      5.19167        -0.001189     -0.003093      0.004382
      9.44075      0.02355      5.16568         0.001950      0.001600      0.001392
      9.43926      3.78835      5.19421        -0.000543      0.008415      0.001331
      9.45319      7.55603      5.18316        -0.000748     -0.005096      0.001314
      1.95151      1.90227      6.86836         0.004143      0.003177     -0.005263
      1.88290      5.70838      6.81235        -0.003846      0.001373     -0.000101
      1.92416      9.42620      6.78185        -0.005132      0.003174      0.001073
      5.64522      1.90475      6.74507         0.003089      0.006151      0.004898
      5.68712      5.67194      6.75794        -0.006631     -0.007709      0.003107
      5.68321      9.44041      6.74959        -0.002429      0.003812     -0.000056
      9.43105      1.90206      6.79749         0.001589      0.006139      0.001843
      9.44099      5.68207      6.76223         0.003153      0.005875     -0.000665
      9.40340      9.44333      6.73962        -0.001753     -0.003032      0.002018
      1.91018     -0.04191      9.12862        -0.004423     -0.002352      0.000037
      1.88077      3.79202      9.19040        -0.002927     -0.002450      0.000975
      1.88946      7.62386      9.18602        -0.003568     -0.001960     -0.002390
      5.66709      0.01844      9.14376        -0.003929     -0.003337     -0.005953
      5.66867      3.77905      9.17339        -0.000458      0.001249     -0.001788
      5.67172      7.55942      9.16394        -0.001245     -0.004419      0.000596
      9.39287     11.27793      9.09151         0.005939     -0.006469     -0.004351
      9.43511      3.79474      9.16165         0.004339     -0.000586     -0.000967
      9.44287      7.62680      9.17426        -0.000341     -0.002086     -0.001273
      0.00130     11.27152      7.48844         0.000666      0.000310      0.003322
      0.00009      3.79752      7.55693         0.000824     -0.001925      0.001755
      0.00166      7.57849      7.61218        -0.005992      0.005545     -0.002588
      3.79878     11.29997      7.57486         0.002014      0.003544     -0.002710
      3.78240      3.82379      7.61663         0.003802     -0.001241      0.001448
      3.78743      7.54252      7.60607        -0.009027      0.003753      0.001190
      7.51662      0.02193      7.54318         0.000795      0.004220     -0.000489
      7.54177      3.78326      7.59472        -0.001848      0.006697     -0.003876
      7.55664      7.54253      7.59808        -0.000160     -0.000622      0.004468
 -----------------------------------------------------------------------------------
    total drift:                               -0.036205     -0.075338     -0.113596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28415838 eV

  energy  without entropy=    -1176.28415838  energy(sigma->0) =    -1176.28415838
 
 d Force = 0.3955579E-04[-0.160E-04, 0.951E-04]  d Energy = 0.2561099E-04 0.139E-04
 d Force =-0.1180598E+00[-0.119E+00,-0.117E+00]  d Ewald  =-0.1180618E+00 0.205E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7865: real time    2.7996


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0501
    FEWALD:  cpu time    0.0053: real time    0.0057

 real space projection operators:
  total allocation   :      26259.64 KBytes
  max/ min on nodes  :       2201.52       2179.39

    ORTHCH:  cpu time    0.3961: real time    0.4100
     LOOP+:  cpu time  368.7828: real time  376.3729


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3118: real time    0.3295
    SETDIJ:  cpu time    2.4125: real time    2.4463
     EDDAV:  cpu time   58.1979: real time   59.2423
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1219
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.0455: real time   62.1422

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1519946E-04  (-0.2075475E-03)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9816442 magnetization       0.0001634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.58872690
  -Hartree energ DENC   =    -26076.50924999
  -exchange      EXHF   =      2657.99964431
  -V(xc)+E(xc)   XCENC  =      3214.39806168
  PAW double counting   =    104459.89400986  -103499.52176479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.77324155
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28414451 eV

  energy without entropy =    -1176.28414451  energy(sigma->0) =    -1176.28414451
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3256
    SETDIJ:  cpu time    2.4386: real time    2.4470
     EDDAV:  cpu time   62.0408: real time   63.6594
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1186: real time    0.1203
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   64.9205: real time   66.5546

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.4162443E-04  (-0.2112315E-04)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9815690 magnetization       0.0001605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.58872690
  -Hartree energ DENC   =    -26076.51439963
  -exchange      EXHF   =      2658.00098065
  -V(xc)+E(xc)   XCENC  =      3214.39842632
  PAW double counting   =    104460.00424564  -103499.63161090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.77022419
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28418613 eV

  energy without entropy =    -1176.28418613  energy(sigma->0) =    -1176.28418613
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3124: real time    0.3193
    SETDIJ:  cpu time    2.4231: real time    2.4368
     EDDAV:  cpu time   57.2367: real time   58.3424
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.9731: real time   61.0993

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2849003E-05  (-0.1871342E-05)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9815690 magnetization       0.0001605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.58872690
  -Hartree energ DENC   =    -26076.52206346
  -exchange      EXHF   =      2658.00089581
  -V(xc)+E(xc)   XCENC  =      3214.39862824
  PAW double counting   =    104460.10383507  -103499.73039811
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.76348250
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28418898 eV

  energy without entropy =    -1176.28418898  energy(sigma->0) =    -1176.28418898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0919       2 -72.0759       3 -72.0725       4 -72.4816       5 -72.5153
       6 -72.0949       7 -72.4316       8 -72.4809       9 -72.0329      10 -72.0495
      11 -72.4207      12 -72.4937      13 -72.4321      14 -72.4984      15 -72.4544
      16 -72.4060      17 -72.4533      18 -72.4660      19 -72.3575      20 -72.4715
      21 -72.4718      22 -72.4697      23 -72.5170      24 -72.3642      25 -72.3749
      26 -72.4692      27 -72.0217      28 -72.4547      29 -72.4927      30 -72.4039
      31 -72.4543      32 -72.4983      33 -72.0477      34 -72.4036      35 -72.4291
      36 -63.8602      37 -64.1029      38 -64.1411      39 -64.1406      40 -64.1667
      41 -64.1782      42 -64.0792      43 -64.1031      44 -64.1132      45 -68.9130
      46 -63.8949      47 -64.6592      48 -64.1977      49 -64.1497      50 -64.1747
      51 -64.1341      52 -64.0899      53 -64.1184      54 -63.8645      55 -64.0837
      56 -64.1392      57 -64.1357      58 -64.1170      59 -64.1835      60 -64.1180
      61 -64.1023      62 -64.1641      63 -68.9136      64 -64.1336      65 -64.1956
      66 -64.6729      67 -64.1211      68 -64.1773      69 -63.8934      70 -64.0928
      71 -64.1497      72 -64.1984      73 -64.1464      74 -64.1359      75 -64.1726
      76 -64.1447      77 -64.1537      78 -64.1146      79 -64.0262      80 -64.0774
      81 -64.4209      82 -64.2435      83 -64.3202      84 -64.1978      85 -64.1710
      86 -64.1867      87 -63.9753      88 -64.0583      89 -64.0962      90 -64.1996
      91 -64.1121      92 -64.1801      93 -64.1269      94 -64.0898      95 -64.1494
      96 -64.1529      97 -64.0250      98 -64.1387      99 -64.4304     100 -63.9823
     101 -64.1995     102 -64.3214     103 -64.0947     104 -64.1827     105 -64.2495
     106 -64.0631     107 -64.1695
 
 
 
 E-fermi :   2.3967     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966622602

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4890      1.00000
      2     -58.4790      1.00000
      3     -58.4659      1.00000
      4     -58.4657      1.00000
      5     -58.4600      1.00000
      6     -58.4561      1.00000
      7     -58.4449      1.00000
      8     -58.4443      1.00000
      9     -58.4435      1.00000
     10     -58.4389      1.00000
     11     -58.4364      1.00000
     12     -58.4329      1.00000
     13     -58.4322      1.00000
     14     -58.4149      1.00000
     15     -58.4138      1.00000
     16     -58.4122      1.00000
     17     -58.4103      1.00000
     18     -58.3998      1.00000
     19     -58.3951      1.00000
     20     -58.3923      1.00000
     21     -58.3910      1.00000
     22     -58.3874      1.00000
     23     -58.3651      1.00000
     24     -58.3629      1.00000
     25     -58.3402      1.00000
     26     -58.3342      1.00000
     27     -58.3281      1.00000
     28     -58.1260      1.00000
     29     -58.1225      1.00000
     30     -58.0936      1.00000
     31     -58.0921      1.00000
     32     -58.0704      1.00000
     33     -58.0609      1.00000
     34     -58.0316      1.00000
     35     -58.0307      1.00000
     36     -33.3127      1.00000
     37     -33.2901      1.00000
     38     -33.2787      1.00000
     39     -33.2610      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2337      1.00000
     43     -33.2296      1.00000
     44     -33.2099      1.00000
     45     -33.2087      1.00000
     46     -33.2052      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1706      1.00000
     52     -33.1643      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1402      1.00000
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    560      10.0129      0.00000
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    566      10.1974      0.00000
    567      10.2141      0.00000
    568      10.2275      0.00000
 Fermi energy:         2.3966622602

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4890      1.00000
      2     -58.4790      1.00000
      3     -58.4658      1.00000
      4     -58.4657      1.00000
      5     -58.4600      1.00000
      6     -58.4562      1.00000
      7     -58.4448      1.00000
      8     -58.4443      1.00000
      9     -58.4435      1.00000
     10     -58.4389      1.00000
     11     -58.4364      1.00000
     12     -58.4329      1.00000
     13     -58.4322      1.00000
     14     -58.4149      1.00000
     15     -58.4138      1.00000
     16     -58.4122      1.00000
     17     -58.4103      1.00000
     18     -58.4004      1.00000
     19     -58.3951      1.00000
     20     -58.3923      1.00000
     21     -58.3910      1.00000
     22     -58.3869      1.00000
     23     -58.3651      1.00000
     24     -58.3629      1.00000
     25     -58.3401      1.00000
     26     -58.3343      1.00000
     27     -58.3281      1.00000
     28     -58.1252      1.00000
     29     -58.1232      1.00000
     30     -58.0950      1.00000
     31     -58.0906      1.00000
     32     -58.0717      1.00000
     33     -58.0596      1.00000
     34     -58.0330      1.00000
     35     -58.0293      1.00000
     36     -33.3127      1.00000
     37     -33.2901      1.00000
     38     -33.2787      1.00000
     39     -33.2609      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2337      1.00000
     43     -33.2296      1.00000
     44     -33.2099      1.00000
     45     -33.2087      1.00000
     46     -33.2053      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1706      1.00000
     52     -33.1643      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1402      1.00000
     56     -33.1334      1.00000
     57     -33.1221      1.00000
     58     -33.1180      1.00000
     59     -33.1157      1.00000
     60     -33.1129      1.00000
     61     -33.1086      1.00000
     62     -33.0982      1.00000
     63     -33.0919      1.00000
     64     -33.0904      1.00000
     65     -33.0857      1.00000
     66     -33.0827      1.00000
     67     -33.0714      1.00000
     68     -33.0698      1.00000
     69     -33.0694      1.00000
     70     -33.0644      1.00000
     71     -33.0637      1.00000
     72     -33.0518      1.00000
     73     -33.0510      1.00000
     74     -33.0487      1.00000
     75     -33.0450      1.00000
     76     -33.0391      1.00000
     77     -33.0380      1.00000
     78     -33.0335      1.00000
     79     -33.0299      1.00000
     80     -33.0269      1.00000
     81     -33.0228      1.00000
     82     -33.0225      1.00000
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    560      10.0126      0.00000
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    568      10.2280      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.037  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.046   0.516  -0.292   0.009  -0.314   0.030  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.056  -0.005   0.301  -0.006   0.019  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.006
 -0.003  -0.046   0.005   0.002   0.020   0.030   0.010   0.045   3.161  -0.070   0.080   0.584   0.178  -1.887   0.041  -0.055
  0.037   0.516  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.070   4.294  -0.602  -0.050  -1.328   0.041  -2.672   0.375
 -0.015  -0.292   0.043   0.017  -0.002   0.213   0.056  -0.010   0.080  -0.602   8.543   0.054   0.523  -0.056   0.371  -5.563
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.050   0.054   3.255   0.058  -0.372   0.030  -0.037
 -0.032  -0.314   0.093   0.062  -0.003   0.452   0.301  -0.014   0.178  -1.328   0.523   0.058  10.443  -0.122   0.864  -0.361
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.887   0.041  -0.056  -0.372  -0.122   1.131  -0.026   0.039
 -0.034  -0.322   0.071  -0.002  -0.002   0.289   0.019  -0.007   0.041  -2.672   0.371   0.030   0.864  -0.026   1.689  -0.244
  0.014   0.192  -0.036  -0.015   0.002  -0.132  -0.034   0.006  -0.055   0.375  -5.563  -0.037  -0.361   0.039  -0.244   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.030  -0.037  -2.067  -0.038   0.242  -0.019   0.026
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.009  -0.122   0.861  -0.363  -0.038  -6.922   0.085  -0.578   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.791  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.166
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.770  10.349
   10        2.235   6.314   1.674  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.323   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.214
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.619   3.344   0.000   4.963
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.341   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.292  57.817 725.941



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.001  -0.000   0.001
 
    CHARGE:  cpu time    0.1251: real time    0.1251
    FORLOC:  cpu time    0.0350: real time    0.0350
    FORHF :  cpu time  112.3746: real time  115.4326
    FORNL :  cpu time    0.7772: real time    0.8288
    STRESS:  cpu time    2.4742: real time    2.5893
    FORCOR:  cpu time    0.3418: real time    0.3447
    FORHAR:  cpu time    0.0438: real time    0.0441
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.32275-21477.61118-14971.17526   210.37882   312.05157   305.46607
  Hartree  7278.38691  7280.73525 11517.41054    88.56611   193.83023   190.54731
  E(xc)   -3311.03804 -3311.04282 -3309.93599     0.37513     0.23022     0.22140
  Local     -83.30720   -85.99621-10775.60180  -275.60838  -497.79923  -488.22292
  n-local -1039.47878 -1039.38272 -1036.40566    -2.49105    -2.45389    -2.48274
  augment  2306.35689  2306.31545  2302.12677    -1.31628     0.28254     0.30489
  Kinetic 15836.36406 15836.21331 15789.48857   -19.30510    -4.05622    -3.68920
  Fock    -2681.57989 -2681.40657 -2681.29199    -0.65562    -1.03791    -1.04692
  -------------------------------------------------------------------------------------
  Total      -2.37557    -2.93226     3.85841    -0.05637     1.04732     1.09789
  in kB      -3.09986    -3.82627     5.03480    -0.07355     1.36663     1.43262
  external pressure =       -0.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.886E+02 -.399E+01   0.114E+02 -.894E+02 0.427E+01   0.901E-01 -.267E+01 -.542E+00   0.164E-02 0.204E-02 -.568E-03
   0.151E+02 -.192E+03 0.164E+02   -.153E+02 0.190E+03 -.178E+02   -.541E-01 -.206E+01 -.158E+01   -.394E-02 0.212E-02 0.286E-02
   0.191E+03 -.155E+02 -.180E+02   -.189E+03 0.156E+02 0.195E+02   0.203E+01 0.428E-01 0.154E+01   -.183E-02 -.173E-02 0.478E-03
   0.312E+02 0.533E+02 0.186E+01   -.313E+02 -.533E+02 -.184E+01   0.508E-01 -.148E-01 0.976E-01   -.384E-02 -.117E-02 -.125E-02
   0.445E+02 -.447E+02 0.468E+00   -.443E+02 0.445E+02 -.482E+00   0.326E+00 -.287E+00 0.373E-01   0.173E-02 -.163E-02 0.689E-03
   -.896E+02 0.101E+02 0.177E+01   0.904E+02 -.101E+02 -.218E+01   0.259E+01 -.439E-01 0.484E+00   -.305E-02 0.262E-02 -.284E-03
   -.178E+02 0.159E+02 0.114E+01   0.181E+02 -.162E+02 -.113E+01   0.300E+00 -.288E+00 0.426E-01   -.251E-02 0.193E-02 0.125E-02
   -.527E+02 -.303E+02 -.128E+01   0.528E+02 0.304E+02 0.126E+01   0.454E-01 0.149E-01 -.533E-01   0.793E-03 0.268E-02 0.409E-03
   0.150E+02 0.104E+02 -.294E+03   -.155E+02 -.960E+01 0.292E+03   -.360E+00 0.153E+01 -.156E+01   -.412E-02 -.312E-02 0.400E-04
   -.155E+01 0.789E+02 -.148E+03   0.141E+01 -.808E+02 0.150E+03   -.808E-01 -.168E+01 0.118E+01   -.109E-01 -.455E-02 0.179E-02
   -.457E+00 -.105E+03 -.413E+02   0.186E+00 0.102E+03 0.403E+02   -.217E+00 -.232E+01 -.135E+00   0.357E-02 0.451E-02 0.739E-03
   0.457E+02 -.306E+02 -.449E+02   -.457E+02 0.306E+02 0.451E+02   -.154E+00 0.100E-01 0.139E+00   0.108E-02 0.403E-03 0.822E-03
   0.434E+02 0.295E+02 -.619E+02   -.436E+02 -.296E+02 0.616E+02   -.117E-01 -.158E+00 -.340E+00   -.385E-03 -.567E-03 -.313E-02
   0.234E+02 0.478E+01 -.181E+02   -.233E+02 -.478E+01 0.181E+02   0.352E-02 -.973E-01 -.245E-01   0.647E-02 0.196E-02 -.121E-03
   -.476E+02 -.212E+02 -.294E+02   0.475E+02 0.212E+02 0.299E+02   -.169E-01 -.378E-02 0.357E+00   -.186E-02 0.158E-02 0.266E-02
   -.206E+02 0.217E+02 -.325E+02   0.208E+02 -.218E+02 0.324E+02   0.139E+00 -.133E+00 -.122E+00   -.544E-02 0.193E-02 -.230E-02
   -.253E+02 0.239E+00 -.106E+02   0.253E+02 -.232E+00 0.107E+02   -.101E+00 -.105E+00 0.125E+00   0.601E-02 0.366E-02 -.373E-02
   0.298E+02 -.307E+02 0.253E+00   -.290E+02 0.299E+02 -.273E+00   0.603E+00 -.607E+00 -.338E-01   -.236E-03 -.231E-02 0.995E-03
   -.823E+00 0.195E+02 0.581E+01   0.265E+00 -.186E+02 -.540E+01   -.937E+00 0.596E+00 0.284E+00   -.360E-02 0.302E-02 0.155E-03
   0.240E+02 -.447E+01 -.510E+01   -.240E+02 0.442E+01 0.505E+01   0.902E-01 -.115E+00 0.780E-01   0.219E-02 -.145E-02 0.442E-02
   0.642E+01 -.236E+02 0.420E+01   -.637E+01 0.236E+02 -.415E+01   0.133E+00 -.662E-01 -.165E+00   -.290E-02 0.738E-03 0.104E-02
   0.250E+01 0.227E+02 0.183E+02   -.262E+01 -.225E+02 -.181E+02   -.152E+00 0.173E+00 0.174E+00   0.301E-02 -.133E-02 -.287E-02
   0.198E+01 -.565E+00 0.151E+00   -.187E+01 0.464E+00 -.131E+00   0.108E+00 -.411E-01 0.154E-01   0.283E-02 0.161E-02 -.260E-02
   -.182E+02 -.890E+00 -.519E+01   0.173E+02 0.146E+01 0.477E+01   -.630E+00 0.809E+00 -.261E+00   -.724E-02 -.411E-02 0.104E-02
   -.282E+01 0.329E+01 0.113E+00   0.305E+01 -.352E+01 -.122E+00   0.140E+00 -.212E+00 -.247E-02   0.404E-02 -.100E-02 -.158E-02
   -.219E+02 -.208E+01 -.178E+02   0.216E+02 0.216E+01 0.176E+02   -.157E+00 0.429E-01 -.163E+00   -.191E-02 0.201E-02 -.266E-02
   -.111E+02 -.147E+02 0.294E+03   0.103E+02 0.152E+02 -.291E+03   -.147E+01 0.325E+00 0.147E+01   -.602E-03 -.162E-02 0.290E-02
   0.204E+02 0.485E+02 0.309E+02   -.204E+02 -.485E+02 -.313E+02   0.369E-01 0.163E-01 -.351E+00   -.120E-02 0.363E-02 0.176E-02
   0.292E+02 -.461E+02 0.455E+02   -.293E+02 0.461E+02 -.458E+02   -.470E-01 0.961E-01 -.126E+00   0.365E-03 -.324E-02 -.169E-02
   0.109E+03 0.551E+00 0.406E+02   -.106E+03 -.316E+00 -.396E+02   0.245E+01 0.223E+00 0.999E-01   -.437E-02 -.737E-03 -.119E-02
   -.511E+00 0.254E+02 0.104E+02   0.513E+00 -.254E+02 -.104E+02   0.121E+00 0.537E-01 -.131E+00   0.199E-02 -.132E-02 -.194E-02
   -.528E+01 -.246E+02 0.176E+02   0.529E+01 0.245E+02 -.176E+02   0.446E-01 -.116E+00 0.963E-03   0.140E-02 0.595E-03 0.104E-02
   -.823E+02 0.201E+01 0.147E+03   0.842E+02 -.187E+01 -.148E+03   0.166E+01 0.847E-01 -.124E+01   0.369E-02 0.431E-03 0.143E-02
   -.214E+02 0.206E+02 0.319E+02   0.216E+02 -.207E+02 -.318E+02   0.263E+00 -.179E+00 0.703E-01   0.105E-02 -.196E-02 -.972E-04
   -.300E+02 -.396E+02 0.629E+02   0.301E+02 0.397E+02 -.626E+02   0.135E+00 0.109E+00 0.399E+00   0.298E-03 0.454E-02 -.211E-02
   0.931E+01 0.860E+01 -.134E+03   -.962E+01 -.770E+01 0.138E+03   0.270E+00 -.789E+00 -.359E+01   0.126E-03 0.179E-02 -.379E-02
   0.108E+01 0.925E+02 0.770E+02   -.118E+01 -.102E+03 -.841E+02   0.827E-01 0.788E+01 0.620E+01   0.249E-02 0.423E-02 0.185E-02
   0.913E+01 -.375E+02 0.678E+02   -.911E+01 0.352E+02 -.760E+02   -.122E-01 0.206E+01 0.722E+01   -.207E-02 -.787E-03 -.332E-02
   0.507E+02 -.398E+01 0.632E+02   -.519E+02 0.393E+01 -.708E+02   0.101E+01 0.406E-01 0.656E+01   0.102E-02 -.210E-04 -.995E-04
   0.112E+02 0.184E+02 0.860E+02   -.110E+02 -.190E+02 -.932E+02   -.264E+00 0.524E+00 0.627E+01   0.542E-02 0.574E-03 -.354E-03
   0.774E+01 -.982E+01 0.882E+02   -.682E+01 0.961E+01 -.955E+02   -.811E+00 0.182E+00 0.642E+01   0.308E-02 0.995E-03 -.981E-03
   -.317E+02 0.448E+01 0.730E+02   0.317E+02 -.454E+01 -.800E+02   -.355E-01 0.456E-01 0.606E+01   -.840E-03 0.260E-03 0.175E-02
   -.111E+02 0.141E+02 0.939E+02   0.111E+02 -.147E+02 -.101E+03   -.265E-01 0.559E+00 0.642E+01   0.440E-03 -.208E-02 -.223E-02
   -.150E+02 -.120E+02 0.926E+02   0.146E+02 0.119E+02 -.100E+03   0.403E+00 0.120E+00 0.664E+01   0.186E-02 0.264E-02 0.520E-03
   0.181E+03 0.790E+02 -.718E+01   -.222E+03 -.115E+03 0.249E+01   0.351E+02 0.317E+02 0.409E+01   -.314E-02 -.129E-02 -.452E-02
   -.263E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.667E+00 0.165E+02 -.110E+02   -.153E-02 -.837E-03 -.610E-03
   -.108E+01 0.541E+02 -.746E+02   0.122E+01 -.639E+02 0.797E+02   -.115E+00 0.850E+01 -.444E+01   -.169E-02 -.711E-03 0.385E-02
   0.633E+02 -.305E+02 -.122E+03   -.658E+02 0.298E+02 0.129E+03   0.217E+01 0.606E+00 -.686E+01   0.951E-03 0.232E-02 0.392E-02
   0.841E+02 0.378E+02 -.121E+03   -.872E+02 -.373E+02 0.129E+03   0.271E+01 -.470E+00 -.622E+01   0.925E-04 0.121E-02 0.608E-03
   0.186E+02 0.837E+01 -.101E+03   -.193E+02 -.919E+01 0.108E+03   0.619E+00 0.713E+00 -.644E+01   0.239E-02 0.272E-02 0.345E-03
   -.337E+02 -.233E+02 -.108E+03   0.325E+02 0.239E+02 0.116E+03   0.101E+01 -.493E+00 -.675E+01   -.154E-02 0.224E-03 0.349E-03
   -.185E+02 0.279E+02 -.102E+03   0.175E+02 -.285E+02 0.109E+03   0.928E+00 0.592E+00 -.598E+01   -.229E-02 -.115E-03 0.793E-03
   -.156E+02 0.351E+01 -.106E+03   0.157E+02 -.419E+01 0.113E+03   -.116E+00 0.603E+00 -.674E+01   0.136E-02 0.193E-02 -.981E-03
   -.974E+01 -.935E+01 0.137E+03   0.884E+01 0.965E+01 -.141E+03   0.783E+00 -.253E+00 0.387E+01   -.336E-02 -.148E-02 -.235E-02
   -.624E+01 0.317E+02 -.708E+02   0.649E+01 -.317E+02 0.776E+02   -.217E+00 0.297E-01 -.591E+01   0.175E-02 0.651E-03 0.212E-02
   0.480E+01 -.492E+02 -.624E+02   -.486E+01 0.502E+02 0.698E+02   0.563E-01 -.916E+00 -.647E+01   -.157E-02 -.114E-02 -.162E-02
   0.355E+02 -.901E+01 -.674E+02   -.329E+02 0.898E+01 0.756E+02   -.233E+01 0.313E-01 -.717E+01   0.456E-03 -.202E-02 0.286E-02
   0.117E+02 0.158E+02 -.928E+02   -.114E+02 -.154E+02 0.100E+03   -.195E+00 -.375E+00 -.666E+01   -.189E-02 -.257E-02 0.170E-02
   0.113E+02 -.847E+01 -.889E+02   -.112E+02 0.760E+01 0.964E+02   -.522E-01 0.759E+00 -.650E+01   0.112E-02 -.828E-03 -.125E-02
   -.942E+02 -.111E+01 -.753E+02   0.104E+03 0.122E+01 0.822E+02   -.813E+01 -.865E-01 -.605E+01   -.446E-03 -.223E-02 -.219E-03
   -.162E+02 0.118E+02 -.956E+02   0.171E+02 -.119E+02 0.103E+03   -.767E+00 0.118E+00 -.659E+01   -.468E-03 -.330E-02 -.696E-03
   -.175E+02 -.109E+02 -.864E+02   0.180E+02 0.106E+02 0.937E+02   -.439E+00 0.231E+00 -.631E+01   0.101E-02 0.103E-02 0.473E-03
   -.828E+02 -.183E+03 0.184E+01   0.120E+03 0.223E+03 0.302E+01   -.321E+02 -.350E+02 -.421E+01   -.253E-02 0.226E-02 -.445E-02
   0.229E+02 0.343E+02 0.108E+03   -.234E+02 -.332E+02 -.116E+03   0.384E+00 -.100E+01 0.669E+01   -.234E-02 0.236E-02 0.430E-04
   0.297E+02 -.640E+02 0.121E+03   -.290E+02 0.665E+02 -.129E+03   -.664E+00 -.221E+01 0.684E+01   -.269E-03 0.713E-03 -.826E-05
   -.510E+02 0.160E+01 0.732E+02   0.605E+02 -.182E+01 -.781E+02   -.828E+01 0.193E+00 0.435E+01   0.267E-02 0.407E-03 -.186E-03
   -.428E+01 0.141E+02 0.106E+03   0.509E+01 -.142E+02 -.113E+03   -.708E+00 0.265E-01 0.677E+01   0.361E-03 0.300E-02 0.139E-02
   -.923E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.818E+00 -.616E+00 0.651E+01   0.433E-03 0.168E-02 0.718E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.721E+00 0.110E+02   -.726E-03 -.142E-02 0.236E-02
   -.292E+02 0.189E+02 0.103E+03   0.300E+02 -.179E+02 -.110E+03   -.692E+00 -.869E+00 0.606E+01   0.135E-02 -.769E-03 0.230E-02
   -.389E+02 -.848E+02 0.120E+03   0.385E+02 0.880E+02 -.127E+03   0.379E+00 -.282E+01 0.610E+01   0.277E-02 0.367E-02 -.131E-02
   0.223E+01 -.482E+02 0.171E+03   -.139E+01 0.499E+02 -.181E+03   -.723E+00 -.142E+01 0.841E+01   -.201E-02 -.102E-02 0.136E-02
   -.137E+02 0.338E+02 0.162E+03   0.155E+02 -.335E+02 -.170E+03   -.156E+01 -.296E+00 0.665E+01   -.350E-02 0.129E-03 -.819E-03
   0.119E+02 0.372E+00 0.104E+03   -.121E+02 0.231E-01 -.110E+03   0.151E+00 -.352E+00 0.539E+01   0.795E-03 0.581E-03 -.846E-03
   0.335E+02 -.219E+02 0.124E+03   -.357E+02 0.220E+02 -.133E+03   0.196E+01 -.548E-01 0.706E+01   -.458E-03 -.230E-02 -.304E-03
   0.375E+02 0.146E+02 0.106E+03   -.400E+02 -.140E+02 -.113E+03   0.216E+01 -.498E+00 0.569E+01   -.251E-02 -.180E-02 -.497E-03
   -.111E+01 0.254E+01 0.103E+03   0.905E+00 -.262E+01 -.109E+03   0.180E+00 0.676E-01 0.605E+01   0.997E-03 0.197E-02 -.114E-02
   -.177E+02 -.318E+02 0.157E+03   0.169E+02 0.330E+02 -.166E+03   0.726E+00 -.993E+00 0.758E+01   -.268E-02 -.196E-02 -.220E-03
   -.580E+00 0.308E+02 0.128E+03   -.128E+01 -.315E+02 -.135E+03   0.163E+01 0.570E+00 0.555E+01   -.161E-02 -.529E-02 -.645E-03
   -.851E+01 0.883E+00 0.114E+03   0.841E+01 -.876E+00 -.121E+03   0.823E-01 -.109E-01 0.676E+01   0.243E-02 0.593E-03 0.264E-03
   -.197E+02 -.791E+01 -.133E+03   0.211E+02 0.844E+01 0.148E+03   -.125E+01 -.457E+00 -.128E+02   -.236E-02 -.228E-02 -.525E-03
   0.613E+01 0.618E+01 -.741E+02   -.601E+01 -.556E+01 0.790E+02   -.109E+00 -.533E+00 -.424E+01   0.336E-02 0.826E-03 0.300E-03
   0.119E+02 0.474E+01 -.883E+02   -.119E+02 -.595E+01 0.945E+02   0.209E-01 0.105E+01 -.541E+01   0.220E-02 -.852E-03 0.436E-02
   0.221E+02 -.706E+01 -.918E+02   -.230E+02 0.731E+01 0.100E+03   0.785E+00 -.211E+00 -.709E+01   -.191E-02 -.318E-02 0.155E-02
   -.497E+01 0.782E+01 -.915E+02   0.546E+01 -.762E+01 0.982E+02   -.436E+00 -.178E+00 -.583E+01   0.361E-02 -.637E-03 0.102E-02
   -.478E+01 -.268E+01 -.993E+02   0.513E+01 0.253E+01 0.107E+03   -.306E+00 0.134E+00 -.652E+01   0.105E-02 -.141E-02 0.101E-02
   0.164E+01 -.145E+02 -.640E+02   -.188E+01 0.159E+02 0.688E+02   0.213E+00 -.121E+01 -.420E+01   -.213E-02 -.460E-02 0.131E-02
   -.464E+01 0.103E+02 -.103E+03   0.462E+01 -.108E+02 0.111E+03   0.217E-01 0.411E+00 -.659E+01   -.179E-02 -.110E-02 -.212E-02
   -.667E+01 -.154E+02 -.116E+03   0.652E+01 0.169E+02 0.125E+03   0.123E+00 -.125E+01 -.782E+01   0.129E-02 0.183E-02 0.962E-03
   0.474E+02 -.323E+01 -.170E+03   -.491E+02 0.245E+01 0.180E+03   0.147E+01 0.675E+00 -.835E+01   -.733E-03 -.123E-02 0.243E-02
   0.303E+02 0.166E+02 -.158E+03   -.313E+02 -.157E+02 0.167E+03   0.906E+00 -.783E+00 -.763E+01   0.184E-02 0.234E-02 -.777E-03
   0.230E+02 -.324E+02 -.123E+03   -.233E+02 0.347E+02 0.131E+03   0.225E+00 -.195E+01 -.696E+01   0.138E-02 0.186E-02 0.117E-02
   0.944E+00 -.128E+02 -.103E+03   -.147E+01 0.131E+02 0.109E+03   0.458E+00 -.220E+00 -.531E+01   0.101E-02 0.181E-02 0.292E-02
   -.130E+01 0.885E+01 -.113E+03   0.136E+01 -.880E+01 0.120E+03   -.454E-01 -.394E-01 -.671E+01   0.546E-03 -.595E-03 0.138E-02
   -.634E+00 0.443E+00 -.103E+03   0.494E+00 -.196E+00 0.110E+03   0.122E+00 -.221E+00 -.611E+01   0.257E-02 0.258E-02 -.142E-02
   -.326E+02 0.129E+02 -.162E+03   0.322E+02 -.146E+02 0.170E+03   0.359E+00 0.152E+01 -.669E+01   0.513E-03 0.230E-02 0.160E-02
   -.313E+02 -.682E+00 -.128E+03   0.319E+02 0.258E+01 0.135E+03   -.564E+00 -.166E+01 -.557E+01   0.341E-04 -.356E-03 0.465E-03
   -.132E+02 -.360E+02 -.106E+03   0.125E+02 0.383E+02 0.112E+03   0.598E+00 -.209E+01 -.566E+01   0.100E-02 0.311E-02 0.959E-03
   0.762E+01 0.200E+02 0.135E+03   -.816E+01 -.215E+02 -.149E+03   0.482E+00 0.133E+01 0.128E+02   -.197E-02 -.258E-02 0.144E-02
   0.167E+02 -.282E+01 0.649E+02   -.184E+02 0.315E+01 -.698E+02   0.147E+01 -.292E+00 0.429E+01   -.902E-03 0.534E-03 -.159E-02
   0.609E+01 -.201E+02 0.921E+02   -.623E+01 0.209E+02 -.100E+03   0.115E+00 -.694E+00 0.707E+01   0.369E-02 -.212E-02 0.581E-04
   -.531E+01 -.115E+02 0.885E+02   0.654E+01 0.114E+02 -.947E+02   -.107E+01 0.495E-01 0.539E+01   0.268E-02 -.383E-02 -.113E-02
   0.190E+02 0.721E+01 0.116E+03   -.208E+02 -.708E+01 -.125E+03   0.159E+01 -.113E+00 0.775E+01   0.101E-02 0.183E-02 -.285E-02
   0.115E+01 0.575E+01 0.993E+02   -.841E+00 -.615E+01 -.107E+03   -.280E+00 0.362E+00 0.653E+01   -.301E-03 -.199E-02 -.259E-02
   -.529E+01 -.593E+01 0.732E+02   0.459E+01 0.579E+01 -.780E+02   0.606E+00 0.137E+00 0.417E+01   0.624E-03 -.825E-03 -.134E-02
   -.819E+01 0.606E+01 0.103E+03   0.836E+01 -.615E+01 -.111E+03   -.155E+00 0.913E-01 0.662E+01   -.347E-02 -.413E-02 0.800E-03
   -.912E+01 0.480E+01 0.909E+02   0.907E+01 -.525E+01 -.975E+02   0.490E-01 0.389E+00 0.579E+01   0.334E-02 -.124E-03 -.872E-03
 -----------------------------------------------------------------------------------------------
   0.273E+02 -.275E+02 -.573E+00   0.266E-12 0.316E-12 0.108E-11   -.109E+02 0.110E+02 0.120E+00   -.567E-02 0.133E-02 0.303E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02272      5.49254      2.37738        -0.000742     -0.005322      0.000199
      0.01339      9.19762      2.42625        -0.002627     -0.008914      0.009639
      4.03635      1.89579      2.34689        -0.000489     -0.008317     -0.001054
      3.79087      5.65517      2.39325         0.005940     -0.000158      0.000913
      3.79966      9.43264      2.38995         0.004750      0.004765      0.000928
      7.73369      1.89296      2.39613         0.003063     -0.001432      0.001887
      7.58501      5.65020      2.39141         0.000112     -0.011084     -0.003578
      7.57853      9.44521      2.38606        -0.006172      0.005170      0.006756
     11.27846      0.04089      9.31497        -0.006625      0.002223     -0.001350
     11.29756      3.59774      0.06785         0.004514     -0.006309      0.004390
     -0.01333      7.46497     -0.01305        -0.005386     -0.004922     -0.000267
      3.77726     -0.00122     -0.00712         0.004595      0.003375      0.009063
      3.76887      3.77608      9.56036         0.000276     -0.003586      0.005962
      3.78533      7.55057      0.00382         0.006893      0.002259      0.001048
      7.53194      0.00631      0.00228        -0.001293      0.008814     -0.000347
      7.56116      3.77202     -0.01043         0.004641     -0.004916      0.015354
      7.55162      7.55125      0.00983        -0.000034     -0.008023      0.002979
      1.95913     11.26589      7.17776         0.001705      0.003890     -0.011883
      1.83518      3.87827      7.25377        -0.005008     -0.004991      0.001754
      1.89896      7.56472      7.21122        -0.000441     -0.005866     -0.010141
      5.66019      0.00921      7.14226         0.006302      0.000115     -0.006547
      5.64927      3.80055      7.19042        -0.001681     -0.010405     -0.005789
      5.67726      7.55402      7.17900        -0.007203      0.009514      0.007114
      9.34494      0.06282      7.10371         0.004338      0.006448     -0.008343
      9.43868      3.77988      7.17763         0.002474      0.003819     -0.001837
      9.42913      7.56925      7.16554        -0.007745      0.003510      0.004032
      1.86928      1.94567      5.03903        -0.001772     -0.007908     -0.000990
      1.90724      5.69131      4.77629         0.002234      0.010287      0.004345
      1.90731      9.44628      4.78378        -0.002660      0.002233     -0.001633
      5.77515      1.91873      4.79142        -0.001580     -0.000698     -0.002360
      5.68372      5.67354      4.76910         0.003779      0.002944     -0.012747
      5.67828      9.43730      4.77261         0.002922      0.001087     -0.001209
      9.63670      1.92651      4.70549         0.002781     -0.001149     -0.007032
      9.46895      5.66189      4.78627        -0.007413      0.001328     -0.001176
      9.45451      9.45870      4.79841         0.004275      0.005176     -0.002834
     11.28954      1.79768      0.10213        -0.001631      0.004510      0.003046
     -0.00838      5.70824      0.35922        -0.002565     -0.010971     -0.003953
     -0.00864      9.65361      0.64279         0.000417      0.003394      0.000868
      3.79239      1.88885      0.36758        -0.001026     -0.000446     -0.007367
      3.78917      5.67313      0.41719        -0.006875     -0.002405     -0.002721
      3.82262      9.44233      0.41719        -0.007688     -0.000586     -0.002789
      7.59853      1.89066      0.40496        -0.000462     -0.001992     -0.006855
      7.56435      5.67367      0.41073         0.000675      0.000163      0.000077
      7.52966      9.44257      0.41118         0.001622     -0.000200     -0.000020
      0.51323      0.53744      2.30297         0.065547      0.056759      0.017492
      0.06408      3.78459      1.90391         0.002559      0.008227     -0.004680
      0.01504      7.49595      2.00198         0.002489      0.006716     -0.005593
      3.74626      0.02192      1.96553        -0.000202     -0.002020     -0.006505
      3.73397      3.75937      1.97678        -0.002083      0.006221     -0.005440
      3.76422      7.55921      1.98837        -0.003469     -0.004974      0.000217
      7.56549      0.00375      1.96335         0.000702     -0.008342     -0.004311
      7.58192      3.78037      1.97934         0.002769     -0.000484     -0.001478
      7.58139      7.56039      1.98816        -0.000447      0.001724      0.002516
      0.11527      1.93385      4.65949         0.002674      0.003285      0.007858
      0.02219      5.62642      4.37465         0.003186      0.000056     -0.003243
      0.02033      9.43205      4.40988        -0.001892      0.002480     -0.001775
      3.56575      1.91410      4.12381        -0.007202      0.002289      0.003689
      3.79026      5.69656      4.36721         0.001813      0.002399      0.001752
      3.78816      9.40493      4.36035        -0.001059      0.000479      0.001822
      7.52677      1.91657      4.42461         0.006729      0.002568      0.000972
      7.55933      5.65915      4.36710        -0.003121      0.003650      0.005794
      7.55833      9.44014      4.36095         0.000025     -0.002143      0.002189
      1.36046      1.38013      2.45056        -0.059115     -0.065338     -0.004208
      1.90844      5.66133      2.81447        -0.005010     -0.004207     -0.000678
      1.88687      9.48612      2.81159        -0.007357     -0.003912     -0.003549
      5.73676      1.89222      2.78119         0.010924     -0.000419      0.001300
      5.67231      5.65442      2.79010        -0.004053     -0.006713      0.003189
      5.67201      9.46598      2.79000        -0.000689     -0.001636     -0.002046
      9.44181      1.84310      2.87144         0.001065      0.000278      0.001660
      9.45359      5.64456      2.79940         0.007873      0.000241     -0.000577
      9.47143      9.50441      2.79991         0.006869     -0.003416      0.001616
      1.95074     -0.00700      5.22919         0.001471      0.011193      0.001259
      1.95296      3.83165      5.26599         0.007187      0.002118      0.001670
      1.89442      7.55908      5.21257        -0.000142     -0.008242     -0.001928
      5.60685      0.01763      5.16992        -0.000581     -0.003075      0.004856
      5.60212      3.78413      5.18182         0.001269      0.013850      0.006624
      5.67412      7.55598      5.19171        -0.001032     -0.001850      0.004133
      9.44079      0.02358      5.16568         0.001486      0.001404      0.001505
      9.43930      3.78844      5.19422        -0.000979      0.006055      0.000865
      9.45315      7.55603      5.18316        -0.000147     -0.004779      0.001497
      1.95156      1.90230      6.86835         0.003730      0.002452     -0.005840
      1.88283      5.70838      6.81235        -0.003170      0.002058      0.000038
      1.92411      9.42623      6.78178        -0.004996      0.002812      0.002181
      5.64528      1.90482      6.74504         0.002663      0.005227      0.005883
      5.68703      5.67195      6.75794        -0.006182     -0.008172      0.003950
      5.68319      9.44044      6.74957        -0.002413      0.003378      0.000279
      9.43108      1.90216      6.79745         0.001723      0.003892      0.002144
      9.44104      5.68210      6.76227         0.002856      0.006214     -0.001386
      9.40337      9.44333      6.73961        -0.001432     -0.001828      0.002473
      1.91019     -0.04190      9.12857        -0.005385     -0.002708      0.000978
      1.88077      3.79197      9.19041        -0.001930     -0.001943      0.000975
      1.88939      7.62383      9.18597        -0.003730     -0.001669     -0.001981
      5.66709      0.01840      9.14370        -0.003443     -0.003116     -0.005197
      5.66869      3.77905      9.17338        -0.000438      0.001292     -0.001095
      5.67163      7.55937      9.16398        -0.000410     -0.004095      0.000445
      9.39287     11.27786      9.09147         0.007150     -0.006116     -0.004189
      9.43513      3.79472      9.16164         0.004600     -0.000480     -0.000902
      9.44282      7.62676      9.17426         0.000335     -0.001622     -0.000773
      0.00134     11.27157      7.48842        -0.000360      0.000134      0.003225
      0.00011      3.79750      7.55695         0.001551     -0.001708      0.001459
      0.00159      7.57856      7.61218        -0.004407      0.005146     -0.002771
      3.79875     11.30004      7.57487         0.003424      0.003292     -0.003799
      3.78239      3.82376      7.61670         0.004428     -0.000806      0.000619
      3.78740      7.54257      7.60612        -0.010293      0.003751     -0.000265
      7.51665      0.02196      7.54320         0.001657      0.004390     -0.001332
      7.54181      3.78334      7.59471        -0.003734      0.006112     -0.003555
      7.55656      7.54254      7.59811         0.000965     -0.000756      0.004442
 -----------------------------------------------------------------------------------
    total drift:                               -0.037083     -0.078843     -0.112277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28418898 eV

  energy  without entropy=    -1176.28418898  energy(sigma->0) =    -1176.28418898
 
 d Force = 0.3342516E-04[ 0.284E-04, 0.384E-04]  d Energy = 0.3059748E-04 0.283E-05
 d Force =-0.1183185E+00[-0.118E+00,-0.118E+00]  d Ewald  =-0.1183195E+00 0.992E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7715: real time    2.7860


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000031  1 .order   -0.000033   -0.000038   -0.000028
  (g-gl).g = 0.496E-03      g.g   = 0.479E-03  gl.gl    = 0.174E-03
 g(Force)  = 0.479E-03   g(Stress)= 0.000E+00 ortho     =-0.175E-04
 gamma     =   2.84579
 trial     =   0.08946
 opt step  =   0.34474  (harmonic =   0.34474) maximal distance =0.00053690
 next E    = -1176.284232   (d E  =  -0.00007)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0508
    FEWALD:  cpu time    0.0029: real time    0.0030

 real space projection operators:
  total allocation   :      26259.92 KBytes
  max/ min on nodes  :       2201.70       2179.47

    ORTHCH:  cpu time    0.3454: real time    0.3535
     LOOP+:  cpu time  307.7690: real time  314.9137


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3504: real time    0.3836
    SETDIJ:  cpu time    2.4229: real time    2.4545
     EDDAV:  cpu time   58.2467: real time   59.7179
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1223
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.1431: real time   62.6807

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3150002E-03  (-0.1728696E-02)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9820038 magnetization       0.0001665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25077399
  -Hartree energ DENC   =    -26076.81069663
  -exchange      EXHF   =      2658.00201325
  -V(xc)+E(xc)   XCENC  =      3214.40092681
  PAW double counting   =    104460.17031041  -103499.79627918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81649467
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28387113 eV

  energy without entropy =    -1176.28387113  energy(sigma->0) =    -1176.28387113
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3254
    SETDIJ:  cpu time    2.4118: real time    2.4321
     EDDAV:  cpu time   58.2782: real time   58.9451
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1371: real time   61.8276

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.3564984E-03  (-0.1852663E-03)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9818763 magnetization       0.0001581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25077399
  -Hartree energ DENC   =    -26076.82264987
  -exchange      EXHF   =      2658.00570185
  -V(xc)+E(xc)   XCENC  =      3214.40180845
  PAW double counting   =    104460.52023744  -103500.14670446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80896992
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28422763 eV

  energy without entropy =    -1176.28422763  energy(sigma->0) =    -1176.28422763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3213
    SETDIJ:  cpu time    2.4639: real time    2.4732
     EDDAV:  cpu time   57.9038: real time   59.5132
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1178: real time    0.1178
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8085: real time   62.4277

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2661627E-04  (-0.1803747E-04)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9816103 magnetization       0.0001561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25077399
  -Hartree energ DENC   =    -26076.84207433
  -exchange      EXHF   =      2658.00549217
  -V(xc)+E(xc)   XCENC  =      3214.40226488
  PAW double counting   =    104460.83261477  -103500.45834685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79055378
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28425424 eV

  energy without entropy =    -1176.28425424  energy(sigma->0) =    -1176.28425424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3192
    SETDIJ:  cpu time    2.4360: real time    2.4365
     EDDAV:  cpu time   57.6066: real time   58.9279
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.3621: real time   61.6844

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.8503848E-06  (-0.7725315E-06)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9816103 magnetization       0.0001561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25077399
  -Hartree energ DENC   =    -26076.85161205
  -exchange      EXHF   =      2658.00524713
  -V(xc)+E(xc)   XCENC  =      3214.40244771
  PAW double counting   =    104461.04983068  -103500.67331485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78320091
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28425339 eV

  energy without entropy =    -1176.28425339  energy(sigma->0) =    -1176.28425339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0918       2 -72.0758       3 -72.0715       4 -72.4810       5 -72.5154
       6 -72.0958       7 -72.4311       8 -72.4807       9 -72.0331      10 -72.0498
      11 -72.4211      12 -72.4932      13 -72.4321      14 -72.4979      15 -72.4548
      16 -72.4064      17 -72.4528      18 -72.4658      19 -72.3573      20 -72.4721
      21 -72.4719      22 -72.4698      23 -72.5167      24 -72.3654      25 -72.3737
      26 -72.4687      27 -72.0213      28 -72.4550      29 -72.4924      30 -72.4040
      31 -72.4536      32 -72.4986      33 -72.0494      34 -72.4028      35 -72.4292
      36 -63.8598      37 -64.1031      38 -64.1415      39 -64.1397      40 -64.1666
      41 -64.1778      42 -64.0801      43 -64.1029      44 -64.1134      45 -68.9133
      46 -63.8947      47 -64.6602      48 -64.1976      49 -64.1491      50 -64.1742
      51 -64.1352      52 -64.0907      53 -64.1176      54 -63.8642      55 -64.0839
      56 -64.1388      57 -64.1349      58 -64.1173      59 -64.1837      60 -64.1201
      61 -64.1012      62 -64.1639      63 -68.9134      64 -64.1328      65 -64.1953
      66 -64.6734      67 -64.1205      68 -64.1777      69 -63.8949      70 -64.0931
      71 -64.1492      72 -64.1982      73 -64.1472      74 -64.1358      75 -64.1733
      76 -64.1439      77 -64.1532      78 -64.1158      79 -64.0253      80 -64.0772
      81 -64.4202      82 -64.2434      83 -64.3212      84 -64.1978      85 -64.1711
      86 -64.1866      87 -63.9764      88 -64.0570      89 -64.0962      90 -64.1999
      91 -64.1124      92 -64.1802      93 -64.1265      94 -64.0905      95 -64.1490
      96 -64.1535      97 -64.0241      98 -64.1386      99 -64.4319     100 -63.9805
     101 -64.2000     102 -64.3205     103 -64.0956     104 -64.1831     105 -64.2494
     106 -64.0628     107 -64.1682
 
 
 
 E-fermi :   2.3967     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3966882295

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4889      1.00000
      2     -58.4788      1.00000
      3     -58.4657      1.00000
      4     -58.4656      1.00000
      5     -58.4597      1.00000
      6     -58.4561      1.00000
      7     -58.4447      1.00000
      8     -58.4441      1.00000
      9     -58.4433      1.00000
     10     -58.4390      1.00000
     11     -58.4364      1.00000
     12     -58.4329      1.00000
     13     -58.4319      1.00000
     14     -58.4147      1.00000
     15     -58.4139      1.00000
     16     -58.4123      1.00000
     17     -58.4100      1.00000
     18     -58.4002      1.00000
     19     -58.3951      1.00000
     20     -58.3924      1.00000
     21     -58.3906      1.00000
     22     -58.3876      1.00000
     23     -58.3653      1.00000
     24     -58.3623      1.00000
     25     -58.3413      1.00000
     26     -58.3340      1.00000
     27     -58.3271      1.00000
     28     -58.1259      1.00000
     29     -58.1216      1.00000
     30     -58.0946      1.00000
     31     -58.0920      1.00000
     32     -58.0706      1.00000
     33     -58.0605      1.00000
     34     -58.0331      1.00000
     35     -58.0309      1.00000
     36     -33.3127      1.00000
     37     -33.2899      1.00000
     38     -33.2786      1.00000
     39     -33.2607      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2336      1.00000
     43     -33.2296      1.00000
     44     -33.2099      1.00000
     45     -33.2086      1.00000
     46     -33.2052      1.00000
     47     -33.2033      1.00000
     48     -33.1994      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1705      1.00000
     52     -33.1643      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1401      1.00000
     56     -33.1334      1.00000
     57     -33.1221      1.00000
     58     -33.1179      1.00000
     59     -33.1155      1.00000
     60     -33.1129      1.00000
     61     -33.1085      1.00000
     62     -33.0982      1.00000
     63     -33.0920      1.00000
     64     -33.0902      1.00000
     65     -33.0857      1.00000
     66     -33.0826      1.00000
     67     -33.0715      1.00000
     68     -33.0697      1.00000
     69     -33.0694      1.00000
     70     -33.0644      1.00000
     71     -33.0635      1.00000
     72     -33.0520      1.00000
     73     -33.0508      1.00000
     74     -33.0487      1.00000
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     91     -32.9784      1.00000
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    560      10.0130      0.00000
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    563      10.0946      0.00000
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    565      10.1614      0.00000
    566      10.1972      0.00000
    567      10.2142      0.00000
    568      10.2277      0.00000
 Fermi energy:         2.3966882295

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4890      1.00000
      2     -58.4788      1.00000
      3     -58.4658      1.00000
      4     -58.4656      1.00000
      5     -58.4597      1.00000
      6     -58.4561      1.00000
      7     -58.4447      1.00000
      8     -58.4441      1.00000
      9     -58.4433      1.00000
     10     -58.4391      1.00000
     11     -58.4364      1.00000
     12     -58.4329      1.00000
     13     -58.4319      1.00000
     14     -58.4147      1.00000
     15     -58.4139      1.00000
     16     -58.4123      1.00000
     17     -58.4099      1.00000
     18     -58.4007      1.00000
     19     -58.3951      1.00000
     20     -58.3924      1.00000
     21     -58.3906      1.00000
     22     -58.3870      1.00000
     23     -58.3654      1.00000
     24     -58.3622      1.00000
     25     -58.3412      1.00000
     26     -58.3341      1.00000
     27     -58.3271      1.00000
     28     -58.1251      1.00000
     29     -58.1224      1.00000
     30     -58.0959      1.00000
     31     -58.0906      1.00000
     32     -58.0718      1.00000
     33     -58.0592      1.00000
     34     -58.0332      1.00000
     35     -58.0309      1.00000
     36     -33.3127      1.00000
     37     -33.2899      1.00000
     38     -33.2786      1.00000
     39     -33.2607      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2336      1.00000
     43     -33.2296      1.00000
     44     -33.2099      1.00000
     45     -33.2086      1.00000
     46     -33.2052      1.00000
     47     -33.2033      1.00000
     48     -33.1994      1.00000
     49     -33.1921      1.00000
     50     -33.1844      1.00000
     51     -33.1705      1.00000
     52     -33.1644      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1401      1.00000
     56     -33.1334      1.00000
     57     -33.1221      1.00000
     58     -33.1179      1.00000
     59     -33.1155      1.00000
     60     -33.1129      1.00000
     61     -33.1085      1.00000
     62     -33.0982      1.00000
     63     -33.0920      1.00000
     64     -33.0902      1.00000
     65     -33.0857      1.00000
     66     -33.0826      1.00000
     67     -33.0715      1.00000
     68     -33.0697      1.00000
     69     -33.0694      1.00000
     70     -33.0644      1.00000
     71     -33.0635      1.00000
     72     -33.0519      1.00000
     73     -33.0508      1.00000
     74     -33.0487      1.00000
     75     -33.0448      1.00000
     76     -33.0390      1.00000
     77     -33.0378      1.00000
     78     -33.0333      1.00000
     79     -33.0299      1.00000
     80     -33.0269      1.00000
     81     -33.0228      1.00000
     82     -33.0224      1.00000
     83     -33.0140      1.00000
     84     -33.0114      1.00000
     85     -33.0078      1.00000
     86     -32.9994      1.00000
     87     -32.9972      1.00000
     88     -32.9926      1.00000
     89     -32.9915      1.00000
     90     -32.9867      1.00000
     91     -32.9784      1.00000
     92     -32.9706      1.00000
     93     -32.9665      1.00000
     94     -32.9599      1.00000
     95     -32.9570      1.00000
     96     -32.9483      1.00000
     97     -32.9479      1.00000
     98     -32.9430      1.00000
     99     -32.9415      1.00000
    100     -32.9356      1.00000
    101     -32.9301      1.00000
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    300      -1.1003      1.00000
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    341      -0.0409      1.00000
    342      -0.0337      1.00000
    343      -0.0272      1.00000
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    347       0.1162      1.00000
    348       0.1426      1.00000
    349       0.1701      1.00000
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    351       0.3355      1.00000
    352       0.3541      1.00000
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    354       0.4024      1.00000
    355       0.4132      1.00000
    356       0.4445      1.00000
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    370       0.7486      1.00000
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    383       1.1612      1.00000
    384       1.1832      1.00000
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    421       2.0075      1.00000
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    427       5.0330      0.00000
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    560      10.0126      0.00000
    561      10.0650      0.00000
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    566      10.1971      0.00000
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    568      10.2280      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.047   0.516  -0.292   0.008  -0.314   0.030  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.057  -0.005   0.301  -0.006   0.019  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.161  -0.070   0.080   0.584   0.177  -1.887   0.042  -0.055
  0.038   0.516  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.070   4.294  -0.601  -0.051  -1.328   0.042  -2.672   0.375
 -0.015  -0.292   0.043   0.017  -0.002   0.213   0.057  -0.010   0.080  -0.601   8.543   0.055   0.523  -0.056   0.371  -5.564
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.051   0.055   3.254   0.057  -0.372   0.031  -0.038
 -0.032  -0.314   0.093   0.062  -0.003   0.452   0.301  -0.014   0.177  -1.328   0.523   0.057  10.442  -0.121   0.864  -0.362
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.887   0.042  -0.056  -0.372  -0.121   1.131  -0.026   0.039
 -0.034  -0.322   0.071  -0.002  -0.002   0.289   0.019  -0.007   0.042  -2.672   0.371   0.031   0.864  -0.026   1.689  -0.244
  0.014   0.192  -0.036  -0.015   0.002  -0.132  -0.034   0.006  -0.055   0.375  -5.564  -0.038  -0.362   0.039  -0.244   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.067  -0.038   0.242  -0.019   0.026
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.009  -0.121   0.861  -0.363  -0.038  -6.921   0.084  -0.578   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.003   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.791  10.373
    3        2.256   6.328   1.792  10.375
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.314   1.673  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.631  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.214
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.619   3.344   0.000   4.963
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.341   0.000   4.960
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.576   3.552   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.831 476.294  57.818 725.943



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.000   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time    0.1237: real time    0.1238
    FORLOC:  cpu time    0.0344: real time    0.0345
    FORHF :  cpu time  112.0700: real time  115.5959
    FORNL :  cpu time    0.8333: real time    0.8335
    STRESS:  cpu time    2.4691: real time    2.5602
    FORCOR:  cpu time    0.3430: real time    4.1944
    FORHAR:  cpu time    0.0444: real time    0.0445
    MIXING:  cpu time    0.0016: real time    0.0016
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.60165-21477.99926-14970.17035   210.53230   311.97819   305.69184
  Hartree  7278.28415  7280.58078 11518.00354    88.62725   193.81737   190.67199
  E(xc)   -3311.04208 -3311.04737 -3309.93829     0.37531     0.23002     0.22154
  Local     -82.91008   -85.43603-10777.20241  -275.80824  -497.71356  -488.56395
  n-local -1039.49608 -1039.39178 -1036.42738    -2.48859    -2.45660    -2.49146
  augment  2306.35043  2306.30508  2302.13288    -1.31582     0.28178     0.30480
  Kinetic 15836.38297 15836.23053 15789.55361   -19.29897    -4.05554    -3.68873
  Fock    -2681.57989 -2681.40256 -2681.30391    -0.65884    -1.03685    -1.04590
  -------------------------------------------------------------------------------------
  Total      -2.36899    -2.91738     3.89092    -0.03560     1.04481     1.10014
  in kB      -3.09127    -3.80685     5.07722    -0.04645     1.36336     1.43556
  external pressure =       -0.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.885E+02 -.400E+01   0.115E+02 -.893E+02 0.429E+01   0.847E-01 -.267E+01 -.542E+00   0.135E-02 0.163E-02 -.891E-03
   0.152E+02 -.192E+03 0.163E+02   -.154E+02 0.190E+03 -.177E+02   -.541E-01 -.206E+01 -.158E+01   -.450E-02 0.376E-02 0.384E-02
   0.191E+03 -.154E+02 -.179E+02   -.189E+03 0.155E+02 0.195E+02   0.204E+01 0.445E-01 0.155E+01   -.283E-02 -.252E-02 0.115E-02
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 -----------------------------------------------------------------------------------------------
   0.273E+02 -.275E+02 -.541E+00   -.284E-12 -.368E-12 -.810E-12   -.108E+02 0.110E+02 0.986E-01   -.322E-02 0.377E-02 0.348E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02266      5.49255      2.37739        -0.001965     -0.007594     -0.000295
      0.01346      9.19750      2.42617        -0.005599     -0.003506      0.010691
      4.03653      1.89576      2.34686        -0.005529     -0.007997     -0.000421
      3.79106      5.65521      2.39331         0.005630      0.001504      0.000902
      3.79964      9.43268      2.38997         0.003686      0.003598     -0.000702
      7.73377      1.89279      2.39615         0.001568     -0.001561     -0.001730
      7.58512      5.65002      2.39139        -0.000909     -0.011169     -0.002060
      7.57850      9.44522      2.38600        -0.004816      0.002034      0.008222
     11.27854      0.04094      9.31491        -0.004246      0.004580      0.002541
     11.29796      3.59785      0.06779        -0.000208     -0.006941      0.003117
     -0.01350      7.46481     -0.01310        -0.007259     -0.008133     -0.005060
      3.77726     -0.00129     -0.00720         0.005440      0.004302      0.008445
      3.76895      3.77613      9.56047        -0.000739     -0.005231      0.007856
      3.78500      7.55050      0.00381         0.008411      0.003114      0.002605
      7.53205      0.00623      0.00222        -0.003191      0.004812     -0.003209
      7.56131      3.77185     -0.01031         0.012265     -0.003858      0.012140
      7.55137      7.55116      0.00999        -0.000508     -0.006943      0.003120
      1.95907     11.26591      7.17771         0.004045      0.005039     -0.012968
      1.83536      3.87822      7.25373        -0.009770     -0.005667      0.000959
      1.89885      7.56481      7.21102        -0.001903     -0.006640     -0.009570
      5.66033      0.00923      7.14217         0.004194     -0.000021     -0.003885
      5.64915      3.80061      7.19060         0.001308     -0.010687     -0.008711
      5.67709      7.55400      7.17915        -0.002884      0.011222      0.008858
      9.34527      0.06303      7.10365         0.005086      0.004800     -0.009194
      9.43852      3.77987      7.17767         0.006632      0.008189     -0.001405
      9.42916      7.56926      7.16567        -0.011713      0.002026      0.003299
      1.86930      1.94574      5.03894        -0.001012     -0.009524      0.000258
      1.90726      5.69117      4.77624         0.003055      0.010712      0.003101
      1.90729      9.44639      4.78385        -0.003662      0.001604     -0.003648
      5.77541      1.91874      4.79144        -0.007291      0.003782     -0.002287
      5.68365      5.67358      4.76920         0.006427      0.002464     -0.014179
      5.67823      9.43733      4.77254         0.002087     -0.000637     -0.000950
      9.63652      1.92647      4.70538         0.009283      0.003638     -0.004885
      9.46895      5.66201      4.78625        -0.009328      0.000128      0.000983
      9.45449      9.45863      4.79851         0.004056      0.003534     -0.004703
     11.28948      1.79759      0.10238        -0.001221      0.003548      0.002499
     -0.00853      5.70799      0.35912        -0.002122     -0.007967     -0.004299
     -0.00855      9.65369      0.64293        -0.000297      0.004669     -0.000772
      3.79238      1.88881      0.36757        -0.000646     -0.000045     -0.007836
      3.78883      5.67310      0.41718        -0.006171     -0.003170     -0.003720
      3.82242      9.44224      0.41721        -0.007756     -0.001099     -0.003093
      7.59856      1.89055      0.40487        -0.000884     -0.001437     -0.006394
      7.56430      5.67371      0.41085         0.000514     -0.003087     -0.000208
      7.52958      9.44246      0.41114         0.001494      0.001905      0.000855
      0.51339      0.53747      2.30333         0.049840      0.041335      0.014989
      0.06414      3.78463      1.90395         0.002760      0.008559     -0.004299
      0.01515      7.49598      2.00174         0.002192      0.002659     -0.005226
      3.74625      0.02179      1.96529         0.000192     -0.001314     -0.003520
      3.73400      3.75929      1.97676        -0.001378      0.006496     -0.005738
      3.76407      7.55910      1.98835        -0.002816     -0.003880      0.000938
      7.56560      0.00373      1.96331         0.000703     -0.008021     -0.003480
      7.58205      3.78025      1.97932         0.002467     -0.001599     -0.001594
      7.58131      7.56030      1.98825        -0.001262      0.002874      0.002528
      0.11534      1.93395      4.65966        -0.002159      0.003460      0.007208
      0.02210      5.62642      4.37453         0.005844      0.000632     -0.003088
      0.02037      9.43212      4.40993        -0.003593      0.002362     -0.002179
      3.56581      1.91422      4.12365        -0.008359      0.001764      0.004981
      3.79035      5.69673      4.36715         0.000273      0.001993      0.003091
      3.78809      9.40498      4.36043         0.000727      0.000650      0.001088
      7.52686      1.91666      4.42459         0.011611      0.002052      0.000281
      7.55933      5.65934      4.36714        -0.002948      0.003584      0.005094
      7.55828      9.44016      4.36091        -0.000456     -0.001397      0.003078
      1.36055      1.37986      2.45091        -0.043004     -0.049374     -0.001314
      1.90857      5.66120      2.81446        -0.007445     -0.004397      0.000679
      1.88686      9.48605      2.81162        -0.007328     -0.003859     -0.004081
      5.73673      1.89215      2.78121         0.017319     -0.000809      0.001933
      5.67237      5.65420      2.79004        -0.004737     -0.006758      0.003677
      5.67199      9.46592      2.78995        -0.001791     -0.001210     -0.001397
      9.44186      1.84314      2.87129         0.002049     -0.000102      0.003686
      9.45355      5.64462      2.79927         0.009028      0.000094     -0.000202
      9.47130      9.50422      2.79998         0.009138     -0.003479      0.001056
      1.95086     -0.00691      5.22912         0.001098      0.011155      0.001191
      1.95319      3.83165      5.26605         0.007477      0.003746      0.000723
      1.89436      7.55903      5.21258         0.000086     -0.008373     -0.001690
      5.60692      0.01778      5.16991        -0.000434     -0.004341      0.004074
      5.60228      3.78420      5.18188         0.000686      0.013252      0.006025
      5.67405      7.55593      5.19181        -0.001325      0.000694      0.003800
      9.44092      0.02367      5.16567         0.000894      0.002867      0.001894
      9.43939      3.78872      5.19425        -0.001865      0.001175     -0.000849
      9.45304      7.55603      5.18318         0.000545     -0.003076      0.001270
      1.95169      1.90240      6.86834         0.003021      0.001392     -0.006684
      1.88264      5.70836      6.81233        -0.002327      0.003625      0.000281
      1.92396      9.42631      6.78157        -0.004879      0.001696      0.004160
      5.64544      1.90501      6.74495         0.002408      0.003346      0.007322
      5.68677      5.67198      6.75792        -0.006723     -0.008642      0.005573
      5.68312      9.44053      6.74949        -0.002769      0.003765      0.000491
      9.43117      1.90242      6.79736         0.000600     -0.001747      0.002013
      9.44117      5.68218      6.76238         0.002470      0.007757     -0.002081
      9.40329      9.44331      6.73959        -0.001017      0.001165      0.002676
      1.91020     -0.04188      9.12840        -0.007457     -0.003232      0.002489
      1.88077      3.79184      9.19042        -0.001165     -0.001615      0.001745
      1.88919      7.62374      9.18583        -0.004267     -0.001579     -0.001385
      5.66709      0.01828      9.14354        -0.002358     -0.003364     -0.004209
      5.66874      3.77907      9.17333        -0.000328      0.001446      0.000115
      5.67138      7.55922      9.16409         0.000233     -0.004614      0.001503
      9.39288     11.27769      9.09137         0.008455     -0.006240     -0.004295
      9.43521      3.79467      9.16164         0.002676     -0.000704      0.000341
      9.44267      7.62665      9.17425         0.001989     -0.001488      0.000190
      0.00144     11.27170      7.48835        -0.003116      0.000834      0.001845
      0.00015      3.79743      7.55701         0.004147     -0.001567      0.001782
      0.00141      7.57877      7.61218        -0.002309      0.005249     -0.003199
      3.79865     11.30025      7.57490         0.005590      0.002965     -0.005664
      3.78235      3.82368      7.61688         0.005038      0.000053     -0.001144
      3.78732      7.54272      7.60625        -0.013240      0.003786     -0.002323
      7.51674      0.02204      7.54324         0.002405      0.005159     -0.002837
      7.54192      3.78357      7.59469        -0.005659      0.005636     -0.002498
      7.55636      7.54258      7.59819         0.001004     -0.000784      0.004894
 -----------------------------------------------------------------------------------
    total drift:                               -0.027033     -0.088040     -0.120890


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28425339 eV

  energy  without entropy=    -1176.28425339  energy(sigma->0) =    -1176.28425339
 
 d Force = 0.6672185E-04[ 0.523E-04, 0.812E-04]  d Energy = 0.6441509E-04 0.231E-05
 d Force =-0.3379536E+00[-0.338E+00,-0.338E+00]  d Ewald  =-0.3379529E+00-0.664E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7737: real time    2.7850


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0636
    FEWALD:  cpu time    0.0058: real time    0.0058

 real space projection operators:
  total allocation   :      26259.47 KBytes
  max/ min on nodes  :       2201.31       2179.42

    ORTHCH:  cpu time    0.3270: real time    0.3859
     LOOP+:  cpu time  364.9739: real time  377.7161


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.4583
    SETDIJ:  cpu time    2.4254: real time    2.4332
     EDDAV:  cpu time   57.8535: real time   59.1794
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1209
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.7220: real time   62.1941

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1512455E-02  (-0.6925564E-02)
 number of electron     851.9999973 magnetization      -0.0000000
 augmentation part      163.9825760 magnetization       0.0001711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.57345694
  -Hartree energ DENC   =    -26077.42791042
  -exchange      EXHF   =      2658.00744353
  -V(xc)+E(xc)   XCENC  =      3214.40697401
  PAW double counting   =    104461.17790765  -103500.80004652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89077598
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28274179 eV

  energy without entropy =    -1176.28274179  energy(sigma->0) =    -1176.28274179
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3204
    SETDIJ:  cpu time    2.4917: real time    2.4952
     EDDAV:  cpu time   57.3845: real time   58.6232
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1239: real time    0.1244
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.3216: real time   61.5656

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1416051E-02  (-0.7327377E-03)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9822920 magnetization       0.0001615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.57345694
  -Hartree energ DENC   =    -26077.45024860
  -exchange      EXHF   =      2658.01484330
  -V(xc)+E(xc)   XCENC  =      3214.40867305
  PAW double counting   =    104461.88141697  -103501.50465998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87784852
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28415784 eV

  energy without entropy =    -1176.28415784  energy(sigma->0) =    -1176.28415784
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3225
    SETDIJ:  cpu time    2.4285: real time    2.4495
     EDDAV:  cpu time   59.0421: real time   59.5186
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1218: real time    0.1218
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9105: real time   62.4148

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1050578E-03  (-0.7025960E-04)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9817926 magnetization       0.0001569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.57345694
  -Hartree energ DENC   =    -26077.48974594
  -exchange      EXHF   =      2658.01476841
  -V(xc)+E(xc)   XCENC  =      3214.40964300
  PAW double counting   =    104462.50495661  -103502.12672812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.84082280
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28426290 eV

  energy without entropy =    -1176.28426290  energy(sigma->0) =    -1176.28426290
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3224
    SETDIJ:  cpu time    2.4544: real time    2.4554
     EDDAV:  cpu time   56.4836: real time   57.7401
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.2612: real time   60.5187

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.4259709E-05  (-0.3292322E-05)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9817926 magnetization       0.0001569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.57345694
  -Hartree energ DENC   =    -26077.50947571
  -exchange      EXHF   =      2658.01428387
  -V(xc)+E(xc)   XCENC  =      3214.41004299
  PAW double counting   =    104462.93478134  -103502.55230410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82525296
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28425864 eV

  energy without entropy =    -1176.28425864  energy(sigma->0) =    -1176.28425864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0918       2 -72.0755       3 -72.0697       4 -72.4797       5 -72.5156
       6 -72.0975       7 -72.4300       8 -72.4805       9 -72.0335      10 -72.0503
      11 -72.4219      12 -72.4921      13 -72.4321      14 -72.4969      15 -72.4555
      16 -72.4071      17 -72.4517      18 -72.4655      19 -72.3569      20 -72.4733
      21 -72.4722      22 -72.4699      23 -72.5160      24 -72.3678      25 -72.3715
      26 -72.4677      27 -72.0207      28 -72.4557      29 -72.4918      30 -72.4042
      31 -72.4523      32 -72.4994      33 -72.0528      34 -72.4014      35 -72.4295
      36 -63.8590      37 -64.1036      38 -64.1422      39 -64.1381      40 -64.1664
      41 -64.1770      42 -64.0818      43 -64.1025      44 -64.1138      45 -68.9140
      46 -63.8942      47 -64.6621      48 -64.1974      49 -64.1480      50 -64.1732
      51 -64.1372      52 -64.0923      53 -64.1161      54 -63.8636      55 -64.0842
      56 -64.1380      57 -64.1335      58 -64.1179      59 -64.1842      60 -64.1245
      61 -64.0991      62 -64.1634      63 -68.9136      64 -64.1313      65 -64.1949
      66 -64.6746      67 -64.1194      68 -64.1786      69 -63.8980      70 -64.0936
      71 -64.1481      72 -64.1980      73 -64.1486      74 -64.1357      75 -64.1745
      76 -64.1422      77 -64.1520      78 -64.1181      79 -64.0237      80 -64.0767
      81 -64.4190      82 -64.2430      83 -64.3233      84 -64.1978      85 -64.1712
      86 -64.1862      87 -63.9786      88 -64.0546      89 -64.0961      90 -64.2003
      91 -64.1131      92 -64.1804      93 -64.1258      94 -64.0918      95 -64.1482
      96 -64.1546      97 -64.0222      98 -64.1385      99 -64.4346     100 -63.9768
     101 -64.2010     102 -64.3188     103 -64.0976     104 -64.1838     105 -64.2490
     106 -64.0622     107 -64.1655
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3967722784

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4888      1.00000
      2     -58.4783      1.00000
      3     -58.4658      1.00000
      4     -58.4652      1.00000
      5     -58.4592      1.00000
      6     -58.4560      1.00000
      7     -58.4446      1.00000
      8     -58.4437      1.00000
      9     -58.4429      1.00000
     10     -58.4393      1.00000
     11     -58.4363      1.00000
     12     -58.4328      1.00000
     13     -58.4312      1.00000
     14     -58.4146      1.00000
     15     -58.4142      1.00000
     16     -58.4120      1.00000
     17     -58.4092      1.00000
     18     -58.4008      1.00000
     19     -58.3951      1.00000
     20     -58.3924      1.00000
     21     -58.3898      1.00000
     22     -58.3879      1.00000
     23     -58.3658      1.00000
     24     -58.3609      1.00000
     25     -58.3435      1.00000
     26     -58.3336      1.00000
     27     -58.3251      1.00000
     28     -58.1257      1.00000
     29     -58.1200      1.00000
     30     -58.0964      1.00000
     31     -58.0920      1.00000
     32     -58.0709      1.00000
     33     -58.0599      1.00000
     34     -58.0362      1.00000
     35     -58.0313      1.00000
     36     -33.3126      1.00000
     37     -33.2897      1.00000
     38     -33.2786      1.00000
     39     -33.2602      1.00000
     40     -33.2580      1.00000
     41     -33.2556      1.00000
     42     -33.2334      1.00000
     43     -33.2297      1.00000
     44     -33.2098      1.00000
     45     -33.2085      1.00000
     46     -33.2050      1.00000
     47     -33.2032      1.00000
     48     -33.1991      1.00000
     49     -33.1920      1.00000
     50     -33.1844      1.00000
     51     -33.1702      1.00000
     52     -33.1644      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1399      1.00000
     56     -33.1335      1.00000
     57     -33.1221      1.00000
     58     -33.1177      1.00000
     59     -33.1151      1.00000
     60     -33.1128      1.00000
     61     -33.1082      1.00000
     62     -33.0982      1.00000
     63     -33.0921      1.00000
     64     -33.0899      1.00000
     65     -33.0857      1.00000
     66     -33.0825      1.00000
     67     -33.0716      1.00000
     68     -33.0695      1.00000
     69     -33.0690      1.00000
     70     -33.0643      1.00000
     71     -33.0632      1.00000
     72     -33.0523      1.00000
     73     -33.0505      1.00000
     74     -33.0487      1.00000
     75     -33.0445      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0329      1.00000
     79     -33.0298      1.00000
     80     -33.0268      1.00000
     81     -33.0229      1.00000
     82     -33.0220      1.00000
     83     -33.0137      1.00000
     84     -33.0116      1.00000
     85     -33.0076      1.00000
     86     -32.9994      1.00000
     87     -32.9971      1.00000
     88     -32.9927      1.00000
     89     -32.9912      1.00000
     90     -32.9865      1.00000
     91     -32.9783      1.00000
     92     -32.9705      1.00000
     93     -32.9664      1.00000
     94     -32.9600      1.00000
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     96     -32.9483      1.00000
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     98     -32.9429      1.00000
     99     -32.9412      1.00000
    100     -32.9352      1.00000
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    560      10.0131      0.00000
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    565      10.1617      0.00000
    566      10.1968      0.00000
    567      10.2145      0.00000
    568      10.2280      0.00000
 Fermi energy:         2.3967722784

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4888      1.00000
      2     -58.4783      1.00000
      3     -58.4659      1.00000
      4     -58.4651      1.00000
      5     -58.4592      1.00000
      6     -58.4560      1.00000
      7     -58.4446      1.00000
      8     -58.4437      1.00000
      9     -58.4429      1.00000
     10     -58.4394      1.00000
     11     -58.4363      1.00000
     12     -58.4328      1.00000
     13     -58.4312      1.00000
     14     -58.4146      1.00000
     15     -58.4142      1.00000
     16     -58.4120      1.00000
     17     -58.4092      1.00000
     18     -58.4014      1.00000
     19     -58.3951      1.00000
     20     -58.3924      1.00000
     21     -58.3898      1.00000
     22     -58.3873      1.00000
     23     -58.3658      1.00000
     24     -58.3609      1.00000
     25     -58.3434      1.00000
     26     -58.3337      1.00000
     27     -58.3251      1.00000
     28     -58.1249      1.00000
     29     -58.1208      1.00000
     30     -58.0978      1.00000
     31     -58.0906      1.00000
     32     -58.0722      1.00000
     33     -58.0586      1.00000
     34     -58.0340      1.00000
     35     -58.0335      1.00000
     36     -33.3126      1.00000
     37     -33.2897      1.00000
     38     -33.2786      1.00000
     39     -33.2602      1.00000
     40     -33.2580      1.00000
     41     -33.2555      1.00000
     42     -33.2334      1.00000
     43     -33.2297      1.00000
     44     -33.2098      1.00000
     45     -33.2085      1.00000
     46     -33.2050      1.00000
     47     -33.2032      1.00000
     48     -33.1991      1.00000
     49     -33.1920      1.00000
     50     -33.1844      1.00000
     51     -33.1702      1.00000
     52     -33.1644      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1399      1.00000
     56     -33.1335      1.00000
     57     -33.1221      1.00000
     58     -33.1177      1.00000
     59     -33.1151      1.00000
     60     -33.1128      1.00000
     61     -33.1083      1.00000
     62     -33.0982      1.00000
     63     -33.0921      1.00000
     64     -33.0899      1.00000
     65     -33.0857      1.00000
     66     -33.0825      1.00000
     67     -33.0716      1.00000
     68     -33.0695      1.00000
     69     -33.0690      1.00000
     70     -33.0643      1.00000
     71     -33.0632      1.00000
     72     -33.0522      1.00000
     73     -33.0505      1.00000
     74     -33.0487      1.00000
     75     -33.0445      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0329      1.00000
     79     -33.0298      1.00000
     80     -33.0268      1.00000
     81     -33.0229      1.00000
     82     -33.0220      1.00000
     83     -33.0137      1.00000
     84     -33.0116      1.00000
     85     -33.0077      1.00000
     86     -32.9994      1.00000
     87     -32.9970      1.00000
     88     -32.9927      1.00000
     89     -32.9912      1.00000
     90     -32.9865      1.00000
     91     -32.9783      1.00000
     92     -32.9705      1.00000
     93     -32.9664      1.00000
     94     -32.9601      1.00000
     95     -32.9567      1.00000
     96     -32.9483      1.00000
     97     -32.9474      1.00000
     98     -32.9430      1.00000
     99     -32.9412      1.00000
    100     -32.9352      1.00000
    101     -32.9298      1.00000
    102     -32.9222      1.00000
    103     -32.9179      1.00000
    104     -32.9146      1.00000
    105     -32.9125      1.00000
    106     -32.9045      1.00000
    107     -32.9023      1.00000
    108     -32.8993      1.00000
    109     -32.8883      1.00000
    110     -32.8866      1.00000
    111     -32.8838      1.00000
    112     -32.8807      1.00000
    113     -32.8775      1.00000
    114     -32.8693      1.00000
    115     -32.8641      1.00000
    116     -32.8583      1.00000
    117     -32.8565      1.00000
    118     -32.8492      1.00000
    119     -32.8435      1.00000
    120     -32.8163      1.00000
    121     -32.7932      1.00000
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    292      -1.2098      1.00000
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    299      -1.1087      1.00000
    300      -1.1001      1.00000
    301      -1.0818      1.00000
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    338      -0.0848      1.00000
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    341      -0.0411      1.00000
    342      -0.0335      1.00000
    343      -0.0271      1.00000
    344      -0.0157      1.00000
    345       0.0600      1.00000
    346       0.0715      1.00000
    347       0.1158      1.00000
    348       0.1427      1.00000
    349       0.1701      1.00000
    350       0.2876      1.00000
    351       0.3352      1.00000
    352       0.3539      1.00000
    353       0.3795      1.00000
    354       0.4028      1.00000
    355       0.4132      1.00000
    356       0.4447      1.00000
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    358       0.4905      1.00000
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    360       0.5381      1.00000
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    366       0.6674      1.00000
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    369       0.7242      1.00000
    370       0.7488      1.00000
    371       0.7808      1.00000
    372       0.8003      1.00000
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    374       0.8454      1.00000
    375       0.9291      1.00000
    376       0.9352      1.00000
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    378       1.0338      1.00000
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    380       1.0764      1.00000
    381       1.0868      1.00000
    382       1.1337      1.00000
    383       1.1612      1.00000
    384       1.1834      1.00000
    385       1.1934      1.00000
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    388       1.2646      1.00000
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    394       1.3702      1.00000
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    397       1.3945      1.00000
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    400       1.4232      1.00000
    401       1.4392      1.00000
    402       1.4449      1.00000
    403       1.4511      1.00000
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    405       1.5099      1.00000
    406       1.5462      1.00000
    407       1.5625      1.00000
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    410       1.6485      1.00000
    411       1.6633      1.00000
    412       1.6781      1.00000
    413       1.7784      1.00000
    414       1.8627      1.00000
    415       1.9050      1.00000
    416       1.9422      1.00000
    417       1.9606      1.00000
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    419       1.9844      1.00000
    420       1.9894      1.00000
    421       2.0076      1.00000
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    423       2.0851      1.00000
    424       2.1322      1.00000
    425       2.1393      1.00000
    426       2.1576      1.00000
    427       5.0379      0.00000
    428       6.0193      0.00000
    429       6.3598      0.00000
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    556       9.9197      0.00000
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    560      10.0127      0.00000
    561      10.0653      0.00000
    562      10.0679      0.00000
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    565      10.1612      0.00000
    566      10.1967      0.00000
    567      10.2151      0.00000
    568      10.2281      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.047   0.516  -0.292   0.008  -0.315   0.030  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.006  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.057  -0.006   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.009   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.006   0.002   0.020   0.030   0.010   0.045   3.160  -0.071   0.081   0.584   0.177  -1.886   0.042  -0.056
  0.038   0.516  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.295  -0.600  -0.051  -1.328   0.042  -2.672   0.374
 -0.015  -0.292   0.043   0.017  -0.002   0.213   0.057  -0.009   0.081  -0.600   8.544   0.055   0.524  -0.057   0.370  -5.564
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.006   0.312   0.584  -0.051   0.055   3.253   0.056  -0.372   0.031  -0.038
 -0.032  -0.315   0.093   0.062  -0.003   0.452   0.301  -0.015   0.177  -1.328   0.524   0.056  10.440  -0.121   0.864  -0.362
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.886   0.042  -0.057  -0.372  -0.121   1.131  -0.027   0.039
 -0.034  -0.322   0.071  -0.002  -0.002   0.289   0.019  -0.007   0.042  -2.672   0.370   0.031   0.864  -0.027   1.689  -0.243
  0.014   0.192  -0.036  -0.015   0.001  -0.132  -0.035   0.006  -0.056   0.374  -5.564  -0.038  -0.362   0.039  -0.243   3.667
  0.001  -0.006  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.066  -0.037   0.241  -0.019   0.027
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.010  -0.121   0.861  -0.364  -0.037  -6.920   0.084  -0.578   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.256   6.328   1.793  10.376
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.168
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.314   1.673  10.222
   11        2.231   6.302   1.673  10.206
   12        2.230   6.321   1.627  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.619  10.167
   18        2.235   6.337   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.326   1.631  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.647  10.207
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.214
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.673  10.222
   34        2.230   6.319   1.618  10.167
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.576   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.566   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.124
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.832 476.297  57.818 725.946



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.001
 
    CHARGE:  cpu time    0.1205: real time    0.1205
    FORLOC:  cpu time    0.0337: real time    0.0337
    FORHF :  cpu time  115.3239: real time  118.9970
    FORNL :  cpu time    0.8101: real time    0.8685
    STRESS:  cpu time    2.4677: real time    2.6150
    FORCOR:  cpu time    0.3446: real time    0.3477
    FORHAR:  cpu time    0.0459: real time    0.0466
    MIXING:  cpu time    0.0019: real time    0.0019
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.15628-21478.77595-14968.16161   210.83766   311.83157   306.14315
  Hartree  7278.07796  7280.27244 11519.19207    88.74923   193.79180   190.92150
  E(xc)   -3311.05009 -3311.05642 -3309.94291     0.37568     0.22962     0.22180
  Local     -82.11649   -84.31543-10780.40477  -276.20631  -497.53987  -489.24868
  n-local -1039.54993 -1039.39149 -1036.43323    -2.47742    -2.44432    -2.50251
  augment  2306.33861  2306.28602  2302.14453    -1.31490     0.27986     0.30501
  Kinetic 15836.42151 15836.26733 15789.68079   -19.28671    -4.05763    -3.68462
  Fock    -2681.57226 -2681.40111 -2681.33763    -0.66743    -1.03778    -1.04659
  -------------------------------------------------------------------------------------
  Total      -2.36375    -2.87138     3.98046     0.00981     1.05325     1.10907
  in kB      -3.08443    -3.74683     5.19405     0.01280     1.37437     1.44721
  external pressure =       -0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.884E+02 -.404E+01   0.116E+02 -.892E+02 0.433E+01   0.834E-01 -.268E+01 -.541E+00   0.253E-02 0.305E-02 -.171E-02
   0.154E+02 -.192E+03 0.160E+02   -.156E+02 0.190E+03 -.175E+02   -.502E-01 -.206E+01 -.159E+01   -.879E-02 0.742E-02 0.761E-02
   0.191E+03 -.152E+02 -.178E+02   -.189E+03 0.153E+02 0.194E+02   0.204E+01 0.453E-01 0.155E+01   -.591E-02 -.503E-02 0.231E-02
   0.311E+02 0.533E+02 0.191E+01   -.312E+02 -.533E+02 -.189E+01   0.589E-01 -.789E-02 0.105E+00   -.889E-02 -.352E-02 -.319E-02
   0.444E+02 -.445E+02 0.367E+00   -.441E+02 0.443E+02 -.391E+00   0.326E+00 -.281E+00 0.360E-01   0.423E-02 -.125E-02 0.132E-02
   -.894E+02 0.102E+02 0.191E+01   0.902E+02 -.102E+02 -.233E+01   0.260E+01 -.476E-01 0.488E+00   -.770E-02 0.636E-02 0.386E-04
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 -----------------------------------------------------------------------------------------------
   0.274E+02 -.275E+02 -.482E+00   0.124E-12 -.245E-12 0.153E-11   -.108E+02 0.110E+02 0.835E-01   -.691E-02 0.823E-02 0.641E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02252      5.49258      2.37742         0.003275     -0.011036     -0.001424
      0.01358      9.19727      2.42602        -0.008429      0.006251      0.016370
      4.03689      1.89570      2.34679        -0.018975     -0.009303     -0.002644
      3.79145      5.65530      2.39343         0.003137      0.000207      0.000670
      3.79959      9.43277      2.39001         0.002008      0.000483     -0.004277
      7.73393      1.89244      2.39618        -0.002938      0.002829     -0.005316
      7.58533      5.64966      2.39137        -0.006642     -0.006234      0.001250
      7.57844      9.44525      2.38587        -0.001599     -0.004351      0.011679
     11.27871      0.04104      9.31479        -0.004252      0.006343      0.009487
     11.29876      3.59806      0.06769         0.000009     -0.009429      0.003293
     -0.01384      7.46448     -0.01318        -0.009128     -0.007500     -0.002562
      3.77724     -0.00142     -0.00734         0.007269      0.006879      0.007733
      3.76910      3.77621      9.56068        -0.003752     -0.009093      0.009913
      3.78435      7.55036      0.00378         0.012944      0.005037      0.007284
      7.53227      0.00609      0.00210         0.002023      0.002416     -0.009156
      7.56160      3.77153     -0.01009         0.014512      0.001831      0.007348
      7.55088      7.55099      0.01033        -0.001277     -0.010498      0.006467
      1.95895     11.26594      7.17762         0.012376      0.010923     -0.013851
      1.83572      3.87811      7.25366        -0.016788     -0.006136      0.001548
      1.89863      7.56500      7.21063        -0.000951     -0.014749     -0.007260
      5.66061      0.00926      7.14199         0.000022      0.001136      0.002661
      5.64891      3.80073      7.19096         0.009017     -0.012057     -0.016982
      5.67674      7.55397      7.17946         0.000314      0.011863      0.004445
      9.34591      0.06344      7.10353        -0.007196     -0.001802     -0.008669
      9.43820      3.77985      7.17776         0.015224      0.016141      0.000445
      9.42921      7.56928      7.16593        -0.018921      0.001348      0.003282
      1.86935      1.94589      5.03877         0.000285     -0.013440      0.003338
      1.90731      5.69087      4.77614         0.001216      0.010378     -0.004830
      1.90726      9.44659      4.78398        -0.005600      0.001943     -0.008123
      5.77592      1.91877      4.79149        -0.023147      0.008414     -0.002769
      5.68351      5.67367      4.76940         0.014686      0.000550     -0.016428
      5.67813      9.43740      4.77239        -0.000664     -0.005727      0.003093
      9.63616      1.92638      4.70516         0.022659      0.012179     -0.002700
      9.46894      5.66223      4.78622        -0.012923     -0.003843      0.005321
      9.45447      9.45849      4.79871         0.003794      0.001339     -0.009906
     11.28934      1.79740      0.10288        -0.000795      0.002517      0.001705
     -0.00883      5.70751      0.35892        -0.001605     -0.002318     -0.005175
     -0.00838      9.65385      0.64321        -0.001693      0.007220     -0.004580
      3.79235      1.88874      0.36757         0.000089      0.000509     -0.008934
      3.78814      5.67303      0.41718        -0.005387     -0.003923     -0.004803
      3.82202      9.44207      0.41727        -0.007952     -0.001712     -0.004083
      7.59862      1.89034      0.40470        -0.001315     -0.000566     -0.004837
      7.56421      5.67379      0.41108         0.000386     -0.009396     -0.001718
      7.52941      9.44222      0.41107         0.001600      0.005332      0.002097
      0.51369      0.53754      2.30407         0.018083      0.009942      0.009631
      0.06427      3.78470      1.90402         0.003143      0.008968     -0.003890
      0.01536      7.49603      2.00126         0.002070     -0.006203     -0.004988
      3.74625      0.02153      1.96480         0.000991      0.000355      0.002263
      3.73408      3.75914      1.97671         0.000069      0.007961     -0.006002
      3.76378      7.55887      1.98831        -0.001695     -0.000495      0.002441
      7.56582      0.00367      1.96323         0.000454     -0.007393     -0.003146
      7.58232      3.78000      1.97928         0.001840     -0.004284     -0.001636
      7.58115      7.56012      1.98842        -0.001696      0.005921      0.002130
      0.11549      1.93415      4.66000        -0.011940      0.004019      0.005931
      0.02192      5.62641      4.37428         0.010830      0.001388     -0.003058
      0.02046      9.43225      4.41005        -0.006970      0.002074     -0.003537
      3.56592      1.91446      4.12332        -0.009973      0.000814      0.006682
      3.79053      5.69707      4.36704        -0.002843      0.001402      0.005887
      3.78796      9.40510      4.36058         0.003834      0.000927     -0.000287
      7.52702      1.91685      4.42456         0.021950      0.001363     -0.001440
      7.55932      5.65971      4.36722        -0.003403      0.003001      0.003912
      7.55818      9.44021      4.36085        -0.001360     -0.000030      0.004457
      1.36073      1.37932      2.45159        -0.011840     -0.017363      0.003455
      1.90882      5.66094      2.81446        -0.012818     -0.004730      0.002681
      1.88684      9.48591      2.81168        -0.007126     -0.003739     -0.005135
      5.73668      1.89202      2.78124         0.030750     -0.001426      0.002903
      5.67248      5.65378      2.78993        -0.005784     -0.006892      0.004612
      5.67195      9.46580      2.78984        -0.003991     -0.000346     -0.000935
      9.44195      1.84323      2.87098         0.004351     -0.000938      0.007219
      9.45345      5.64473      2.79903         0.011258     -0.000089      0.000460
      9.47105      9.50384      2.80013         0.013918     -0.003557     -0.000192
      1.95111     -0.00674      5.22900         0.000439      0.011833      0.000885
      1.95366      3.83166      5.26616         0.007949      0.006774     -0.000911
      1.89424      7.55894      5.21259         0.000653     -0.008595     -0.002079
      5.60705      0.01808      5.16989        -0.000231     -0.006966      0.002164
      5.60261      3.78436      5.18201        -0.000382      0.011922      0.004798
      5.67390      7.55583      5.19203        -0.001639      0.006664      0.002526
      9.44118      0.02384      5.16564        -0.000032      0.005316      0.002031
      9.43957      3.78926      5.19430        -0.003287     -0.008723     -0.004534
      9.45282      7.55604      5.18321         0.001934      0.000179      0.000900
      1.95196      1.90261      6.86831         0.001760     -0.000648     -0.009041
      1.88226      5.70832      6.81231        -0.000670      0.006582      0.000561
      1.92366      9.42646      6.78117        -0.004533     -0.000221      0.008107
      5.64575      1.90539      6.74478         0.001977     -0.000190      0.010247
      5.68624      5.67204      6.75789        -0.006975     -0.009138      0.008892
      5.68298      9.44072      6.74935        -0.003274      0.004552      0.000457
      9.43136      1.90295      6.79718        -0.001554     -0.012056      0.001971
      9.44143      5.68233      6.76259         0.002136      0.010454     -0.003497
      9.40312      9.44328      6.73956        -0.000196      0.007267      0.003202
      1.91022     -0.04185      9.12808        -0.011143     -0.004102      0.004737
      1.88077      3.79156      9.19045         0.001628     -0.001208      0.002721
      1.88879      7.62357      9.18554        -0.006430     -0.001574     -0.000738
      5.66708      0.01804      9.14321        -0.000076     -0.003224     -0.002477
      5.66884      3.77911      9.17324         0.000156      0.001578      0.002491
      5.67088      7.55893      9.16431         0.002535     -0.004531      0.002097
      9.39289     11.27733      9.09116         0.012109     -0.005814     -0.004517
      9.43536      3.79455      9.16163         0.000045     -0.001267      0.002994
      9.44238      7.62644      9.17423         0.004506     -0.001177      0.002131
      0.00165     11.27196      7.48822        -0.008373      0.001357     -0.001181
      0.00023      3.79731      7.55712         0.009181     -0.001244      0.001847
      0.00104      7.57918      7.61218         0.002293      0.005445     -0.004111
      3.79844     11.30066      7.57496         0.009826      0.003016     -0.009334
      3.78228      3.82352      7.61725         0.006359      0.001659     -0.005039
      3.78716      7.54302      7.60652        -0.019407      0.004526     -0.006314
      7.51692      0.02220      7.54333         0.005371      0.006922     -0.006518
      7.54215      3.78402      7.59465        -0.010743      0.004380     -0.000342
      7.55594      7.54266      7.59835         0.001069     -0.001350      0.006052
 -----------------------------------------------------------------------------------
    total drift:                               -0.013084     -0.098513     -0.115528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28425864 eV

  energy  without entropy=    -1176.28425864  energy(sigma->0) =    -1176.28425864
 
 d Force = 0.3369398E-04[-0.372E-04, 0.105E-03]  d Energy = 0.5244918E-05 0.284E-04
 d Force =-0.6773141E+00[-0.678E+00,-0.676E+00]  d Ewald  =-0.6773170E+00 0.296E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7916: real time    2.8123


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0382: real time    0.0546
    FEWALD:  cpu time    0.0062: real time    0.0067

 real space projection operators:
  total allocation   :      26259.25 KBytes
  max/ min on nodes  :       2201.45       2179.41

    ORTHCH:  cpu time    0.3420: real time    0.3577
     LOOP+:  cpu time  366.9782: real time  375.4261


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3191: real time    0.3220
    SETDIJ:  cpu time    2.3552: real time    2.4500
     EDDAV:  cpu time   58.2734: real time   60.0027
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1242
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.0740: real time   62.9014

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1029134E-03  (-0.4954574E-03)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9814500 magnetization       0.0001443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75128689
  -Hartree energ DENC   =    -26077.36838000
  -exchange      EXHF   =      2658.01344314
  -V(xc)+E(xc)   XCENC  =      3214.40904739
  PAW double counting   =    104463.18902753  -103502.80400915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78912489
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28415998 eV

  energy without entropy =    -1176.28415998  energy(sigma->0) =    -1176.28415998
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3203: real time    0.3222
    SETDIJ:  cpu time    2.4284: real time    2.4383
     EDDAV:  cpu time   58.9037: real time   67.0839
       DOS:  cpu time    0.0009: real time    0.0008
    CHARGE:  cpu time    0.1248: real time    0.1248
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   61.7802: real time   69.9722

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1048642E-03  (-0.5589637E-04)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9815301 magnetization       0.0001448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75128689
  -Hartree energ DENC   =    -26077.36660375
  -exchange      EXHF   =      2658.01124819
  -V(xc)+E(xc)   XCENC  =      3214.40864000
  PAW double counting   =    104463.17429850  -103502.78702942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79065437
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28426485 eV

  energy without entropy =    -1176.28426485  energy(sigma->0) =    -1176.28426485
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3197: real time    0.3227
    SETDIJ:  cpu time    2.4168: real time    2.4408
     EDDAV:  cpu time   56.7064: real time   58.0216
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.4438: real time   60.7859

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.8799892E-05  (-0.4883918E-05)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9815301 magnetization       0.0001448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.75128689
  -Hartree energ DENC   =    -26077.35848044
  -exchange      EXHF   =      2658.01127285
  -V(xc)+E(xc)   XCENC  =      3214.40842054
  PAW double counting   =    104463.10471786  -103502.71668063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79935982
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28427365 eV

  energy without entropy =    -1176.28427365  energy(sigma->0) =    -1176.28427365
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0916       2 -72.0756       3 -72.0700       4 -72.4798       5 -72.5155
       6 -72.0974       7 -72.4302       8 -72.4807       9 -72.0335      10 -72.0501
      11 -72.4216      12 -72.4924      13 -72.4319      14 -72.4970      15 -72.4556
      16 -72.4069      17 -72.4519      18 -72.4656      19 -72.3569      20 -72.4729
      21 -72.4722      22 -72.4698      23 -72.5161      24 -72.3674      25 -72.3720
      26 -72.4679      27 -72.0208      28 -72.4554      29 -72.4920      30 -72.4043
      31 -72.4525      32 -72.4992      33 -72.0520      34 -72.4017      35 -72.4294
      36 -63.8593      37 -64.1036      38 -64.1419      39 -64.1385      40 -64.1663
      41 -64.1772      42 -64.0814      43 -64.1026      44 -64.1138      45 -68.9136
      46 -63.8941      47 -64.6616      48 -64.1974      49 -64.1483      50 -64.1734
      51 -64.1368      52 -64.0918      53 -64.1167      54 -63.8636      55 -64.0839
      56 -64.1382      57 -64.1339      58 -64.1177      59 -64.1839      60 -64.1235
      61 -64.0997      62 -64.1635      63 -68.9141      64 -64.1314      65 -64.1951
      66 -64.6743      67 -64.1196      68 -64.1782      69 -63.8972      70 -64.0935
      71 -64.1483      72 -64.1982      73 -64.1482      74 -64.1355      75 -64.1741
      76 -64.1427      77 -64.1522      78 -64.1173      79 -64.0240      80 -64.0770
      81 -64.4195      82 -64.2427      83 -64.3227      84 -64.1978      85 -64.1712
      86 -64.1862      87 -63.9781      88 -64.0555      89 -64.0960      90 -64.2004
      91 -64.1131      92 -64.1801      93 -64.1261      94 -64.0912      95 -64.1485
      96 -64.1544      97 -64.0226      98 -64.1385      99 -64.4341     100 -63.9778
     101 -64.2007     102 -64.3193     103 -64.0970     104 -64.1835     105 -64.2491
     106 -64.0624     107 -64.1661
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3967680175

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4888      1.00000
      2     -58.4783      1.00000
      3     -58.4657      1.00000
      4     -58.4653      1.00000
      5     -58.4593      1.00000
      6     -58.4560      1.00000
      7     -58.4446      1.00000
      8     -58.4438      1.00000
      9     -58.4429      1.00000
     10     -58.4392      1.00000
     11     -58.4363      1.00000
     12     -58.4328      1.00000
     13     -58.4313      1.00000
     14     -58.4144      1.00000
     15     -58.4143      1.00000
     16     -58.4120      1.00000
     17     -58.4093      1.00000
     18     -58.4006      1.00000
     19     -58.3949      1.00000
     20     -58.3924      1.00000
     21     -58.3899      1.00000
     22     -58.3879      1.00000
     23     -58.3657      1.00000
     24     -58.3611      1.00000
     25     -58.3431      1.00000
     26     -58.3336      1.00000
     27     -58.3256      1.00000
     28     -58.1258      1.00000
     29     -58.1203      1.00000
     30     -58.0963      1.00000
     31     -58.0919      1.00000
     32     -58.0710      1.00000
     33     -58.0600      1.00000
     34     -58.0355      1.00000
     35     -58.0311      1.00000
     36     -33.3125      1.00000
     37     -33.2897      1.00000
     38     -33.2785      1.00000
     39     -33.2603      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2334      1.00000
     43     -33.2297      1.00000
     44     -33.2098      1.00000
     45     -33.2085      1.00000
     46     -33.2049      1.00000
     47     -33.2032      1.00000
     48     -33.1992      1.00000
     49     -33.1920      1.00000
     50     -33.1844      1.00000
     51     -33.1703      1.00000
     52     -33.1644      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1399      1.00000
     56     -33.1335      1.00000
     57     -33.1220      1.00000
     58     -33.1177      1.00000
     59     -33.1152      1.00000
     60     -33.1128      1.00000
     61     -33.1083      1.00000
     62     -33.0982      1.00000
     63     -33.0920      1.00000
     64     -33.0899      1.00000
     65     -33.0857      1.00000
     66     -33.0825      1.00000
     67     -33.0716      1.00000
     68     -33.0695      1.00000
     69     -33.0690      1.00000
     70     -33.0643      1.00000
     71     -33.0632      1.00000
     72     -33.0523      1.00000
     73     -33.0505      1.00000
     74     -33.0487      1.00000
     75     -33.0446      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0330      1.00000
     79     -33.0298      1.00000
     80     -33.0268      1.00000
     81     -33.0229      1.00000
     82     -33.0221      1.00000
     83     -33.0137      1.00000
     84     -33.0116      1.00000
     85     -33.0076      1.00000
     86     -32.9994      1.00000
     87     -32.9971      1.00000
     88     -32.9927      1.00000
     89     -32.9912      1.00000
     90     -32.9866      1.00000
     91     -32.9783      1.00000
     92     -32.9705      1.00000
     93     -32.9664      1.00000
     94     -32.9600      1.00000
     95     -32.9568      1.00000
     96     -32.9483      1.00000
     97     -32.9475      1.00000
     98     -32.9429      1.00000
     99     -32.9412      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9223      1.00000
    103     -32.9179      1.00000
    104     -32.9147      1.00000
    105     -32.9125      1.00000
    106     -32.9046      1.00000
    107     -32.9023      1.00000
    108     -32.8994      1.00000
    109     -32.8883      1.00000
    110     -32.8867      1.00000
    111     -32.8838      1.00000
    112     -32.8805      1.00000
    113     -32.8775      1.00000
    114     -32.8690      1.00000
    115     -32.8642      1.00000
    116     -32.8583      1.00000
    117     -32.8565      1.00000
    118     -32.8492      1.00000
    119     -32.8435      1.00000
    120     -32.8165      1.00000
    121     -32.7926      1.00000
    122     -32.7714      1.00000
    123     -32.7683      1.00000
    124     -32.7655      1.00000
    125     -32.7161      1.00000
    126     -32.7146      1.00000
    127     -32.6994      1.00000
    128     -32.6939      1.00000
    129     -32.6929      1.00000
    130     -32.6810      1.00000
    131     -32.6772      1.00000
    132     -32.6752      1.00000
    133     -32.6718      1.00000
    134     -32.6631      1.00000
    135     -32.6391      1.00000
    136     -32.6323      1.00000
    137     -32.6175      1.00000
    138     -32.6035      1.00000
    139     -32.5726      1.00000
    140     -32.5649      1.00000
    141     -26.5692      1.00000
    142     -17.1678      1.00000
    143     -16.8095      1.00000
    144     -16.7993      1.00000
    145     -16.7682      1.00000
    146     -16.7018      1.00000
    147     -16.5827      1.00000
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    149     -16.5223      1.00000
    150     -16.4998      1.00000
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    153     -16.2791      1.00000
    154     -16.2369      1.00000
    155     -16.2197      1.00000
    156     -16.1224      1.00000
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    158     -16.0511      1.00000
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    560      10.0131      0.00000
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    565      10.1617      0.00000
    566      10.1969      0.00000
    567      10.2144      0.00000
    568      10.2280      0.00000
 Fermi energy:         2.3967680175

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4888      1.00000
      2     -58.4783      1.00000
      3     -58.4658      1.00000
      4     -58.4652      1.00000
      5     -58.4593      1.00000
      6     -58.4560      1.00000
      7     -58.4446      1.00000
      8     -58.4438      1.00000
      9     -58.4429      1.00000
     10     -58.4393      1.00000
     11     -58.4363      1.00000
     12     -58.4328      1.00000
     13     -58.4314      1.00000
     14     -58.4144      1.00000
     15     -58.4143      1.00000
     16     -58.4120      1.00000
     17     -58.4093      1.00000
     18     -58.4011      1.00000
     19     -58.3949      1.00000
     20     -58.3924      1.00000
     21     -58.3899      1.00000
     22     -58.3874      1.00000
     23     -58.3657      1.00000
     24     -58.3611      1.00000
     25     -58.3430      1.00000
     26     -58.3337      1.00000
     27     -58.3256      1.00000
     28     -58.1250      1.00000
     29     -58.1211      1.00000
     30     -58.0977      1.00000
     31     -58.0904      1.00000
     32     -58.0723      1.00000
     33     -58.0587      1.00000
     34     -58.0334      1.00000
     35     -58.0332      1.00000
     36     -33.3125      1.00000
     37     -33.2897      1.00000
     38     -33.2785      1.00000
     39     -33.2603      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2334      1.00000
     43     -33.2297      1.00000
     44     -33.2098      1.00000
     45     -33.2085      1.00000
     46     -33.2050      1.00000
     47     -33.2032      1.00000
     48     -33.1992      1.00000
     49     -33.1920      1.00000
     50     -33.1844      1.00000
     51     -33.1703      1.00000
     52     -33.1644      1.00000
     53     -33.1603      1.00000
     54     -33.1499      1.00000
     55     -33.1399      1.00000
     56     -33.1335      1.00000
     57     -33.1220      1.00000
     58     -33.1177      1.00000
     59     -33.1152      1.00000
     60     -33.1128      1.00000
     61     -33.1083      1.00000
     62     -33.0982      1.00000
     63     -33.0920      1.00000
     64     -33.0899      1.00000
     65     -33.0857      1.00000
     66     -33.0825      1.00000
     67     -33.0717      1.00000
     68     -33.0695      1.00000
     69     -33.0690      1.00000
     70     -33.0643      1.00000
     71     -33.0632      1.00000
     72     -33.0522      1.00000
     73     -33.0506      1.00000
     74     -33.0487      1.00000
     75     -33.0445      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0329      1.00000
     79     -33.0298      1.00000
     80     -33.0268      1.00000
     81     -33.0229      1.00000
     82     -33.0221      1.00000
     83     -33.0137      1.00000
     84     -33.0115      1.00000
     85     -33.0077      1.00000
     86     -32.9994      1.00000
     87     -32.9970      1.00000
     88     -32.9927      1.00000
     89     -32.9912      1.00000
     90     -32.9865      1.00000
     91     -32.9783      1.00000
     92     -32.9705      1.00000
     93     -32.9664      1.00000
     94     -32.9600      1.00000
     95     -32.9568      1.00000
     96     -32.9483      1.00000
     97     -32.9475      1.00000
     98     -32.9429      1.00000
     99     -32.9412      1.00000
    100     -32.9353      1.00000
    101     -32.9299      1.00000
    102     -32.9223      1.00000
    103     -32.9179      1.00000
    104     -32.9146      1.00000
    105     -32.9125      1.00000
    106     -32.9045      1.00000
    107     -32.9024      1.00000
    108     -32.8994      1.00000
    109     -32.8882      1.00000
    110     -32.8866      1.00000
    111     -32.8838      1.00000
    112     -32.8807      1.00000
    113     -32.8775      1.00000
    114     -32.8692      1.00000
    115     -32.8640      1.00000
    116     -32.8583      1.00000
    117     -32.8565      1.00000
    118     -32.8492      1.00000
    119     -32.8435      1.00000
    120     -32.8165      1.00000
    121     -32.7932      1.00000
    122     -32.7714      1.00000
    123     -32.7683      1.00000
    124     -32.7649      1.00000
    125     -32.7162      1.00000
    126     -32.7145      1.00000
    127     -32.7000      1.00000
    128     -32.6938      1.00000
    129     -32.6926      1.00000
    130     -32.6809      1.00000
    131     -32.6773      1.00000
    132     -32.6750      1.00000
    133     -32.6719      1.00000
    134     -32.6630      1.00000
    135     -32.6392      1.00000
    136     -32.6321      1.00000
    137     -32.6173      1.00000
    138     -32.6037      1.00000
    139     -32.5719      1.00000
    140     -32.5655      1.00000
    141     -26.5687      1.00000
    142     -17.1678      1.00000
    143     -16.8095      1.00000
    144     -16.7993      1.00000
    145     -16.7683      1.00000
    146     -16.7018      1.00000
    147     -16.5826      1.00000
    148     -16.5726      1.00000
    149     -16.5223      1.00000
    150     -16.4998      1.00000
    151     -16.4678      1.00000
    152     -16.4279      1.00000
    153     -16.2791      1.00000
    154     -16.2370      1.00000
    155     -16.2197      1.00000
    156     -16.1224      1.00000
    157     -16.0992      1.00000
    158     -16.0511      1.00000
    159     -15.9803      1.00000
    160     -15.9697      1.00000
    161     -15.9613      1.00000
    162     -15.9537      1.00000
    163     -15.9516      1.00000
    164     -15.9446      1.00000
    165     -15.9087      1.00000
    166     -15.9066      1.00000
    167     -15.8974      1.00000
    168     -15.8824      1.00000
    169     -15.8723      1.00000
    170     -15.8650      1.00000
    171     -15.8560      1.00000
    172     -15.8469      1.00000
    173     -15.8407      1.00000
    174     -15.8298      1.00000
    175     -15.8107      1.00000
    176     -15.8060      1.00000
    177     -15.7808      1.00000
    178     -15.7524      1.00000
    179     -15.6986      1.00000
    180     -15.6673      1.00000
    181     -15.6602      1.00000
    182     -15.6472      1.00000
    183     -15.6401      1.00000
    184     -15.6324      1.00000
    185     -15.6284      1.00000
    186     -15.6059      1.00000
    187     -15.5781      1.00000
    188     -15.5614      1.00000
    189     -15.5538      1.00000
    190     -15.5427      1.00000
    191     -15.5299      1.00000
    192     -15.5261      1.00000
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    194     -15.4983      1.00000
    195     -15.4834      1.00000
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    198     -15.4585      1.00000
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    200     -15.4384      1.00000
    201     -15.4287      1.00000
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    207     -15.3022      1.00000
    208     -15.1697      1.00000
    209     -15.1052      1.00000
    210     -15.0722      1.00000
    211     -15.0430      1.00000
    212     -13.2839      1.00000
    213      -6.4685      1.00000
    214      -6.0980      1.00000
    215      -4.2925      1.00000
    216      -3.0500      1.00000
    217      -3.0162      1.00000
    218      -3.0147      1.00000
    219      -2.9848      1.00000
    220      -2.9774      1.00000
    221      -2.9678      1.00000
    222      -2.9657      1.00000
    223      -2.9563      1.00000
    224      -2.9231      1.00000
    225      -2.9027      1.00000
    226      -2.9004      1.00000
    227      -2.8870      1.00000
    228      -2.8481      1.00000
    229      -2.8462      1.00000
    230      -2.8416      1.00000
    231      -2.8025      1.00000
    232      -2.7696      1.00000
    233      -2.7472      1.00000
    234      -2.7317      1.00000
    235      -2.6414      1.00000
    236      -2.5125      1.00000
    237      -2.5022      1.00000
    238      -2.4308      1.00000
    239      -2.3740      1.00000
    240      -2.3704      1.00000
    241      -2.3247      1.00000
    242      -2.3189      1.00000
    243      -2.2628      1.00000
    244      -2.1703      1.00000
    245      -2.1489      1.00000
    246      -2.1332      1.00000
    247      -2.0928      1.00000
    248      -1.9848      1.00000
    249      -1.9798      1.00000
    250      -1.9788      1.00000
    251      -1.9328      1.00000
    252      -1.9294      1.00000
    253      -1.9208      1.00000
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    255      -1.9070      1.00000
    256      -1.9032      1.00000
    257      -1.8874      1.00000
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    260      -1.8566      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7812      1.00000
    264      -1.7792      1.00000
    265      -1.7610      1.00000
    266      -1.7431      1.00000
    267      -1.7191      1.00000
    268      -1.7107      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6516      1.00000
    272      -1.6409      1.00000
    273      -1.6402      1.00000
    274      -1.6079      1.00000
    275      -1.5947      1.00000
    276      -1.5750      1.00000
    277      -1.5639      1.00000
    278      -1.4597      1.00000
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    280      -1.4235      1.00000
    281      -1.4127      1.00000
    282      -1.3607      1.00000
    283      -1.3541      1.00000
    284      -1.3193      1.00000
    285      -1.2959      1.00000
    286      -1.2916      1.00000
    287      -1.2611      1.00000
    288      -1.2562      1.00000
    289      -1.2306      1.00000
    290      -1.2234      1.00000
    291      -1.2162      1.00000
    292      -1.2099      1.00000
    293      -1.1824      1.00000
    294      -1.1743      1.00000
    295      -1.1551      1.00000
    296      -1.1468      1.00000
    297      -1.1272      1.00000
    298      -1.1253      1.00000
    299      -1.1086      1.00000
    300      -1.1001      1.00000
    301      -1.0819      1.00000
    302      -1.0778      1.00000
    303      -1.0628      1.00000
    304      -1.0537      1.00000
    305      -1.0377      1.00000
    306      -1.0206      1.00000
    307      -1.0200      1.00000
    308      -0.9944      1.00000
    309      -0.9736      1.00000
    310      -0.9557      1.00000
    311      -0.9521      1.00000
    312      -0.9491      1.00000
    313      -0.9479      1.00000
    314      -0.9123      1.00000
    315      -0.9072      1.00000
    316      -0.8992      1.00000
    317      -0.8393      1.00000
    318      -0.8178      1.00000
    319      -0.7976      1.00000
    320      -0.7549      1.00000
    321      -0.7130      1.00000
    322      -0.7098      1.00000
    323      -0.6317      1.00000
    324      -0.5980      1.00000
    325      -0.5480      1.00000
    326      -0.5290      1.00000
    327      -0.4903      1.00000
    328      -0.3462      1.00000
    329      -0.2860      1.00000
    330      -0.2359      1.00000
    331      -0.2196      1.00000
    332      -0.2014      1.00000
    333      -0.1673      1.00000
    334      -0.1359      1.00000
    335      -0.1252      1.00000
    336      -0.1034      1.00000
    337      -0.1010      1.00000
    338      -0.0849      1.00000
    339      -0.0670      1.00000
    340      -0.0470      1.00000
    341      -0.0411      1.00000
    342      -0.0335      1.00000
    343      -0.0271      1.00000
    344      -0.0157      1.00000
    345       0.0600      1.00000
    346       0.0716      1.00000
    347       0.1159      1.00000
    348       0.1426      1.00000
    349       0.1701      1.00000
    350       0.2876      1.00000
    351       0.3353      1.00000
    352       0.3539      1.00000
    353       0.3795      1.00000
    354       0.4027      1.00000
    355       0.4132      1.00000
    356       0.4447      1.00000
    357       0.4615      1.00000
    358       0.4904      1.00000
    359       0.4920      1.00000
    360       0.5381      1.00000
    361       0.5500      1.00000
    362       0.5598      1.00000
    363       0.5927      1.00000
    364       0.6285      1.00000
    365       0.6488      1.00000
    366       0.6674      1.00000
    367       0.6885      1.00000
    368       0.7171      1.00000
    369       0.7242      1.00000
    370       0.7487      1.00000
    371       0.7808      1.00000
    372       0.8003      1.00000
    373       0.8278      1.00000
    374       0.8453      1.00000
    375       0.9291      1.00000
    376       0.9352      1.00000
    377       0.9900      1.00000
    378       1.0338      1.00000
    379       1.0659      1.00000
    380       1.0764      1.00000
    381       1.0869      1.00000
    382       1.1337      1.00000
    383       1.1612      1.00000
    384       1.1834      1.00000
    385       1.1934      1.00000
    386       1.2209      1.00000
    387       1.2452      1.00000
    388       1.2645      1.00000
    389       1.2978      1.00000
    390       1.2987      1.00000
    391       1.3128      1.00000
    392       1.3239      1.00000
    393       1.3644      1.00000
    394       1.3702      1.00000
    395       1.3721      1.00000
    396       1.3920      1.00000
    397       1.3946      1.00000
    398       1.4005      1.00000
    399       1.4158      1.00000
    400       1.4233      1.00000
    401       1.4391      1.00000
    402       1.4449      1.00000
    403       1.4512      1.00000
    404       1.4856      1.00000
    405       1.5099      1.00000
    406       1.5461      1.00000
    407       1.5624      1.00000
    408       1.5912      1.00000
    409       1.6228      1.00000
    410       1.6485      1.00000
    411       1.6633      1.00000
    412       1.6780      1.00000
    413       1.7785      1.00000
    414       1.8628      1.00000
    415       1.9051      1.00000
    416       1.9422      1.00000
    417       1.9607      1.00000
    418       1.9760      1.00000
    419       1.9843      1.00000
    420       1.9894      1.00000
    421       2.0076      1.00000
    422       2.0260      1.00000
    423       2.0852      1.00000
    424       2.1322      1.00000
    425       2.1392      1.00000
    426       2.1576      1.00000
    427       5.0362      0.00000
    428       6.0193      0.00000
    429       6.3598      0.00000
    430       6.4577      0.00000
    431       6.7509      0.00000
    432       6.8930      0.00000
    433       6.9078      0.00000
    434       6.9265      0.00000
    435       6.9503      0.00000
    436       6.9595      0.00000
    437       6.9657      0.00000
    438       6.9770      0.00000
    439       6.9918      0.00000
    440       7.0569      0.00000
    441       7.0900      0.00000
    442       7.0947      0.00000
    443       7.0998      0.00000
    444       7.1132      0.00000
    445       7.1153      0.00000
    446       7.1329      0.00000
    447       7.1380      0.00000
    448       7.1531      0.00000
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    461       7.3244      0.00000
    462       7.3518      0.00000
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    464       7.3885      0.00000
    465       7.3993      0.00000
    466       7.4257      0.00000
    467       7.4330      0.00000
    468       7.4421      0.00000
    469       7.4658      0.00000
    470       7.4705      0.00000
    471       7.4876      0.00000
    472       7.5087      0.00000
    473       7.5117      0.00000
    474       7.5395      0.00000
    475       7.5548      0.00000
    476       7.5610      0.00000
    477       7.5752      0.00000
    478       7.5959      0.00000
    479       7.6046      0.00000
    480       7.6104      0.00000
    481       7.6223      0.00000
    482       7.6276      0.00000
    483       7.6648      0.00000
    484       7.6750      0.00000
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    492       7.8795      0.00000
    493       7.8857      0.00000
    494       7.9111      0.00000
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    496       7.9529      0.00000
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    498       7.9675      0.00000
    499       7.9824      0.00000
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    511       8.3447      0.00000
    512       8.3793      0.00000
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    520       8.5054      0.00000
    521       8.5758      0.00000
    522       8.5941      0.00000
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    525       8.6616      0.00000
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    527       8.8281      0.00000
    528       8.8455      0.00000
    529       8.8783      0.00000
    530       8.9007      0.00000
    531       8.9486      0.00000
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    533       9.0097      0.00000
    534       9.0254      0.00000
    535       9.0544      0.00000
    536       9.1117      0.00000
    537       9.1547      0.00000
    538       9.1922      0.00000
    539       9.1949      0.00000
    540       9.2219      0.00000
    541       9.2335      0.00000
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    546       9.4991      0.00000
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    555       9.9014      0.00000
    556       9.9196      0.00000
    557       9.9378      0.00000
    558       9.9638      0.00000
    559       9.9837      0.00000
    560      10.0127      0.00000
    561      10.0653      0.00000
    562      10.0679      0.00000
    563      10.0947      0.00000
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    565      10.1611      0.00000
    566      10.1968      0.00000
    567      10.2150      0.00000
    568      10.2281      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.838 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.047   0.516  -0.292   0.008  -0.315   0.030  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.003  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.289  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.057  -0.005   0.301  -0.006   0.019  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.161  -0.071   0.081   0.584   0.177  -1.886   0.042  -0.056
  0.038   0.516  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.295  -0.600  -0.051  -1.328   0.042  -2.672   0.374
 -0.015  -0.292   0.043   0.017  -0.002   0.213   0.057  -0.010   0.081  -0.600   8.544   0.055   0.524  -0.057   0.370  -5.564
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.051   0.055   3.253   0.057  -0.372   0.031  -0.038
 -0.032  -0.315   0.093   0.062  -0.003   0.452   0.301  -0.015   0.177  -1.328   0.524   0.057  10.441  -0.121   0.864  -0.362
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.886   0.042  -0.057  -0.372  -0.121   1.131  -0.027   0.039
 -0.034  -0.322   0.071  -0.003  -0.002   0.289   0.019  -0.007   0.042  -2.672   0.370   0.031   0.864  -0.027   1.689  -0.243
  0.014   0.192  -0.036  -0.015   0.001  -0.132  -0.034   0.006  -0.056   0.374  -5.564  -0.038  -0.362   0.039  -0.243   3.667
  0.001  -0.006  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.066  -0.038   0.242  -0.019   0.027
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.010  -0.121   0.861  -0.364  -0.038  -6.920   0.084  -0.578   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.244
    2        2.255   6.326   1.792  10.373
    3        2.256   6.328   1.793  10.376
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.168
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.314   1.673  10.222
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.627  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.326   1.631  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.647  10.207
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.680  10.214
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.673  10.222
   34        2.230   6.319   1.618  10.167
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.124
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.818 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000  -0.000   0.000  -0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1177: real time    0.1177
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORHF :  cpu time  113.1738: real time  114.9631
    FORNL :  cpu time    0.8463: real time    0.8466
    STRESS:  cpu time    2.5606: real time    2.6055
    FORCOR:  cpu time    0.3838: real time    0.3880
    FORHAR:  cpu time    0.0527: real time    0.0531
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.01122-21478.57217-14968.68834   210.75779   311.87001   306.02483
  Hartree  7278.12896  7280.36499 11518.85281    88.71549   193.79821   190.85287
  E(xc)   -3311.04840 -3311.05459 -3309.94174     0.37560     0.22969     0.22175
  Local     -82.32787   -84.63235-10779.52117  -276.09894  -497.58892  -489.06195
  n-local -1039.53467 -1039.39039 -1036.40879    -2.48493    -2.44790    -2.50360
  augment  2306.33841  2306.28590  2302.14205    -1.31501     0.28060     0.30465
  Kinetic 15836.40928 15836.24972 15789.65137   -19.28954    -4.05359    -3.68796
  Fock    -2681.57420 -2681.40091 -2681.33231    -0.66427    -1.03772    -1.04570
  -------------------------------------------------------------------------------------
  Total      -2.37649    -2.90657     3.99710    -0.00381     1.05039     1.10489
  in kB      -3.10106    -3.79276     5.21577    -0.00497     1.37064     1.44176
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.884E+02 -.403E+01   0.116E+02 -.892E+02 0.432E+01   0.832E-01 -.267E+01 -.541E+00   -.305E-02 -.164E-02 0.395E-03
   0.154E+02 -.192E+03 0.161E+02   -.155E+02 0.190E+03 -.175E+02   -.527E-01 -.206E+01 -.159E+01   0.500E-02 -.339E-02 -.519E-02
   0.191E+03 -.152E+02 -.179E+02   -.189E+03 0.154E+02 0.194E+02   0.204E+01 0.442E-01 0.155E+01   0.487E-02 0.154E-02 -.110E-02
   0.311E+02 0.533E+02 0.190E+01   -.312E+02 -.533E+02 -.188E+01   0.595E-01 -.870E-02 0.105E+00   0.610E-02 0.208E-02 0.180E-02
   0.444E+02 -.446E+02 0.386E+00   -.442E+02 0.443E+02 -.407E+00   0.327E+00 -.283E+00 0.368E-01   -.225E-02 0.271E-02 -.877E-03
   -.894E+02 0.102E+02 0.189E+01   0.902E+02 -.101E+02 -.230E+01   0.259E+01 -.469E-01 0.487E+00   0.517E-02 -.571E-02 0.438E-03
   -.177E+02 0.160E+02 0.942E+00   0.180E+02 -.163E+02 -.926E+00   0.305E+00 -.298E+00 0.408E-01   0.472E-02 -.450E-02 -.229E-02
   -.527E+02 -.303E+02 -.130E+01   0.528E+02 0.304E+02 0.128E+01   0.463E-01 0.169E-01 -.543E-01   -.634E-03 -.153E-02 -.144E-02
   0.151E+02 0.105E+02 -.294E+03   -.156E+02 -.971E+01 0.292E+03   -.355E+00 0.154E+01 -.156E+01   0.465E-02 0.310E-02 -.997E-03
   -.131E+01 0.792E+02 -.148E+03   0.115E+01 -.812E+02 0.150E+03   -.624E-01 -.167E+01 0.118E+01   0.166E-01 0.591E-02 -.241E-02
   -.398E+00 -.105E+03 -.413E+02   0.134E+00 0.102E+03 0.403E+02   -.223E+00 -.232E+01 -.140E+00   -.577E-02 -.554E-02 -.120E-02
   0.455E+02 -.305E+02 -.448E+02   -.455E+02 0.305E+02 0.451E+02   -.154E+00 0.104E-01 0.141E+00   -.138E-02 -.158E-02 -.209E-02
   0.433E+02 0.295E+02 -.620E+02   -.435E+02 -.296E+02 0.617E+02   -.102E-01 -.156E+00 -.340E+00   0.224E-02 0.124E-02 0.338E-02
   0.235E+02 0.468E+01 -.182E+02   -.233E+02 -.468E+01 0.182E+02   0.159E-02 -.977E-01 -.249E-01   -.117E-01 -.302E-02 -.816E-03
   -.475E+02 -.211E+02 -.294E+02   0.474E+02 0.211E+02 0.299E+02   0.263E-02 -.784E-02 0.353E+00   0.427E-02 -.209E-02 -.356E-02
   -.206E+02 0.217E+02 -.324E+02   0.208E+02 -.218E+02 0.323E+02   0.149E+00 -.139E+00 -.118E+00   0.739E-02 -.498E-02 0.355E-02
   -.253E+02 0.135E+00 -.104E+02   0.253E+02 -.124E+00 0.104E+02   -.104E+00 -.107E+00 0.134E+00   -.877E-02 -.443E-02 0.556E-02
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 -----------------------------------------------------------------------------------------------
   0.274E+02 -.275E+02 -.486E+00   -.366E-12 0.995E-13 0.117E-11   -.108E+02 0.110E+02 0.749E-01   0.114E-01 -.586E-02 -.261E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02256      5.49257      2.37741         0.001975     -0.010300     -0.000739
      0.01355      9.19733      2.42606        -0.008311      0.004303      0.016676
      4.03680      1.89572      2.34681        -0.015090     -0.009122     -0.002360
      3.79135      5.65527      2.39340         0.005341      0.000768      0.001754
      3.79960      9.43275      2.39000         0.002066      0.001281     -0.003385
      7.73389      1.89253      2.39617        -0.001311      0.001239     -0.003750
      7.58528      5.64975      2.39137        -0.005047     -0.008697      0.000526
      7.57845      9.44524      2.38590        -0.002604     -0.003470      0.010837
     11.27866      0.04101      9.31482        -0.003246      0.006279      0.007505
     11.29855      3.59800      0.06772         0.000070     -0.009720      0.000882
     -0.01375      7.46457     -0.01316        -0.009247     -0.007095     -0.004701
      3.77725     -0.00139     -0.00731         0.006735      0.006201      0.007807
      3.76906      3.77619      9.56063        -0.002992     -0.007824      0.010169
      3.78452      7.55039      0.00379         0.009656      0.004163      0.006546
      7.53222      0.00613      0.00213         0.003621      0.002207     -0.008701
      7.56152      3.77161     -0.01015         0.014984      0.000222      0.009285
      7.55101      7.55103      0.01024        -0.002003     -0.010085      0.001084
      1.95898     11.26593      7.17764         0.010372      0.009974     -0.013820
      1.83563      3.87814      7.25368        -0.015978     -0.006251     -0.000525
      1.89869      7.56495      7.21073        -0.001877     -0.012864     -0.008970
      5.66053      0.00925      7.14204        -0.000028     -0.000443      0.000679
      5.64898      3.80069      7.19087         0.006503     -0.011193     -0.014223
      5.67683      7.55398      7.17938         0.001674      0.010284      0.005771
      9.34574      0.06333      7.10356        -0.003742      0.000102     -0.011862
      9.43828      3.77985      7.17774         0.012114      0.014614      0.000947
      9.42920      7.56927      7.16586        -0.018329      0.000951      0.002949
      1.86934      1.94585      5.03881         0.000400     -0.012133      0.002534
      1.90730      5.69095      4.77617         0.001346      0.008500     -0.000959
      1.90727      9.44654      4.78394        -0.005377      0.003090     -0.006493
      5.77579      1.91876      4.79148        -0.019772      0.008271     -0.004751
      5.68355      5.67365      4.76935         0.012738      0.001199     -0.015038
      5.67815      9.43738      4.77243         0.002046     -0.005554      0.001748
      9.63625      1.92641      4.70521         0.018306      0.009955     -0.004101
      9.46895      5.66217      4.78623        -0.012270     -0.002209      0.004268
      9.45447      9.45853      4.79866         0.003912      0.001092     -0.008114
     11.28938      1.79745      0.10275        -0.000702      0.002529      0.001291
     -0.00875      5.70763      0.35897        -0.001237     -0.002028     -0.004458
     -0.00842      9.65381      0.64314        -0.001890      0.006573     -0.004454
      3.79236      1.88875      0.36757         0.000130      0.000429     -0.008517
      3.78832      5.67305      0.41718        -0.004463     -0.003429     -0.004978
      3.82212      9.44211      0.41726        -0.007187     -0.001018     -0.004159
      7.59860      1.89040      0.40474        -0.001611     -0.000236     -0.004409
      7.56423      5.67377      0.41102         0.000445     -0.008166     -0.001814
      7.52945      9.44228      0.41109         0.002006      0.006554      0.002306
      0.51361      0.53752      2.30388         0.025891      0.017835      0.011270
      0.06424      3.78468      1.90400         0.002806      0.008697     -0.003844
      0.01531      7.49602      2.00139         0.001789     -0.003843     -0.003750
      3.74625      0.02160      1.96493         0.000970      0.000726      0.002391
      3.73406      3.75918      1.97672        -0.000144      0.007942     -0.005993
      3.76386      7.55893      1.98832        -0.001444     -0.000454      0.002393
      7.56576      0.00369      1.96325         0.000164     -0.006763     -0.002935
      7.58225      3.78007      1.97929         0.001253     -0.003280     -0.001432
      7.58119      7.56017      1.98838        -0.001536      0.006567      0.001774
      0.11545      1.93410      4.65991        -0.010725      0.003541      0.005547
      0.02197      5.62641      4.37434         0.010135      0.001478     -0.002673
      0.02044      9.43221      4.41002        -0.006779      0.001969     -0.003384
      3.56589      1.91439      4.12341        -0.009621      0.000429      0.007745
      3.79048      5.69698      4.36707        -0.002858      0.000998      0.005791
      3.78799      9.40507      4.36054         0.003602      0.000858     -0.000222
      7.52698      1.91680      4.42457         0.019245      0.001111     -0.001259
      7.55932      5.65961      4.36720        -0.003545      0.002317      0.004124
      7.55820      9.44020      4.36087        -0.000836      0.000152      0.004522
      1.36069      1.37946      2.45141        -0.019971     -0.025817      0.002768
      1.90875      5.66101      2.81446        -0.012765     -0.004099      0.002691
      1.88685      9.48595      2.81166        -0.007404     -0.003436     -0.004851
      5.73669      1.89205      2.78123         0.028361     -0.001178      0.002725
      5.67245      5.65389      2.78996        -0.006051     -0.006187      0.004481
      5.67196      9.46583      2.78987        -0.003256      0.000062     -0.000710
      9.44192      1.84321      2.87106         0.003181     -0.001076      0.007338
      9.45348      5.64470      2.79909         0.010979     -0.000135      0.000887
      9.47112      9.50394      2.80009         0.013630     -0.002432     -0.000368
      1.95104     -0.00678      5.22903         0.000003      0.010843      0.001309
      1.95354      3.83166      5.26613         0.006856      0.006364     -0.000753
      1.89427      7.55897      5.21258         0.000697     -0.008062     -0.001625
      5.60702      0.01800      5.16989        -0.000457     -0.006866      0.002657
      5.60252      3.78432      5.18198        -0.000994      0.011310      0.004437
      5.67394      7.55586      5.19197        -0.001370      0.006067      0.002091
      9.44111      0.02379      5.16565        -0.000696      0.004389      0.002421
      9.43952      3.78912      5.19428        -0.003535     -0.008111     -0.004125
      9.45288      7.55604      5.18320         0.002284     -0.000185      0.000693
      1.95189      1.90256      6.86832         0.001525     -0.000665     -0.008444
      1.88236      5.70833      6.81232        -0.000143      0.006295      0.000841
      1.92374      9.42642      6.78127        -0.004128      0.000064      0.008277
      5.64567      1.90529      6.74483         0.001579     -0.000449      0.009897
      5.68638      5.67202      6.75790        -0.006205     -0.009328      0.008311
      5.68301      9.44067      6.74939        -0.003003      0.004299      0.000882
      9.43131      1.90281      6.79723        -0.001710     -0.011647      0.002579
      9.44136      5.68229      6.76253         0.001777      0.009669     -0.003766
      9.40316      9.44329      6.73957        -0.000151      0.006563      0.002950
      1.91022     -0.04186      9.12816        -0.010958     -0.004099      0.004817
      1.88077      3.79164      9.19044         0.000546     -0.000540      0.002795
      1.88889      7.62361      9.18562        -0.004774     -0.001002     -0.000103
      5.66708      0.01811      9.14330        -0.000335     -0.002793     -0.001846
      5.66881      3.77910      9.17326         0.000099      0.001555      0.001887
      5.67101      7.55901      9.16425         0.003943     -0.003780      0.001390
      9.39289     11.27743      9.09121         0.010844     -0.005346     -0.003949
      9.43532      3.79458      9.16163        -0.000485     -0.001106      0.002266
      9.44245      7.62649      9.17423         0.005067     -0.000245      0.001849
      0.00160     11.27189      7.48826        -0.008221      0.001010      0.000160
      0.00021      3.79734      7.55709         0.007405     -0.001325      0.001868
      0.00113      7.57907      7.61218         0.002617      0.005043     -0.003719
      3.79849     11.30055      7.57494         0.009515      0.002330     -0.008518
      3.78230      3.82356      7.61715         0.006337      0.001922     -0.005245
      3.78720      7.54294      7.60645        -0.017650      0.003883     -0.006218
      7.51688      0.02216      7.54331         0.004290      0.006564     -0.005787
      7.54209      3.78390      7.59466        -0.010128      0.003824     -0.000854
      7.55605      7.54264      7.59831         0.002363     -0.001368      0.005266
 -----------------------------------------------------------------------------------
    total drift:                               -0.010706     -0.106176     -0.127452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28427365 eV

  energy  without entropy=    -1176.28427365  energy(sigma->0) =    -1176.28427365
 
 d Force = 0.7752433E-05[ 0.575E-05, 0.975E-05]  d Energy = 0.1501042E-04-0.726E-05
 d Force = 0.1778280E+00[ 0.178E+00, 0.178E+00]  d Ewald  = 0.1778299E+00-0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7821: real time    2.8071


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0369: real time    0.6987
    FEWALD:  cpu time    0.0031: real time    0.0031

 real space projection operators:
  total allocation   :      26259.61 KBytes
  max/ min on nodes  :       2201.25       2179.55

    ORTHCH:  cpu time    0.4892: real time    0.4898
     LOOP+:  cpu time  305.2357: real time  319.1331


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    2.6078
    SETDIJ:  cpu time    2.4460: real time    2.4833
     EDDAV:  cpu time   57.4328: real time   57.9295
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1251
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   60.3250: real time   63.1483

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.3146281E-04  (-0.1341634E-03)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9818525 magnetization       0.0001443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.72928275
  -Hartree energ DENC   =    -26077.35193176
  -exchange      EXHF   =      2658.01197328
  -V(xc)+E(xc)   XCENC  =      3214.40913576
  PAW double counting   =    104463.04965165  -103502.66166878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82929660
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28429631 eV

  energy without entropy =    -1176.28429631  energy(sigma->0) =    -1176.28429631
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3231
    SETDIJ:  cpu time    2.4575: real time    2.4655
     EDDAV:  cpu time   59.9139: real time   60.9379
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1245: real time    0.1273
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.8191: real time   63.8566

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.2828940E-04  (-0.1619848E-04)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819328 magnetization       0.0001448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.72928275
  -Hartree energ DENC   =    -26077.35635747
  -exchange      EXHF   =      2658.01403839
  -V(xc)+E(xc)   XCENC  =      3214.40950548
  PAW double counting   =    104463.03245917  -103502.64533870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82647161
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28432460 eV

  energy without entropy =    -1176.28432460  energy(sigma->0) =    -1176.28432460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3251
    SETDIJ:  cpu time    2.4405: real time    2.4603
     EDDAV:  cpu time   56.3367: real time   56.9554
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.0992: real time   59.7417

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2432585E-05  (-0.1476215E-05)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819328 magnetization       0.0001448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.72928275
  -Hartree energ DENC   =    -26077.35968684
  -exchange      EXHF   =      2658.01383872
  -V(xc)+E(xc)   XCENC  =      3214.40970117
  PAW double counting   =    104462.99345473  -103502.60738505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82208989
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28432703 eV

  energy without entropy =    -1176.28432703  energy(sigma->0) =    -1176.28432703
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0912       2 -72.0755       3 -72.0712       4 -72.4800       5 -72.5158
       6 -72.0972       7 -72.4307       8 -72.4808       9 -72.0331      10 -72.0502
      11 -72.4212      12 -72.4926      13 -72.4318      14 -72.4970      15 -72.4555
      16 -72.4069      17 -72.4522      18 -72.4657      19 -72.3569      20 -72.4724
      21 -72.4721      22 -72.4692      23 -72.5164      24 -72.3668      25 -72.3724
      26 -72.4679      27 -72.0210      28 -72.4550      29 -72.4925      30 -72.4048
      31 -72.4526      32 -72.4992      33 -72.0515      34 -72.4019      35 -72.4295
      36 -63.8594      37 -64.1032      38 -64.1412      39 -64.1390      40 -64.1661
      41 -64.1773      42 -64.0814      43 -64.1031      44 -64.1135      45 -68.9147
      46 -63.8943      47 -64.6610      48 -64.1982      49 -64.1486      50 -64.1736
      51 -64.1366      52 -64.0924      53 -64.1169      54 -63.8639      55 -64.0835
      56 -64.1387      57 -64.1346      58 -64.1175      59 -64.1841      60 -64.1228
      61 -64.1003      62 -64.1636      63 -68.9150      64 -64.1311      65 -64.1952
      66 -64.6743      67 -64.1203      68 -64.1785      69 -63.8970      70 -64.0935
      71 -64.1485      72 -64.1989      73 -64.1479      74 -64.1355      75 -64.1741
      76 -64.1428      77 -64.1523      78 -64.1171      79 -64.0242      80 -64.0769
      81 -64.4199      82 -64.2426      83 -64.3224      84 -64.1978      85 -64.1705
      86 -64.1863      87 -63.9778      88 -64.0558      89 -64.0957      90 -64.1999
      91 -64.1130      92 -64.1793      93 -64.1261      94 -64.0905      95 -64.1489
      96 -64.1540      97 -64.0230      98 -64.1385      99 -64.4334     100 -63.9784
     101 -64.2001     102 -64.3192     103 -64.0963     104 -64.1832     105 -64.2488
     106 -64.0621     107 -64.1665
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3967899228

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4890      1.00000
      2     -58.4786      1.00000
      3     -58.4658      1.00000
      4     -58.4654      1.00000
      5     -58.4595      1.00000
      6     -58.4560      1.00000
      7     -58.4445      1.00000
      8     -58.4438      1.00000
      9     -58.4430      1.00000
     10     -58.4391      1.00000
     11     -58.4363      1.00000
     12     -58.4324      1.00000
     13     -58.4313      1.00000
     14     -58.4144      1.00000
     15     -58.4141      1.00000
     16     -58.4121      1.00000
     17     -58.4094      1.00000
     18     -58.4002      1.00000
     19     -58.3948      1.00000
     20     -58.3925      1.00000
     21     -58.3903      1.00000
     22     -58.3882      1.00000
     23     -58.3657      1.00000
     24     -58.3614      1.00000
     25     -58.3426      1.00000
     26     -58.3337      1.00000
     27     -58.3260      1.00000
     28     -58.1257      1.00000
     29     -58.1213      1.00000
     30     -58.0961      1.00000
     31     -58.0915      1.00000
     32     -58.0706      1.00000
     33     -58.0603      1.00000
     34     -58.0350      1.00000
     35     -58.0311      1.00000
     36     -33.3127      1.00000
     37     -33.2898      1.00000
     38     -33.2785      1.00000
     39     -33.2604      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2335      1.00000
     43     -33.2296      1.00000
     44     -33.2098      1.00000
     45     -33.2085      1.00000
     46     -33.2049      1.00000
     47     -33.2032      1.00000
     48     -33.1993      1.00000
     49     -33.1920      1.00000
     50     -33.1843      1.00000
     51     -33.1703      1.00000
     52     -33.1643      1.00000
     53     -33.1603      1.00000
     54     -33.1498      1.00000
     55     -33.1399      1.00000
     56     -33.1334      1.00000
     57     -33.1221      1.00000
     58     -33.1178      1.00000
     59     -33.1153      1.00000
     60     -33.1129      1.00000
     61     -33.1083      1.00000
     62     -33.0982      1.00000
     63     -33.0920      1.00000
     64     -33.0900      1.00000
     65     -33.0857      1.00000
     66     -33.0826      1.00000
     67     -33.0716      1.00000
     68     -33.0694      1.00000
     69     -33.0691      1.00000
     70     -33.0643      1.00000
     71     -33.0633      1.00000
     72     -33.0522      1.00000
     73     -33.0506      1.00000
     74     -33.0487      1.00000
     75     -33.0446      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0330      1.00000
     79     -33.0298      1.00000
     80     -33.0269      1.00000
     81     -33.0228      1.00000
     82     -33.0221      1.00000
     83     -33.0138      1.00000
     84     -33.0115      1.00000
     85     -33.0076      1.00000
     86     -32.9993      1.00000
     87     -32.9971      1.00000
     88     -32.9927      1.00000
     89     -32.9913      1.00000
     90     -32.9866      1.00000
     91     -32.9783      1.00000
     92     -32.9705      1.00000
     93     -32.9664      1.00000
     94     -32.9599      1.00000
     95     -32.9568      1.00000
     96     -32.9483      1.00000
     97     -32.9475      1.00000
     98     -32.9430      1.00000
     99     -32.9413      1.00000
    100     -32.9353      1.00000
    101     -32.9299      1.00000
    102     -32.9224      1.00000
    103     -32.9179      1.00000
    104     -32.9147      1.00000
    105     -32.9126      1.00000
    106     -32.9046      1.00000
    107     -32.9025      1.00000
    108     -32.8995      1.00000
    109     -32.8883      1.00000
    110     -32.8867      1.00000
    111     -32.8838      1.00000
    112     -32.8805      1.00000
    113     -32.8775      1.00000
    114     -32.8690      1.00000
    115     -32.8642      1.00000
    116     -32.8582      1.00000
    117     -32.8565      1.00000
    118     -32.8492      1.00000
    119     -32.8436      1.00000
    120     -32.8168      1.00000
    121     -32.7924      1.00000
    122     -32.7713      1.00000
    123     -32.7686      1.00000
    124     -32.7655      1.00000
    125     -32.7160      1.00000
    126     -32.7145      1.00000
    127     -32.6993      1.00000
    128     -32.6937      1.00000
    129     -32.6927      1.00000
    130     -32.6813      1.00000
    131     -32.6774      1.00000
    132     -32.6750      1.00000
    133     -32.6718      1.00000
    134     -32.6632      1.00000
    135     -32.6390      1.00000
    136     -32.6322      1.00000
    137     -32.6173      1.00000
    138     -32.6034      1.00000
    139     -32.5723      1.00000
    140     -32.5648      1.00000
    141     -26.5770      1.00000
    142     -17.1678      1.00000
    143     -16.8094      1.00000
    144     -16.7993      1.00000
    145     -16.7682      1.00000
    146     -16.7019      1.00000
    147     -16.5828      1.00000
    148     -16.5727      1.00000
    149     -16.5222      1.00000
    150     -16.4998      1.00000
    151     -16.4675      1.00000
    152     -16.4279      1.00000
    153     -16.2791      1.00000
    154     -16.2369      1.00000
    155     -16.2198      1.00000
    156     -16.1224      1.00000
    157     -16.0991      1.00000
    158     -16.0510      1.00000
    159     -15.9803      1.00000
    160     -15.9697      1.00000
    161     -15.9614      1.00000
    162     -15.9529      1.00000
    163     -15.9525      1.00000
    164     -15.9447      1.00000
    165     -15.9087      1.00000
    166     -15.9067      1.00000
    167     -15.8974      1.00000
    168     -15.8826      1.00000
    169     -15.8722      1.00000
    170     -15.8647      1.00000
    171     -15.8558      1.00000
    172     -15.8468      1.00000
    173     -15.8410      1.00000
    174     -15.8297      1.00000
    175     -15.8106      1.00000
    176     -15.8062      1.00000
    177     -15.7808      1.00000
    178     -15.7523      1.00000
    179     -15.6983      1.00000
    180     -15.6671      1.00000
    181     -15.6601      1.00000
    182     -15.6473      1.00000
    183     -15.6401      1.00000
    184     -15.6324      1.00000
    185     -15.6283      1.00000
    186     -15.6060      1.00000
    187     -15.5780      1.00000
    188     -15.5615      1.00000
    189     -15.5539      1.00000
    190     -15.5425      1.00000
    191     -15.5304      1.00000
    192     -15.5260      1.00000
    193     -15.5153      1.00000
    194     -15.4983      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4645      1.00000
    198     -15.4586      1.00000
    199     -15.4469      1.00000
    200     -15.4384      1.00000
    201     -15.4288      1.00000
    202     -15.4098      1.00000
    203     -15.4011      1.00000
    204     -15.3714      1.00000
    205     -15.3474      1.00000
    206     -15.3325      1.00000
    207     -15.3022      1.00000
    208     -15.1690      1.00000
    209     -15.1048      1.00000
    210     -15.0716      1.00000
    211     -15.0443      1.00000
    212     -13.2825      1.00000
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    266      -1.7432      1.00000
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    560      10.0131      0.00000
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    565      10.1615      0.00000
    566      10.1969      0.00000
    567      10.2144      0.00000
    568      10.2280      0.00000
 Fermi energy:         2.3967899228

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4890      1.00000
      2     -58.4786      1.00000
      3     -58.4659      1.00000
      4     -58.4653      1.00000
      5     -58.4595      1.00000
      6     -58.4560      1.00000
      7     -58.4445      1.00000
      8     -58.4438      1.00000
      9     -58.4430      1.00000
     10     -58.4391      1.00000
     11     -58.4363      1.00000
     12     -58.4324      1.00000
     13     -58.4313      1.00000
     14     -58.4144      1.00000
     15     -58.4141      1.00000
     16     -58.4121      1.00000
     17     -58.4094      1.00000
     18     -58.4007      1.00000
     19     -58.3948      1.00000
     20     -58.3925      1.00000
     21     -58.3903      1.00000
     22     -58.3877      1.00000
     23     -58.3657      1.00000
     24     -58.3614      1.00000
     25     -58.3425      1.00000
     26     -58.3337      1.00000
     27     -58.3260      1.00000
     28     -58.1249      1.00000
     29     -58.1221      1.00000
     30     -58.0975      1.00000
     31     -58.0900      1.00000
     32     -58.0719      1.00000
     33     -58.0590      1.00000
     34     -58.0334      1.00000
     35     -58.0328      1.00000
     36     -33.3127      1.00000
     37     -33.2898      1.00000
     38     -33.2785      1.00000
     39     -33.2604      1.00000
     40     -33.2579      1.00000
     41     -33.2555      1.00000
     42     -33.2335      1.00000
     43     -33.2296      1.00000
     44     -33.2098      1.00000
     45     -33.2085      1.00000
     46     -33.2050      1.00000
     47     -33.2032      1.00000
     48     -33.1993      1.00000
     49     -33.1920      1.00000
     50     -33.1843      1.00000
     51     -33.1703      1.00000
     52     -33.1644      1.00000
     53     -33.1603      1.00000
     54     -33.1498      1.00000
     55     -33.1399      1.00000
     56     -33.1334      1.00000
     57     -33.1221      1.00000
     58     -33.1178      1.00000
     59     -33.1154      1.00000
     60     -33.1128      1.00000
     61     -33.1083      1.00000
     62     -33.0982      1.00000
     63     -33.0920      1.00000
     64     -33.0900      1.00000
     65     -33.0857      1.00000
     66     -33.0826      1.00000
     67     -33.0716      1.00000
     68     -33.0694      1.00000
     69     -33.0691      1.00000
     70     -33.0643      1.00000
     71     -33.0633      1.00000
     72     -33.0522      1.00000
     73     -33.0506      1.00000
     74     -33.0487      1.00000
     75     -33.0446      1.00000
     76     -33.0390      1.00000
     77     -33.0375      1.00000
     78     -33.0330      1.00000
     79     -33.0298      1.00000
     80     -33.0268      1.00000
     81     -33.0228      1.00000
     82     -33.0221      1.00000
     83     -33.0138      1.00000
     84     -33.0115      1.00000
     85     -33.0076      1.00000
     86     -32.9993      1.00000
     87     -32.9971      1.00000
     88     -32.9926      1.00000
     89     -32.9913      1.00000
     90     -32.9866      1.00000
     91     -32.9783      1.00000
     92     -32.9705      1.00000
     93     -32.9664      1.00000
     94     -32.9600      1.00000
     95     -32.9568      1.00000
     96     -32.9483      1.00000
     97     -32.9475      1.00000
     98     -32.9430      1.00000
     99     -32.9413      1.00000
    100     -32.9353      1.00000
    101     -32.9299      1.00000
    102     -32.9224      1.00000
    103     -32.9179      1.00000
    104     -32.9146      1.00000
    105     -32.9126      1.00000
    106     -32.9045      1.00000
    107     -32.9025      1.00000
    108     -32.8995      1.00000
    109     -32.8882      1.00000
    110     -32.8866      1.00000
    111     -32.8839      1.00000
    112     -32.8807      1.00000
    113     -32.8775      1.00000
    114     -32.8692      1.00000
    115     -32.8640      1.00000
    116     -32.8582      1.00000
    117     -32.8565      1.00000
    118     -32.8492      1.00000
    119     -32.8436      1.00000
    120     -32.8168      1.00000
    121     -32.7930      1.00000
    122     -32.7713      1.00000
    123     -32.7687      1.00000
    124     -32.7650      1.00000
    125     -32.7161      1.00000
    126     -32.7145      1.00000
    127     -32.6999      1.00000
    128     -32.6936      1.00000
    129     -32.6923      1.00000
    130     -32.6812      1.00000
    131     -32.6776      1.00000
    132     -32.6748      1.00000
    133     -32.6718      1.00000
    134     -32.6631      1.00000
    135     -32.6391      1.00000
    136     -32.6320      1.00000
    137     -32.6171      1.00000
    138     -32.6036      1.00000
    139     -32.5717      1.00000
    140     -32.5654      1.00000
    141     -26.5766      1.00000
    142     -17.1678      1.00000
    143     -16.8094      1.00000
    144     -16.7993      1.00000
    145     -16.7682      1.00000
    146     -16.7018      1.00000
    147     -16.5827      1.00000
    148     -16.5727      1.00000
    149     -16.5223      1.00000
    150     -16.4998      1.00000
    151     -16.4676      1.00000
    152     -16.4278      1.00000
    153     -16.2791      1.00000
    154     -16.2370      1.00000
    155     -16.2198      1.00000
    156     -16.1224      1.00000
    157     -16.0991      1.00000
    158     -16.0511      1.00000
    159     -15.9802      1.00000
    160     -15.9698      1.00000
    161     -15.9613      1.00000
    162     -15.9537      1.00000
    163     -15.9516      1.00000
    164     -15.9447      1.00000
    165     -15.9087      1.00000
    166     -15.9066      1.00000
    167     -15.8974      1.00000
    168     -15.8825      1.00000
    169     -15.8723      1.00000
    170     -15.8650      1.00000
    171     -15.8559      1.00000
    172     -15.8469      1.00000
    173     -15.8408      1.00000
    174     -15.8298      1.00000
    175     -15.8107      1.00000
    176     -15.8060      1.00000
    177     -15.7807      1.00000
    178     -15.7523      1.00000
    179     -15.6985      1.00000
    180     -15.6671      1.00000
    181     -15.6602      1.00000
    182     -15.6472      1.00000
    183     -15.6400      1.00000
    184     -15.6324      1.00000
    185     -15.6284      1.00000
    186     -15.6059      1.00000
    187     -15.5780      1.00000
    188     -15.5614      1.00000
    189     -15.5538      1.00000
    190     -15.5428      1.00000
    191     -15.5301      1.00000
    192     -15.5261      1.00000
    193     -15.5153      1.00000
    194     -15.4983      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4645      1.00000
    198     -15.4585      1.00000
    199     -15.4469      1.00000
    200     -15.4384      1.00000
    201     -15.4287      1.00000
    202     -15.4100      1.00000
    203     -15.4011      1.00000
    204     -15.3714      1.00000
    205     -15.3472      1.00000
    206     -15.3327      1.00000
    207     -15.3022      1.00000
    208     -15.1696      1.00000
    209     -15.1054      1.00000
    210     -15.0722      1.00000
    211     -15.0431      1.00000
    212     -13.2818      1.00000
    213      -6.4716      1.00000
    214      -6.0996      1.00000
    215      -4.2959      1.00000
    216      -3.0499      1.00000
    217      -3.0162      1.00000
    218      -3.0147      1.00000
    219      -2.9847      1.00000
    220      -2.9775      1.00000
    221      -2.9678      1.00000
    222      -2.9657      1.00000
    223      -2.9562      1.00000
    224      -2.9231      1.00000
    225      -2.9028      1.00000
    226      -2.9005      1.00000
    227      -2.8870      1.00000
    228      -2.8482      1.00000
    229      -2.8462      1.00000
    230      -2.8415      1.00000
    231      -2.8025      1.00000
    232      -2.7696      1.00000
    233      -2.7472      1.00000
    234      -2.7317      1.00000
    235      -2.6413      1.00000
    236      -2.5125      1.00000
    237      -2.5020      1.00000
    238      -2.4307      1.00000
    239      -2.3739      1.00000
    240      -2.3704      1.00000
    241      -2.3247      1.00000
    242      -2.3188      1.00000
    243      -2.2628      1.00000
    244      -2.1702      1.00000
    245      -2.1489      1.00000
    246      -2.1333      1.00000
    247      -2.0927      1.00000
    248      -1.9848      1.00000
    249      -1.9799      1.00000
    250      -1.9788      1.00000
    251      -1.9328      1.00000
    252      -1.9293      1.00000
    253      -1.9208      1.00000
    254      -1.9121      1.00000
    255      -1.9070      1.00000
    256      -1.9031      1.00000
    257      -1.8874      1.00000
    258      -1.8816      1.00000
    259      -1.8651      1.00000
    260      -1.8567      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7812      1.00000
    264      -1.7792      1.00000
    265      -1.7610      1.00000
    266      -1.7431      1.00000
    267      -1.7190      1.00000
    268      -1.7107      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6515      1.00000
    272      -1.6409      1.00000
    273      -1.6402      1.00000
    274      -1.6079      1.00000
    275      -1.5947      1.00000
    276      -1.5750      1.00000
    277      -1.5639      1.00000
    278      -1.4597      1.00000
    279      -1.4379      1.00000
    280      -1.4234      1.00000
    281      -1.4126      1.00000
    282      -1.3607      1.00000
    283      -1.3541      1.00000
    284      -1.3192      1.00000
    285      -1.2959      1.00000
    286      -1.2916      1.00000
    287      -1.2611      1.00000
    288      -1.2561      1.00000
    289      -1.2306      1.00000
    290      -1.2234      1.00000
    291      -1.2162      1.00000
    292      -1.2100      1.00000
    293      -1.1824      1.00000
    294      -1.1742      1.00000
    295      -1.1551      1.00000
    296      -1.1469      1.00000
    297      -1.1273      1.00000
    298      -1.1254      1.00000
    299      -1.1087      1.00000
    300      -1.1001      1.00000
    301      -1.0819      1.00000
    302      -1.0778      1.00000
    303      -1.0628      1.00000
    304      -1.0538      1.00000
    305      -1.0377      1.00000
    306      -1.0206      1.00000
    307      -1.0200      1.00000
    308      -0.9944      1.00000
    309      -0.9735      1.00000
    310      -0.9557      1.00000
    311      -0.9521      1.00000
    312      -0.9491      1.00000
    313      -0.9480      1.00000
    314      -0.9123      1.00000
    315      -0.9073      1.00000
    316      -0.8993      1.00000
    317      -0.8393      1.00000
    318      -0.8177      1.00000
    319      -0.7976      1.00000
    320      -0.7550      1.00000
    321      -0.7130      1.00000
    322      -0.7097      1.00000
    323      -0.6317      1.00000
    324      -0.5979      1.00000
    325      -0.5481      1.00000
    326      -0.5289      1.00000
    327      -0.4904      1.00000
    328      -0.3461      1.00000
    329      -0.2860      1.00000
    330      -0.2359      1.00000
    331      -0.2195      1.00000
    332      -0.2014      1.00000
    333      -0.1672      1.00000
    334      -0.1359      1.00000
    335      -0.1251      1.00000
    336      -0.1032      1.00000
    337      -0.1010      1.00000
    338      -0.0849      1.00000
    339      -0.0670      1.00000
    340      -0.0470      1.00000
    341      -0.0410      1.00000
    342      -0.0336      1.00000
    343      -0.0271      1.00000
    344      -0.0157      1.00000
    345       0.0601      1.00000
    346       0.0717      1.00000
    347       0.1160      1.00000
    348       0.1426      1.00000
    349       0.1700      1.00000
    350       0.2877      1.00000
    351       0.3353      1.00000
    352       0.3539      1.00000
    353       0.3796      1.00000
    354       0.4027      1.00000
    355       0.4132      1.00000
    356       0.4448      1.00000
    357       0.4615      1.00000
    358       0.4904      1.00000
    359       0.4920      1.00000
    360       0.5382      1.00000
    361       0.5500      1.00000
    362       0.5597      1.00000
    363       0.5928      1.00000
    364       0.6285      1.00000
    365       0.6489      1.00000
    366       0.6674      1.00000
    367       0.6885      1.00000
    368       0.7170      1.00000
    369       0.7244      1.00000
    370       0.7488      1.00000
    371       0.7808      1.00000
    372       0.8002      1.00000
    373       0.8278      1.00000
    374       0.8453      1.00000
    375       0.9291      1.00000
    376       0.9352      1.00000
    377       0.9906      1.00000
    378       1.0338      1.00000
    379       1.0659      1.00000
    380       1.0765      1.00000
    381       1.0869      1.00000
    382       1.1339      1.00000
    383       1.1612      1.00000
    384       1.1834      1.00000
    385       1.1935      1.00000
    386       1.2210      1.00000
    387       1.2453      1.00000
    388       1.2645      1.00000
    389       1.2978      1.00000
    390       1.2987      1.00000
    391       1.3127      1.00000
    392       1.3240      1.00000
    393       1.3644      1.00000
    394       1.3703      1.00000
    395       1.3720      1.00000
    396       1.3919      1.00000
    397       1.3945      1.00000
    398       1.4005      1.00000
    399       1.4158      1.00000
    400       1.4233      1.00000
    401       1.4392      1.00000
    402       1.4450      1.00000
    403       1.4511      1.00000
    404       1.4856      1.00000
    405       1.5100      1.00000
    406       1.5461      1.00000
    407       1.5624      1.00000
    408       1.5912      1.00000
    409       1.6227      1.00000
    410       1.6485      1.00000
    411       1.6633      1.00000
    412       1.6781      1.00000
    413       1.7787      1.00000
    414       1.8629      1.00000
    415       1.9051      1.00000
    416       1.9422      1.00000
    417       1.9608      1.00000
    418       1.9759      1.00000
    419       1.9842      1.00000
    420       1.9895      1.00000
    421       2.0076      1.00000
    422       2.0260      1.00000
    423       2.0853      1.00000
    424       2.1322      1.00000
    425       2.1391      1.00000
    426       2.1576      1.00000
    427       5.0382      0.00000
    428       6.0194      0.00000
    429       6.3598      0.00000
    430       6.4576      0.00000
    431       6.7508      0.00000
    432       6.8929      0.00000
    433       6.9077      0.00000
    434       6.9264      0.00000
    435       6.9503      0.00000
    436       6.9595      0.00000
    437       6.9658      0.00000
    438       6.9770      0.00000
    439       6.9918      0.00000
    440       7.0570      0.00000
    441       7.0900      0.00000
    442       7.0947      0.00000
    443       7.0999      0.00000
    444       7.1131      0.00000
    445       7.1154      0.00000
    446       7.1328      0.00000
    447       7.1380      0.00000
    448       7.1531      0.00000
    449       7.1551      0.00000
    450       7.1754      0.00000
    451       7.1901      0.00000
    452       7.1992      0.00000
    453       7.2086      0.00000
    454       7.2278      0.00000
    455       7.2620      0.00000
    456       7.2666      0.00000
    457       7.2736      0.00000
    458       7.2768      0.00000
    459       7.2900      0.00000
    460       7.3066      0.00000
    461       7.3245      0.00000
    462       7.3519      0.00000
    463       7.3596      0.00000
    464       7.3886      0.00000
    465       7.3992      0.00000
    466       7.4257      0.00000
    467       7.4330      0.00000
    468       7.4420      0.00000
    469       7.4659      0.00000
    470       7.4705      0.00000
    471       7.4876      0.00000
    472       7.5087      0.00000
    473       7.5117      0.00000
    474       7.5396      0.00000
    475       7.5548      0.00000
    476       7.5610      0.00000
    477       7.5752      0.00000
    478       7.5958      0.00000
    479       7.6046      0.00000
    480       7.6103      0.00000
    481       7.6223      0.00000
    482       7.6276      0.00000
    483       7.6648      0.00000
    484       7.6749      0.00000
    485       7.6899      0.00000
    486       7.7195      0.00000
    487       7.7377      0.00000
    488       7.7636      0.00000
    489       7.7792      0.00000
    490       7.8678      0.00000
    491       7.8748      0.00000
    492       7.8794      0.00000
    493       7.8858      0.00000
    494       7.9111      0.00000
    495       7.9181      0.00000
    496       7.9528      0.00000
    497       7.9629      0.00000
    498       7.9675      0.00000
    499       7.9823      0.00000
    500       7.9936      0.00000
    501       8.0172      0.00000
    502       8.0415      0.00000
    503       8.0580      0.00000
    504       8.1051      0.00000
    505       8.1678      0.00000
    506       8.2444      0.00000
    507       8.2816      0.00000
    508       8.2878      0.00000
    509       8.3021      0.00000
    510       8.3436      0.00000
    511       8.3448      0.00000
    512       8.3793      0.00000
    513       8.3835      0.00000
    514       8.3874      0.00000
    515       8.4077      0.00000
    516       8.4294      0.00000
    517       8.4591      0.00000
    518       8.4742      0.00000
    519       8.4834      0.00000
    520       8.5054      0.00000
    521       8.5758      0.00000
    522       8.5942      0.00000
    523       8.5964      0.00000
    524       8.6551      0.00000
    525       8.6614      0.00000
    526       8.7343      0.00000
    527       8.8282      0.00000
    528       8.8455      0.00000
    529       8.8783      0.00000
    530       8.9008      0.00000
    531       8.9488      0.00000
    532       8.9826      0.00000
    533       9.0097      0.00000
    534       9.0255      0.00000
    535       9.0544      0.00000
    536       9.1118      0.00000
    537       9.1547      0.00000
    538       9.1922      0.00000
    539       9.1949      0.00000
    540       9.2218      0.00000
    541       9.2335      0.00000
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    546       9.4991      0.00000
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    548       9.6919      0.00000
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    555       9.9013      0.00000
    556       9.9196      0.00000
    557       9.9378      0.00000
    558       9.9637      0.00000
    559       9.9837      0.00000
    560      10.0127      0.00000
    561      10.0653      0.00000
    562      10.0679      0.00000
    563      10.0947      0.00000
    564      10.1435      0.00000
    565      10.1610      0.00000
    566      10.1969      0.00000
    567      10.2149      0.00000
    568      10.2281      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.838 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.047   0.517  -0.292   0.008  -0.315   0.030  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.003  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.057  -0.005   0.301  -0.006   0.019  -0.034
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.161  -0.071   0.081   0.584   0.177  -1.887   0.042  -0.056
  0.038   0.517  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.296  -0.600  -0.051  -1.329   0.042  -2.673   0.374
 -0.015  -0.292   0.043   0.017  -0.002   0.213   0.057  -0.010   0.081  -0.600   8.545   0.055   0.524  -0.057   0.370  -5.565
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.051   0.055   3.254   0.057  -0.372   0.031  -0.038
 -0.032  -0.315   0.093   0.062  -0.003   0.452   0.301  -0.015   0.177  -1.329   0.524   0.057  10.443  -0.121   0.864  -0.362
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.887   0.042  -0.057  -0.372  -0.121   1.131  -0.027   0.039
 -0.034  -0.322   0.071  -0.003  -0.002   0.290   0.019  -0.007   0.042  -2.673   0.370   0.031   0.864  -0.027   1.690  -0.243
  0.014   0.192  -0.036  -0.015   0.001  -0.132  -0.034   0.006  -0.056   0.374  -5.565  -0.038  -0.362   0.039  -0.243   3.667
  0.001  -0.006  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.067  -0.038   0.242  -0.019   0.027
  0.027   0.198  -0.079  -0.055   0.003  -0.286  -0.207   0.010  -0.121   0.861  -0.364  -0.038  -6.921   0.084  -0.579   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.256   6.328   1.792  10.375
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.168
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.314   1.673  10.222
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.631  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.647  10.207
   25        2.229   6.318   1.612  10.159
   26        2.228   6.314   1.617  10.158
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.214
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.673  10.223
   34        2.230   6.319   1.618  10.167
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.129
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.558   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.547   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.127
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.832 476.297  57.818 725.946



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1192: real time    0.1192
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  117.7445: real time  120.0516
    FORNL :  cpu time    0.8551: real time    0.8714
    STRESS:  cpu time    2.5395: real time    2.6058
    FORCOR:  cpu time    0.3445: real time    4.9126
    FORHAR:  cpu time    0.0441: real time    0.0441
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.01398-21478.43912-14968.79660   210.83125   311.99667   305.95886
  Hartree  7278.15202  7280.40694 11518.80471    88.72990   193.86948   190.80949
  E(xc)   -3311.04970 -3311.05576 -3309.94320     0.37565     0.22981     0.22167
  Local     -82.34165   -84.79017-10779.37627  -276.17197  -497.78449  -488.94807
  n-local -1039.53768 -1039.38788 -1036.42116    -2.48350    -2.45152    -2.50297
  augment  2306.34197  2306.29066  2302.14543    -1.31539     0.28153     0.30371
  Kinetic 15836.41259 15836.26286 15789.65464   -19.28579    -4.04897    -3.69200
  Fock    -2681.57324 -2681.40486 -2681.32946    -0.66626    -1.03910    -1.04512
  -------------------------------------------------------------------------------------
  Total      -2.36645    -2.87410     3.98131     0.01389     1.05342     1.10556
  in kB      -3.08795    -3.75038     5.19517     0.01813     1.37459     1.44264
  external pressure =       -0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.884E+02 -.403E+01   0.116E+02 -.892E+02 0.432E+01   0.839E-01 -.267E+01 -.541E+00   -.159E-02 0.321E-02 0.486E-03
   0.154E+02 -.192E+03 0.162E+02   -.155E+02 0.190E+03 -.176E+02   -.525E-01 -.206E+01 -.159E+01   0.219E-02 0.724E-03 -.345E-02
   0.191E+03 -.152E+02 -.179E+02   -.189E+03 0.154E+02 0.194E+02   0.204E+01 0.456E-01 0.155E+01   0.477E-02 0.305E-02 0.268E-02
   0.311E+02 0.533E+02 0.191E+01   -.312E+02 -.533E+02 -.189E+01   0.567E-01 -.925E-02 0.104E+00   -.833E-03 -.816E-03 -.377E-03
   0.444E+02 -.445E+02 0.381E+00   -.442E+02 0.443E+02 -.403E+00   0.327E+00 -.283E+00 0.370E-01   0.947E-03 0.108E-02 0.128E-02
   -.894E+02 0.102E+02 0.189E+01   0.902E+02 -.102E+02 -.231E+01   0.259E+01 -.447E-01 0.488E+00   -.175E-02 0.117E-02 0.176E-03
   -.177E+02 0.159E+02 0.932E+00   0.180E+02 -.162E+02 -.919E+00   0.304E+00 -.294E+00 0.406E-01   -.109E-02 0.451E-02 0.105E-02
   -.527E+02 -.303E+02 -.128E+01   0.528E+02 0.304E+02 0.126E+01   0.470E-01 0.171E-01 -.549E-01   -.269E-03 0.410E-03 -.128E-02
   0.151E+02 0.105E+02 -.294E+03   -.156E+02 -.972E+01 0.292E+03   -.355E+00 0.154E+01 -.156E+01   0.144E-02 0.298E-03 -.481E-03
   -.128E+01 0.793E+02 -.148E+03   0.114E+01 -.812E+02 0.150E+03   -.666E-01 -.167E+01 0.118E+01   -.468E-02 0.581E-03 0.178E-03
   -.425E+00 -.105E+03 -.413E+02   0.158E+00 0.102E+03 0.403E+02   -.222E+00 -.232E+01 -.137E+00   0.247E-02 0.283E-02 0.220E-02
   0.456E+02 -.305E+02 -.448E+02   -.455E+02 0.305E+02 0.450E+02   -.155E+00 0.108E-01 0.141E+00   -.103E-02 -.124E-02 0.115E-03
   0.433E+02 0.295E+02 -.619E+02   -.435E+02 -.296E+02 0.617E+02   -.107E-01 -.156E+00 -.342E+00   0.552E-03 -.647E-04 -.195E-02
   0.235E+02 0.468E+01 -.182E+02   -.234E+02 -.468E+01 0.182E+02   0.447E-02 -.974E-01 -.256E-01   0.351E-02 0.441E-03 -.929E-04
   -.475E+02 -.211E+02 -.295E+02   0.474E+02 0.211E+02 0.299E+02   0.451E-03 -.721E-02 0.355E+00   -.397E-02 0.684E-04 0.383E-02
   -.205E+02 0.217E+02 -.323E+02   0.208E+02 -.218E+02 0.322E+02   0.146E+00 -.134E+00 -.117E+00   -.618E-02 0.153E-02 -.195E-02
   -.253E+02 0.107E+00 -.104E+02   0.253E+02 -.997E-01 0.105E+02   -.103E+00 -.107E+00 0.143E+00   0.999E-03 0.335E-02 0.212E-04
   0.297E+02 -.306E+02 0.259E+00   -.289E+02 0.298E+02 -.279E+00   0.600E+00 -.612E+00 -.296E-01   -.268E-03 -.204E-02 0.445E-02
   -.720E+00 0.193E+02 0.585E+01   0.147E+00 -.184E+02 -.543E+01   -.928E+00 0.594E+00 0.277E+00   0.368E-02 0.942E-03 0.487E-03
   0.240E+02 -.445E+01 -.519E+01   -.239E+02 0.438E+01 0.514E+01   0.912E-01 -.114E+00 0.759E-01   0.207E-02 0.464E-02 0.254E-02
   0.648E+01 -.237E+02 0.417E+01   -.643E+01 0.236E+02 -.411E+01   0.136E+00 -.708E-01 -.164E+00   -.141E-02 -.401E-03 0.621E-04
   0.234E+01 0.227E+02 0.183E+02   -.245E+01 -.225E+02 -.181E+02   -.155E+00 0.172E+00 0.177E+00   0.134E-04 0.188E-02 0.174E-02
   0.188E+01 -.789E+00 0.249E+00   -.176E+01 0.689E+00 -.232E+00   0.105E+00 -.462E-01 0.199E-01   0.193E-02 -.167E-02 -.255E-02
   -.180E+02 -.844E+00 -.523E+01   0.171E+02 0.141E+01 0.481E+01   -.621E+00 0.805E+00 -.266E+00   -.346E-02 -.213E-02 0.357E-02
   -.296E+01 0.314E+01 0.173E+00   0.320E+01 -.337E+01 -.180E+00   0.132E+00 -.221E+00 -.237E-03   -.199E-02 -.316E-02 -.816E-03
   -.214E+02 -.221E+01 -.177E+02   0.212E+02 0.228E+01 0.175E+02   -.148E+00 0.403E-01 -.161E+00   0.187E-02 -.831E-03 -.258E-02
   -.111E+02 -.148E+02 0.294E+03   0.104E+02 0.153E+02 -.291E+03   -.147E+01 0.324E+00 0.147E+01   0.636E-03 0.382E-02 -.278E-02
   0.205E+02 0.485E+02 0.309E+02   -.205E+02 -.485E+02 -.314E+02   0.386E-01 0.274E-02 -.354E+00   0.727E-03 -.218E-02 -.793E-04
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 -----------------------------------------------------------------------------------------------
   0.274E+02 -.275E+02 -.491E+00   0.142E-13 0.238E-12 0.398E-12   -.108E+02 0.110E+02 0.901E-01   -.231E-02 0.985E-02 0.276E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02256      5.49253      2.37741         0.002948     -0.007251     -0.000616
      0.01352      9.19734      2.42612        -0.007584      0.003434      0.012363
      4.03676      1.89568      2.34679        -0.011532     -0.007083     -0.001126
      3.79140      5.65528      2.39341         0.001519      0.000447      0.000931
      3.79961      9.43276      2.38999         0.001954     -0.000106     -0.003035
      7.73389      1.89252      2.39616        -0.001167      0.001321     -0.002666
      7.58527      5.64969      2.39137        -0.004197     -0.005881      0.000446
      7.57844      9.44523      2.38594        -0.001820     -0.002558      0.009268
     11.27866      0.04104      9.31485        -0.003364      0.003272      0.005825
     11.29860      3.59797      0.06771        -0.003125     -0.009035      0.001276
     -0.01381      7.46452     -0.01318        -0.006518     -0.005986     -0.001682
      3.77727     -0.00137     -0.00728         0.005426      0.005309      0.005736
      3.76906      3.77616      9.56068        -0.001933     -0.006131      0.006138
      3.78451      7.55040      0.00382         0.009370      0.003650      0.005051
      7.53225      0.00613      0.00208         0.003091      0.001886     -0.007462
      7.56160      3.77159     -0.01009         0.010445      0.003228      0.007481
      7.55096      7.55098      0.01027        -0.000411     -0.008333      0.007905
      1.95902     11.26598      7.17758         0.009043      0.007276     -0.009897
      1.83559      3.87810      7.25367        -0.013620     -0.003972     -0.000730
      1.89867      7.56491      7.21067        -0.001219     -0.011721     -0.005278
      5.66055      0.00925      7.14203        -0.000666     -0.000212      0.001072
      5.64899      3.80066      7.19083         0.006440     -0.009416     -0.012535
      5.67681      7.55402      7.17942        -0.002276      0.008896      0.003561
      9.34577      0.06336      7.10350        -0.005272     -0.001831     -0.009870
      9.43831      3.77991      7.17775         0.011162      0.011946      0.000002
      9.42913      7.56928      7.16589        -0.016700     -0.000090      0.001367
      1.86934      1.94581      5.03881        -0.000316     -0.009539      0.002487
      1.90731      5.69097      4.77615         0.000754      0.008206     -0.000901
      1.90724      9.44657      4.78393        -0.003902      0.000719     -0.005820
      5.77574      1.91880      4.79146        -0.016396      0.006847     -0.004641
      5.68359      5.67366      4.76930         0.008973      0.001325     -0.014163
      5.67816      9.43736      4.77243         0.002194     -0.005027      0.002246
      9.63630      1.92644      4.70518         0.016151      0.008745     -0.002491
      9.46889      5.66218      4.78625        -0.009104     -0.002713      0.003164
      9.45449      9.45852      4.79864         0.003125      0.001962     -0.006926
     11.28937      1.79745      0.10279        -0.000681      0.003597      0.001715
     -0.00877      5.70759      0.35894        -0.001260     -0.002775     -0.004749
     -0.00842      9.65384      0.64314        -0.001868      0.006525     -0.003177
      3.79236      1.88875      0.36753         0.000212     -0.000238     -0.007840
      3.78826      5.67303      0.41716        -0.004308     -0.002984     -0.004354
      3.82207      9.44210      0.41724        -0.006920     -0.000717     -0.003999
      7.59860      1.89038      0.40471        -0.001348     -0.000679     -0.004426
      7.56423      5.67374      0.41103         0.000651     -0.008212     -0.001489
      7.52945      9.44229      0.41110         0.002096      0.005367      0.002148
      0.51374      0.53760      2.30397         0.007440     -0.000098      0.007289
      0.06426      3.78472      1.90399         0.002935      0.006695     -0.004256
      0.01533      7.49600      2.00134         0.001790     -0.003346     -0.003567
      3.74625      0.02159      1.96490         0.001052      0.001250      0.002619
      3.73406      3.75920      1.97670         0.000039      0.006547     -0.005120
      3.76383      7.55891      1.98832        -0.001152     -0.000174      0.002428
      7.56578      0.00366      1.96323         0.000423     -0.006870     -0.003220
      7.58227      3.78004      1.97928         0.001536     -0.003143     -0.000905
      7.58118      7.56018      1.98840        -0.001368      0.005071      0.001899
      0.11542      1.93413      4.65996        -0.008514      0.003764      0.005673
      0.02200      5.62642      4.37432         0.008816      0.001340     -0.002192
      0.02041      9.43223      4.41002        -0.005964      0.002024     -0.002959
      3.56586      1.91441      4.12342        -0.008790      0.000545      0.006659
      3.79048      5.69701      4.36708        -0.001994      0.001051      0.005261
      3.78800      9.40508      4.36055         0.002732      0.000860     -0.000522
      7.52707      1.91682      4.42456         0.016285      0.001189     -0.000946
      7.55931      5.65965      4.36723        -0.002953      0.002328      0.003550
      7.55819      9.44020      4.36088        -0.000450      0.000042      0.004266
      1.36062      1.37932      2.45147        -0.001895     -0.007021      0.005091
      1.90872      5.66098      2.81447        -0.010922     -0.004165      0.002121
      1.88681      9.48593      2.81165        -0.006640     -0.003272     -0.004421
      5.73681      1.89204      2.78125         0.023973     -0.001177      0.002224
      5.67243      5.65384      2.78997        -0.004684     -0.006220      0.004046
      5.67195      9.46583      2.78986        -0.003198     -0.000035     -0.000943
      9.44194      1.84321      2.87107         0.003402     -0.001074      0.006122
      9.45351      5.64471      2.79908         0.009364     -0.000252      0.001087
      9.47116      9.50391      2.80010         0.012594     -0.002386     -0.000300
      1.95106     -0.00673      5.22903         0.000083      0.010722      0.000451
      1.95360      3.83169      5.26614         0.006763      0.005028     -0.000673
      1.89427      7.55893      5.21258         0.000825     -0.006414     -0.002642
      5.60702      0.01799      5.16990        -0.000344     -0.006000      0.002202
      5.60254      3.78438      5.18200        -0.000727      0.010466      0.003671
      5.67393      7.55588      5.19200        -0.001143      0.005642      0.002398
      9.44113      0.02382      5.16566        -0.000131      0.003759      0.001199
      9.43952      3.78912      5.19427        -0.003287     -0.006977     -0.003505
      9.45288      7.55604      5.18321         0.002246     -0.000122      0.000775
      1.95191      1.90257      6.86828         0.001596     -0.000748     -0.008265
      1.88234      5.70835      6.81232        -0.000223      0.004777      0.000772
      1.92370      9.42643      6.78128        -0.003996      0.000947      0.007332
      5.64570      1.90532      6.74486         0.001613     -0.001011      0.008900
      5.68632      5.67199      6.75793        -0.005968     -0.007567      0.007643
      5.68299      9.44070      6.74938        -0.002799      0.003617      0.001047
      9.43132      1.90280      6.79723        -0.001400     -0.009336      0.002646
      9.44139      5.68234      6.76253         0.001845      0.008811     -0.003699
      9.40315      9.44331      6.73957        -0.000094      0.005834      0.002482
      1.91017     -0.04187      9.12816        -0.009018     -0.003893      0.004203
      1.88077      3.79162      9.19046         0.000985     -0.000675      0.002446
      1.88885      7.62360      9.18560        -0.004630     -0.001214     -0.000356
      5.66708      0.01808      9.14327        -0.000112     -0.002802     -0.001680
      5.66882      3.77911      9.17327         0.000772      0.001376      0.002322
      5.67099      7.55897      9.16427         0.003435     -0.003828      0.001508
      9.39294     11.27738      9.09118         0.010248     -0.005256     -0.003927
      9.43533      3.79457      9.16164         0.000852     -0.001123      0.001980
      9.44245      7.62648      9.17424         0.003281     -0.000436      0.001862
      0.00158     11.27191      7.48825        -0.006983      0.001069      0.000058
      0.00024      3.79733      7.55711         0.006612     -0.001280      0.001523
      0.00112      7.57912      7.61216         0.001609      0.004825     -0.003988
      3.79852     11.30059      7.57491         0.009283      0.002452     -0.008295
      3.78232      3.82356      7.61715         0.005581      0.001686     -0.004739
      3.78711      7.54298      7.60645        -0.016238      0.003877     -0.005972
      7.51691      0.02220      7.54329         0.004294      0.006491     -0.005893
      7.54207      3.78395      7.59466        -0.008529      0.003733     -0.000486
      7.55603      7.54264      7.59834         0.001798     -0.001371      0.005408
 -----------------------------------------------------------------------------------
    total drift:                               -0.023501     -0.101556     -0.117337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28432703 eV

  energy  without entropy=    -1176.28432703  energy(sigma->0) =    -1176.28432703
 
 d Force = 0.5376578E-04[ 0.458E-04, 0.617E-04]  d Energy = 0.5338491E-04 0.381E-06
 d Force =-0.2200315E-01[-0.221E-01,-0.219E-01]  d Ewald  =-0.2200414E-01 0.989E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8039: real time    2.8102


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000053  1 .order   -0.000054   -0.000062   -0.000046
  (g-gl).g = 0.763E-04      g.g   = 0.293E-03  gl.gl    = 0.479E-03
 g(Force)  = 0.293E-03   g(Stress)= 0.000E+00 ortho     =-0.430E-04
 gamma     =   0.15927
 trial     =   0.21585
 opt step  =   0.83911  (harmonic =   0.83911) maximal distance =0.00049883
 next E    = -1176.284394   (d E  =  -0.00012)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0568
    FEWALD:  cpu time    0.0040: real time    0.0040

 real space projection operators:
  total allocation   :      26259.94 KBytes
  max/ min on nodes  :       2201.09       2179.55

    ORTHCH:  cpu time    0.3355: real time    0.3365
     LOOP+:  cpu time  309.5710: real time  321.7479


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3192
    SETDIJ:  cpu time    2.4435: real time    2.4865
     EDDAV:  cpu time   59.5205: real time   60.2682
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1212
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4032: real time   63.1974

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1817979E-03  (-0.1097030E-02)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9824894 magnetization       0.0001446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.66482147
  -Hartree energ DENC   =    -26077.35250078
  -exchange      EXHF   =      2658.01506812
  -V(xc)+E(xc)   XCENC  =      3214.41200397
  PAW double counting   =    104462.98090245  -103502.59538528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.89653268
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28414280 eV

  energy without entropy =    -1176.28414280  energy(sigma->0) =    -1176.28414280
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3187
    SETDIJ:  cpu time    2.4319: real time    2.4346
     EDDAV:  cpu time   58.0057: real time   59.6342
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1200: real time    0.1224
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.8773: real time   62.5122

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.2325189E-03  (-0.1325581E-03)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9826764 magnetization       0.0001405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.66482147
  -Hartree energ DENC   =    -26077.36964207
  -exchange      EXHF   =      2658.02075875
  -V(xc)+E(xc)   XCENC  =      3214.41310659
  PAW double counting   =    104463.03368622  -103502.65021777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.88436845
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28437532 eV

  energy without entropy =    -1176.28437532  energy(sigma->0) =    -1176.28437532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3222
    SETDIJ:  cpu time    2.4191: real time    2.4642
     EDDAV:  cpu time   58.1841: real time   59.4915
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1168: real time    0.1178
    MIXING:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.0402: real time   62.3984

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.1914641E-04  (-0.1456620E-04)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9826134 magnetization       0.0001370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.66482147
  -Hartree energ DENC   =    -26077.38082682
  -exchange      EXHF   =      2658.02003064
  -V(xc)+E(xc)   XCENC  =      3214.41366533
  PAW double counting   =    104462.98247521  -103502.60133922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.87070102
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28439447 eV

  energy without entropy =    -1176.28439447  energy(sigma->0) =    -1176.28439447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3153: real time    0.3188
    SETDIJ:  cpu time    2.4218: real time    2.4328
     EDDAV:  cpu time   57.4707: real time   58.3968
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2087: real time   61.1493

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.3932364E-06  (-0.8074561E-06)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9826134 magnetization       0.0001370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.66482147
  -Hartree energ DENC   =    -26077.38428506
  -exchange      EXHF   =      2658.01894410
  -V(xc)+E(xc)   XCENC  =      3214.41373048
  PAW double counting   =    104462.97730527  -103502.59712605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.86526422
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28439408 eV

  energy without entropy =    -1176.28439408  energy(sigma->0) =    -1176.28439408
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0896       2 -72.0750       3 -72.0745       4 -72.4803       5 -72.5168
       6 -72.0971       7 -72.4325       8 -72.4811       9 -72.0316      10 -72.0503
      11 -72.4194      12 -72.4934      13 -72.4311      14 -72.4969      15 -72.4553
      16 -72.4069      17 -72.4530      18 -72.4656      19 -72.3568      20 -72.4706
      21 -72.4718      22 -72.4672      23 -72.5171      24 -72.3651      25 -72.3735
      26 -72.4677      27 -72.0218      28 -72.4536      29 -72.4939      30 -72.4063
      31 -72.4529      32 -72.4994      33 -72.0501      34 -72.4025      35 -72.4298
      36 -63.8596      37 -64.1019      38 -64.1389      39 -64.1406      40 -64.1653
      41 -64.1779      42 -64.0816      43 -64.1044      44 -64.1127      45 -68.9174
      46 -63.8944      47 -64.6592      48 -64.2007      49 -64.1497      50 -64.1743
      51 -64.1362      52 -64.0941      53 -64.1175      54 -63.8643      55 -64.0821
      56 -64.1400      57 -64.1368      58 -64.1170      59 -64.1846      60 -64.1213
      61 -64.1023      62 -64.1642      63 -68.9175      64 -64.1297      65 -64.1956
      66 -64.6749      67 -64.1225      68 -64.1795      69 -63.8963      70 -64.0936
      71 -64.1490      72 -64.2010      73 -64.1470      74 -64.1354      75 -64.1741
      76 -64.1435      77 -64.1526      78 -64.1164      79 -64.0245      80 -64.0770
      81 -64.4212      82 -64.2416      83 -64.3214      84 -64.1977      85 -64.1686
      86 -64.1868      87 -63.9767      88 -64.0570      89 -64.0947      90 -64.1986
      91 -64.1129      92 -64.1767      93 -64.1264      94 -64.0882      95 -64.1502
      96 -64.1526      97 -64.0237      98 -64.1386      99 -64.4314     100 -63.9798
     101 -64.1983     102 -64.3191     103 -64.0940     104 -64.1824     105 -64.2481
     106 -64.0609     107 -64.1677
 
 
 
 E-fermi :   2.3969     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3969123990

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4897      1.00000
      2     -58.4793      1.00000
      3     -58.4662      1.00000
      4     -58.4655      1.00000
      5     -58.4603      1.00000
      6     -58.4560      1.00000
      7     -58.4444      1.00000
      8     -58.4439      1.00000
      9     -58.4430      1.00000
     10     -58.4386      1.00000
     11     -58.4361      1.00000
     12     -58.4311      1.00000
     13     -58.4311      1.00000
     14     -58.4145      1.00000
     15     -58.4135      1.00000
     16     -58.4118      1.00000
     17     -58.4096      1.00000
     18     -58.3987      1.00000
     19     -58.3944      1.00000
     20     -58.3927      1.00000
     21     -58.3914      1.00000
     22     -58.3892      1.00000
     23     -58.3658      1.00000
     24     -58.3621      1.00000
     25     -58.3411      1.00000
     26     -58.3336      1.00000
     27     -58.3268      1.00000
     28     -58.1251      1.00000
     29     -58.1243      1.00000
     30     -58.0960      1.00000
     31     -58.0901      1.00000
     32     -58.0691      1.00000
     33     -58.0611      1.00000
     34     -58.0338      1.00000
     35     -58.0312      1.00000
     36     -33.3131      1.00000
     37     -33.2901      1.00000
     38     -33.2785      1.00000
     39     -33.2606      1.00000
     40     -33.2577      1.00000
     41     -33.2553      1.00000
     42     -33.2335      1.00000
     43     -33.2293      1.00000
     44     -33.2097      1.00000
     45     -33.2086      1.00000
     46     -33.2048      1.00000
     47     -33.2034      1.00000
     48     -33.1995      1.00000
     49     -33.1917      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1641      1.00000
     53     -33.1602      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1330      1.00000
     57     -33.1222      1.00000
     58     -33.1180      1.00000
     59     -33.1158      1.00000
     60     -33.1129      1.00000
     61     -33.1084      1.00000
     62     -33.0982      1.00000
     63     -33.0919      1.00000
     64     -33.0902      1.00000
     65     -33.0858      1.00000
     66     -33.0827      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0635      1.00000
     72     -33.0520      1.00000
     73     -33.0507      1.00000
     74     -33.0485      1.00000
     75     -33.0447      1.00000
     76     -33.0389      1.00000
     77     -33.0374      1.00000
     78     -33.0331      1.00000
     79     -33.0295      1.00000
     80     -33.0270      1.00000
     81     -33.0226      1.00000
     82     -33.0223      1.00000
     83     -33.0141      1.00000
     84     -33.0112      1.00000
     85     -33.0074      1.00000
     86     -32.9992      1.00000
     87     -32.9971      1.00000
     88     -32.9924      1.00000
     89     -32.9914      1.00000
     90     -32.9868      1.00000
     91     -32.9782      1.00000
     92     -32.9706      1.00000
     93     -32.9663      1.00000
     94     -32.9597      1.00000
     95     -32.9569      1.00000
     96     -32.9482      1.00000
     97     -32.9476      1.00000
     98     -32.9430      1.00000
     99     -32.9416      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9227      1.00000
    103     -32.9177      1.00000
    104     -32.9147      1.00000
    105     -32.9128      1.00000
    106     -32.9044      1.00000
    107     -32.9029      1.00000
    108     -32.8996      1.00000
    109     -32.8882      1.00000
    110     -32.8866      1.00000
    111     -32.8839      1.00000
    112     -32.8806      1.00000
    113     -32.8776      1.00000
    114     -32.8689      1.00000
    115     -32.8641      1.00000
    116     -32.8580      1.00000
    117     -32.8564      1.00000
    118     -32.8491      1.00000
    119     -32.8438      1.00000
    120     -32.8174      1.00000
    121     -32.7919      1.00000
    122     -32.7713      1.00000
    123     -32.7694      1.00000
    124     -32.7653      1.00000
    125     -32.7161      1.00000
    126     -32.7142      1.00000
    127     -32.6992      1.00000
    128     -32.6932      1.00000
    129     -32.6918      1.00000
    130     -32.6825      1.00000
    131     -32.6780      1.00000
    132     -32.6745      1.00000
    133     -32.6717      1.00000
    134     -32.6635      1.00000
    135     -32.6387      1.00000
    136     -32.6318      1.00000
    137     -32.6166      1.00000
    138     -32.6030      1.00000
    139     -32.5716      1.00000
    140     -32.5644      1.00000
    141     -26.5987      1.00000
    142     -17.1678      1.00000
    143     -16.8090      1.00000
    144     -16.7995      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5829      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4998      1.00000
    151     -16.4672      1.00000
    152     -16.4275      1.00000
    153     -16.2790      1.00000
    154     -16.2369      1.00000
    155     -16.2199      1.00000
    156     -16.1223      1.00000
    157     -16.0991      1.00000
    158     -16.0508      1.00000
    159     -15.9799      1.00000
    160     -15.9698      1.00000
    161     -15.9613      1.00000
    162     -15.9529      1.00000
    163     -15.9526      1.00000
    164     -15.9451      1.00000
    165     -15.9086      1.00000
    166     -15.9068      1.00000
    167     -15.8972      1.00000
    168     -15.8828      1.00000
    169     -15.8722      1.00000
    170     -15.8648      1.00000
    171     -15.8555      1.00000
    172     -15.8468      1.00000
    173     -15.8412      1.00000
    174     -15.8296      1.00000
    175     -15.8104      1.00000
    176     -15.8062      1.00000
    177     -15.7808      1.00000
    178     -15.7517      1.00000
    179     -15.6981      1.00000
    180     -15.6668      1.00000
    181     -15.6603      1.00000
    182     -15.6472      1.00000
    183     -15.6399      1.00000
    184     -15.6324      1.00000
    185     -15.6284      1.00000
    186     -15.6059      1.00000
    187     -15.5779      1.00000
    188     -15.5616      1.00000
    189     -15.5540      1.00000
    190     -15.5427      1.00000
    191     -15.5307      1.00000
    192     -15.5260      1.00000
    193     -15.5154      1.00000
    194     -15.4981      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4646      1.00000
    198     -15.4584      1.00000
    199     -15.4468      1.00000
    200     -15.4381      1.00000
    201     -15.4289      1.00000
    202     -15.4101      1.00000
    203     -15.4008      1.00000
    204     -15.3715      1.00000
    205     -15.3472      1.00000
    206     -15.3327      1.00000
    207     -15.3022      1.00000
    208     -15.1688      1.00000
    209     -15.1048      1.00000
    210     -15.0720      1.00000
    211     -15.0441      1.00000
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    566      10.1970      0.00000
    567      10.2142      0.00000
    568      10.2282      0.00000
 Fermi energy:         2.3969123990

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4897      1.00000
      2     -58.4793      1.00000
      3     -58.4663      1.00000
      4     -58.4654      1.00000
      5     -58.4603      1.00000
      6     -58.4560      1.00000
      7     -58.4444      1.00000
      8     -58.4439      1.00000
      9     -58.4430      1.00000
     10     -58.4386      1.00000
     11     -58.4362      1.00000
     12     -58.4312      1.00000
     13     -58.4311      1.00000
     14     -58.4145      1.00000
     15     -58.4136      1.00000
     16     -58.4118      1.00000
     17     -58.4096      1.00000
     18     -58.3993      1.00000
     19     -58.3944      1.00000
     20     -58.3927      1.00000
     21     -58.3914      1.00000
     22     -58.3887      1.00000
     23     -58.3658      1.00000
     24     -58.3620      1.00000
     25     -58.3410      1.00000
     26     -58.3337      1.00000
     27     -58.3268      1.00000
     28     -58.1251      1.00000
     29     -58.1243      1.00000
     30     -58.0974      1.00000
     31     -58.0887      1.00000
     32     -58.0704      1.00000
     33     -58.0598      1.00000
     34     -58.0335      1.00000
     35     -58.0316      1.00000
     36     -33.3131      1.00000
     37     -33.2901      1.00000
     38     -33.2785      1.00000
     39     -33.2606      1.00000
     40     -33.2577      1.00000
     41     -33.2553      1.00000
     42     -33.2336      1.00000
     43     -33.2293      1.00000
     44     -33.2097      1.00000
     45     -33.2086      1.00000
     46     -33.2049      1.00000
     47     -33.2034      1.00000
     48     -33.1995      1.00000
     49     -33.1917      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1641      1.00000
     53     -33.1601      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1330      1.00000
     57     -33.1222      1.00000
     58     -33.1180      1.00000
     59     -33.1158      1.00000
     60     -33.1129      1.00000
     61     -33.1084      1.00000
     62     -33.0982      1.00000
     63     -33.0919      1.00000
     64     -33.0902      1.00000
     65     -33.0858      1.00000
     66     -33.0827      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0635      1.00000
     72     -33.0520      1.00000
     73     -33.0508      1.00000
     74     -33.0486      1.00000
     75     -33.0447      1.00000
     76     -33.0389      1.00000
     77     -33.0374      1.00000
     78     -33.0331      1.00000
     79     -33.0295      1.00000
     80     -33.0270      1.00000
     81     -33.0226      1.00000
     82     -33.0223      1.00000
     83     -33.0141      1.00000
     84     -33.0112      1.00000
     85     -33.0075      1.00000
     86     -32.9992      1.00000
     87     -32.9971      1.00000
     88     -32.9924      1.00000
     89     -32.9915      1.00000
     90     -32.9868      1.00000
     91     -32.9782      1.00000
     92     -32.9706      1.00000
     93     -32.9663      1.00000
     94     -32.9597      1.00000
     95     -32.9569      1.00000
     96     -32.9482      1.00000
     97     -32.9476      1.00000
     98     -32.9431      1.00000
     99     -32.9416      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9227      1.00000
    103     -32.9178      1.00000
    104     -32.9146      1.00000
    105     -32.9128      1.00000
    106     -32.9044      1.00000
    107     -32.9029      1.00000
    108     -32.8996      1.00000
    109     -32.8882      1.00000
    110     -32.8865      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8776      1.00000
    114     -32.8692      1.00000
    115     -32.8638      1.00000
    116     -32.8580      1.00000
    117     -32.8564      1.00000
    118     -32.8491      1.00000
    119     -32.8438      1.00000
    120     -32.8174      1.00000
    121     -32.7923      1.00000
    122     -32.7712      1.00000
    123     -32.7694      1.00000
    124     -32.7650      1.00000
    125     -32.7159      1.00000
    126     -32.7144      1.00000
    127     -32.6998      1.00000
    128     -32.6933      1.00000
    129     -32.6912      1.00000
    130     -32.6826      1.00000
    131     -32.6779      1.00000
    132     -32.6745      1.00000
    133     -32.6715      1.00000
    134     -32.6633      1.00000
    135     -32.6387      1.00000
    136     -32.6318      1.00000
    137     -32.6166      1.00000
    138     -32.6031      1.00000
    139     -32.5710      1.00000
    140     -32.5650      1.00000
    141     -26.5983      1.00000
    142     -17.1678      1.00000
    143     -16.8090      1.00000
    144     -16.7994      1.00000
    145     -16.7682      1.00000
    146     -16.7019      1.00000
    147     -16.5829      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4998      1.00000
    151     -16.4673      1.00000
    152     -16.4273      1.00000
    153     -16.2790      1.00000
    154     -16.2369      1.00000
    155     -16.2199      1.00000
    156     -16.1223      1.00000
    157     -16.0991      1.00000
    158     -16.0509      1.00000
    159     -15.9798      1.00000
    160     -15.9698      1.00000
    161     -15.9613      1.00000
    162     -15.9538      1.00000
    163     -15.9517      1.00000
    164     -15.9452      1.00000
    165     -15.9086      1.00000
    166     -15.9067      1.00000
    167     -15.8972      1.00000
    168     -15.8827      1.00000
    169     -15.8723      1.00000
    170     -15.8649      1.00000
    171     -15.8555      1.00000
    172     -15.8469      1.00000
    173     -15.8410      1.00000
    174     -15.8297      1.00000
    175     -15.8106      1.00000
    176     -15.8060      1.00000
    177     -15.7807      1.00000
    178     -15.7517      1.00000
    179     -15.6983      1.00000
    180     -15.6668      1.00000
    181     -15.6603      1.00000
    182     -15.6471      1.00000
    183     -15.6398      1.00000
    184     -15.6324      1.00000
    185     -15.6285      1.00000
    186     -15.6058      1.00000
    187     -15.5779      1.00000
    188     -15.5615      1.00000
    189     -15.5539      1.00000
    190     -15.5430      1.00000
    191     -15.5304      1.00000
    192     -15.5261      1.00000
    193     -15.5154      1.00000
    194     -15.4981      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4646      1.00000
    198     -15.4583      1.00000
    199     -15.4468      1.00000
    200     -15.4381      1.00000
    201     -15.4289      1.00000
    202     -15.4104      1.00000
    203     -15.4008      1.00000
    204     -15.3715      1.00000
    205     -15.3470      1.00000
    206     -15.3328      1.00000
    207     -15.3022      1.00000
    208     -15.1694      1.00000
    209     -15.1057      1.00000
    210     -15.0723      1.00000
    211     -15.0430      1.00000
    212     -13.2760      1.00000
    213      -6.4807      1.00000
    214      -6.1045      1.00000
    215      -4.3052      1.00000
    216      -3.0497      1.00000
    217      -3.0160      1.00000
    218      -3.0147      1.00000
    219      -2.9845      1.00000
    220      -2.9779      1.00000
    221      -2.9677      1.00000
    222      -2.9658      1.00000
    223      -2.9559      1.00000
    224      -2.9230      1.00000
    225      -2.9030      1.00000
    226      -2.9006      1.00000
    227      -2.8872      1.00000
    228      -2.8484      1.00000
    229      -2.8462      1.00000
    230      -2.8414      1.00000
    231      -2.8023      1.00000
    232      -2.7696      1.00000
    233      -2.7471      1.00000
    234      -2.7316      1.00000
    235      -2.6412      1.00000
    236      -2.5127      1.00000
    237      -2.5013      1.00000
    238      -2.4304      1.00000
    239      -2.3737      1.00000
    240      -2.3702      1.00000
    241      -2.3244      1.00000
    242      -2.3187      1.00000
    243      -2.2629      1.00000
    244      -2.1699      1.00000
    245      -2.1487      1.00000
    246      -2.1335      1.00000
    247      -2.0924      1.00000
    248      -1.9847      1.00000
    249      -1.9801      1.00000
    250      -1.9786      1.00000
    251      -1.9328      1.00000
    252      -1.9292      1.00000
    253      -1.9207      1.00000
    254      -1.9123      1.00000
    255      -1.9069      1.00000
    256      -1.9028      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8651      1.00000
    260      -1.8568      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7810      1.00000
    264      -1.7789      1.00000
    265      -1.7610      1.00000
    266      -1.7431      1.00000
    267      -1.7186      1.00000
    268      -1.7107      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6513      1.00000
    272      -1.6409      1.00000
    273      -1.6400      1.00000
    274      -1.6081      1.00000
    275      -1.5946      1.00000
    276      -1.5749      1.00000
    277      -1.5640      1.00000
    278      -1.4596      1.00000
    279      -1.4376      1.00000
    280      -1.4232      1.00000
    281      -1.4126      1.00000
    282      -1.3608      1.00000
    283      -1.3542      1.00000
    284      -1.3191      1.00000
    285      -1.2959      1.00000
    286      -1.2916      1.00000
    287      -1.2611      1.00000
    288      -1.2559      1.00000
    289      -1.2305      1.00000
    290      -1.2233      1.00000
    291      -1.2163      1.00000
    292      -1.2105      1.00000
    293      -1.1824      1.00000
    294      -1.1740      1.00000
    295      -1.1551      1.00000
    296      -1.1469      1.00000
    297      -1.1276      1.00000
    298      -1.1255      1.00000
    299      -1.1088      1.00000
    300      -1.1000      1.00000
    301      -1.0819      1.00000
    302      -1.0778      1.00000
    303      -1.0627      1.00000
    304      -1.0540      1.00000
    305      -1.0377      1.00000
    306      -1.0206      1.00000
    307      -1.0199      1.00000
    308      -0.9944      1.00000
    309      -0.9733      1.00000
    310      -0.9556      1.00000
    311      -0.9523      1.00000
    312      -0.9490      1.00000
    313      -0.9480      1.00000
    314      -0.9123      1.00000
    315      -0.9075      1.00000
    316      -0.8993      1.00000
    317      -0.8393      1.00000
    318      -0.8176      1.00000
    319      -0.7976      1.00000
    320      -0.7551      1.00000
    321      -0.7129      1.00000
    322      -0.7094      1.00000
    323      -0.6318      1.00000
    324      -0.5979      1.00000
    325      -0.5483      1.00000
    326      -0.5282      1.00000
    327      -0.4908      1.00000
    328      -0.3458      1.00000
    329      -0.2861      1.00000
    330      -0.2360      1.00000
    331      -0.2195      1.00000
    332      -0.2013      1.00000
    333      -0.1669      1.00000
    334      -0.1360      1.00000
    335      -0.1251      1.00000
    336      -0.1028      1.00000
    337      -0.1010      1.00000
    338      -0.0850      1.00000
    339      -0.0670      1.00000
    340      -0.0467      1.00000
    341      -0.0408      1.00000
    342      -0.0337      1.00000
    343      -0.0269      1.00000
    344      -0.0157      1.00000
    345       0.0604      1.00000
    346       0.0721      1.00000
    347       0.1163      1.00000
    348       0.1425      1.00000
    349       0.1699      1.00000
    350       0.2878      1.00000
    351       0.3354      1.00000
    352       0.3539      1.00000
    353       0.3797      1.00000
    354       0.4028      1.00000
    355       0.4132      1.00000
    356       0.4450      1.00000
    357       0.4615      1.00000
    358       0.4903      1.00000
    359       0.4921      1.00000
    360       0.5385      1.00000
    361       0.5502      1.00000
    362       0.5595      1.00000
    363       0.5931      1.00000
    364       0.6287      1.00000
    365       0.6493      1.00000
    366       0.6674      1.00000
    367       0.6886      1.00000
    368       0.7169      1.00000
    369       0.7249      1.00000
    370       0.7490      1.00000
    371       0.7808      1.00000
    372       0.7999      1.00000
    373       0.8279      1.00000
    374       0.8453      1.00000
    375       0.9292      1.00000
    376       0.9351      1.00000
    377       0.9923      1.00000
    378       1.0337      1.00000
    379       1.0660      1.00000
    380       1.0770      1.00000
    381       1.0872      1.00000
    382       1.1342      1.00000
    383       1.1611      1.00000
    384       1.1835      1.00000
    385       1.1937      1.00000
    386       1.2210      1.00000
    387       1.2455      1.00000
    388       1.2644      1.00000
    389       1.2976      1.00000
    390       1.2987      1.00000
    391       1.3125      1.00000
    392       1.3242      1.00000
    393       1.3644      1.00000
    394       1.3703      1.00000
    395       1.3719      1.00000
    396       1.3918      1.00000
    397       1.3944      1.00000
    398       1.4005      1.00000
    399       1.4158      1.00000
    400       1.4233      1.00000
    401       1.4392      1.00000
    402       1.4452      1.00000
    403       1.4512      1.00000
    404       1.4856      1.00000
    405       1.5103      1.00000
    406       1.5461      1.00000
    407       1.5625      1.00000
    408       1.5912      1.00000
    409       1.6225      1.00000
    410       1.6486      1.00000
    411       1.6632      1.00000
    412       1.6782      1.00000
    413       1.7790      1.00000
    414       1.8632      1.00000
    415       1.9051      1.00000
    416       1.9421      1.00000
    417       1.9611      1.00000
    418       1.9758      1.00000
    419       1.9840      1.00000
    420       1.9898      1.00000
    421       2.0074      1.00000
    422       2.0261      1.00000
    423       2.0855      1.00000
    424       2.1322      1.00000
    425       2.1390      1.00000
    426       2.1577      1.00000
    427       5.0442      0.00000
    428       6.0195      0.00000
    429       6.3597      0.00000
    430       6.4573      0.00000
    431       6.7507      0.00000
    432       6.8927      0.00000
    433       6.9076      0.00000
    434       6.9263      0.00000
    435       6.9502      0.00000
    436       6.9595      0.00000
    437       6.9661      0.00000
    438       6.9771      0.00000
    439       6.9917      0.00000
    440       7.0574      0.00000
    441       7.0899      0.00000
    442       7.0946      0.00000
    443       7.1001      0.00000
    444       7.1128      0.00000
    445       7.1155      0.00000
    446       7.1327      0.00000
    447       7.1383      0.00000
    448       7.1532      0.00000
    449       7.1551      0.00000
    450       7.1754      0.00000
    451       7.1898      0.00000
    452       7.1990      0.00000
    453       7.2086      0.00000
    454       7.2275      0.00000
    455       7.2621      0.00000
    456       7.2667      0.00000
    457       7.2737      0.00000
    458       7.2767      0.00000
    459       7.2900      0.00000
    460       7.3063      0.00000
    461       7.3246      0.00000
    462       7.3524      0.00000
    463       7.3598      0.00000
    464       7.3887      0.00000
    465       7.3989      0.00000
    466       7.4259      0.00000
    467       7.4328      0.00000
    468       7.4416      0.00000
    469       7.4661      0.00000
    470       7.4707      0.00000
    471       7.4876      0.00000
    472       7.5087      0.00000
    473       7.5117      0.00000
    474       7.5396      0.00000
    475       7.5547      0.00000
    476       7.5612      0.00000
    477       7.5752      0.00000
    478       7.5957      0.00000
    479       7.6046      0.00000
    480       7.6101      0.00000
    481       7.6223      0.00000
    482       7.6274      0.00000
    483       7.6648      0.00000
    484       7.6746      0.00000
    485       7.6900      0.00000
    486       7.7195      0.00000
    487       7.7378      0.00000
    488       7.7637      0.00000
    489       7.7793      0.00000
    490       7.8679      0.00000
    491       7.8749      0.00000
    492       7.8794      0.00000
    493       7.8859      0.00000
    494       7.9110      0.00000
    495       7.9181      0.00000
    496       7.9526      0.00000
    497       7.9629      0.00000
    498       7.9673      0.00000
    499       7.9821      0.00000
    500       7.9933      0.00000
    501       8.0174      0.00000
    502       8.0417      0.00000
    503       8.0577      0.00000
    504       8.1053      0.00000
    505       8.1680      0.00000
    506       8.2444      0.00000
    507       8.2813      0.00000
    508       8.2877      0.00000
    509       8.3018      0.00000
    510       8.3434      0.00000
    511       8.3449      0.00000
    512       8.3792      0.00000
    513       8.3830      0.00000
    514       8.3874      0.00000
    515       8.4077      0.00000
    516       8.4292      0.00000
    517       8.4594      0.00000
    518       8.4744      0.00000
    519       8.4833      0.00000
    520       8.5052      0.00000
    521       8.5758      0.00000
    522       8.5945      0.00000
    523       8.5965      0.00000
    524       8.6550      0.00000
    525       8.6608      0.00000
    526       8.7342      0.00000
    527       8.8285      0.00000
    528       8.8455      0.00000
    529       8.8784      0.00000
    530       8.9011      0.00000
    531       8.9493      0.00000
    532       8.9826      0.00000
    533       9.0097      0.00000
    534       9.0260      0.00000
    535       9.0545      0.00000
    536       9.1119      0.00000
    537       9.1547      0.00000
    538       9.1921      0.00000
    539       9.1949      0.00000
    540       9.2216      0.00000
    541       9.2337      0.00000
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    546       9.4991      0.00000
    547       9.5309      0.00000
    548       9.6916      0.00000
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    550       9.7860      0.00000
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    554       9.8891      0.00000
    555       9.9013      0.00000
    556       9.9195      0.00000
    557       9.9378      0.00000
    558       9.9635      0.00000
    559       9.9836      0.00000
    560      10.0128      0.00000
    561      10.0653      0.00000
    562      10.0679      0.00000
    563      10.0947      0.00000
    564      10.1436      0.00000
    565      10.1607      0.00000
    566      10.1970      0.00000
    567      10.2147      0.00000
    568      10.2283      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.517  -0.293   0.008  -0.315   0.031  -0.322   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.003  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.057  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.163  -0.071   0.082   0.585   0.177  -1.888   0.042  -0.056
  0.038   0.517  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.298  -0.601  -0.052  -1.331   0.043  -2.674   0.374
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.057  -0.010   0.082  -0.601   8.546   0.056   0.524  -0.057   0.371  -5.566
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.056   3.255   0.057  -0.373   0.031  -0.038
 -0.032  -0.315   0.093   0.062  -0.003   0.453   0.301  -0.015   0.177  -1.331   0.524   0.057  10.447  -0.121   0.866  -0.362
  0.003   0.031  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.888   0.043  -0.057  -0.373  -0.121   1.132  -0.027   0.039
 -0.034  -0.322   0.071  -0.003  -0.002   0.290   0.019  -0.007   0.042  -2.674   0.371   0.031   0.866  -0.027   1.691  -0.243
  0.014   0.192  -0.036  -0.015   0.001  -0.132  -0.035   0.006  -0.056   0.374  -5.566  -0.038  -0.362   0.039  -0.243   3.668
  0.000  -0.006  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.067  -0.038   0.242  -0.019   0.027
  0.028   0.199  -0.079  -0.055   0.003  -0.287  -0.207   0.010  -0.121   0.863  -0.364  -0.038  -6.925   0.084  -0.580   0.257
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.792  10.375
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.314   1.673  10.222
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.631  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.159
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.347   0.000   4.965
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.109
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.343   0.000   4.963
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.551   0.000   5.129
   90        1.577   3.552   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.127
  100        1.577   3.549   0.000   5.126
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.832 476.299  57.817 725.948



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1215: real time    0.1215
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORHF :  cpu time  114.5128: real time  116.4175
    FORNL :  cpu time    0.8167: real time    0.8457
    STRESS:  cpu time    2.4778: real time    2.5574
    FORCOR:  cpu time    0.3498: real time    0.3511
    FORHAR:  cpu time    0.0461: real time    0.0465
    MIXING:  cpu time    0.0018: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.02124-21478.05469-14969.10919   211.04332   312.36249   305.76831
  Hartree  7278.20212  7280.53460 11518.65395    88.76879   194.07188   190.68272
  E(xc)   -3311.05386 -3311.05957 -3309.94752     0.37578     0.23016     0.22143
  Local     -82.37326   -85.26174-10778.93998  -276.37660  -498.34175  -488.62099
  n-local -1039.52807 -1039.39806 -1036.42028    -2.49133    -2.46270    -2.49366
  augment  2306.34653  2306.29755  2302.15310    -1.31624     0.28382     0.30124
  Kinetic 15836.41950 15836.29973 15789.66626   -19.27371    -4.03855    -3.69872
  Fock    -2681.57838 -2681.41626 -2681.33622    -0.66978    -1.04291    -1.04403
  -------------------------------------------------------------------------------------
  Total      -2.34343    -2.81523     3.96335     0.06025     1.06244     1.11629
  in kB      -3.05792    -3.67356     5.17172     0.07862     1.38637     1.45663
  external pressure =       -0.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.883E+02 -.403E+01   0.116E+02 -.891E+02 0.432E+01   0.843E-01 -.268E+01 -.541E+00   -.142E-02 0.295E-02 0.124E-02
   0.153E+02 -.192E+03 0.164E+02   -.155E+02 0.190E+03 -.178E+02   -.518E-01 -.206E+01 -.158E+01   0.264E-02 0.254E-02 -.331E-02
   0.191E+03 -.153E+02 -.180E+02   -.188E+03 0.155E+02 0.195E+02   0.203E+01 0.439E-01 0.155E+01   0.403E-02 0.289E-02 0.282E-02
   0.312E+02 0.533E+02 0.193E+01   -.313E+02 -.533E+02 -.191E+01   0.592E-01 -.902E-02 0.105E+00   -.389E-03 -.184E-02 -.268E-03
   0.444E+02 -.445E+02 0.370E+00   -.442E+02 0.443E+02 -.392E+00   0.328E+00 -.283E+00 0.365E-01   0.243E-02 0.218E-02 0.177E-02
   -.894E+02 0.103E+02 0.192E+01   0.902E+02 -.103E+02 -.232E+01   0.259E+01 -.436E-01 0.488E+00   -.238E-02 0.202E-02 0.959E-03
   -.177E+02 0.159E+02 0.910E+00   0.180E+02 -.162E+02 -.900E+00   0.302E+00 -.298E+00 0.412E-01   -.286E-02 0.491E-02 0.165E-02
   -.528E+02 -.303E+02 -.123E+01   0.528E+02 0.304E+02 0.120E+01   0.458E-01 0.166E-01 -.539E-01   -.154E-02 0.135E-02 -.128E-02
   0.151E+02 0.105E+02 -.294E+03   -.155E+02 -.977E+01 0.292E+03   -.357E+00 0.154E+01 -.155E+01   0.157E-02 0.102E-02 -.499E-04
   -.125E+01 0.793E+02 -.148E+03   0.111E+01 -.812E+02 0.150E+03   -.598E-01 -.167E+01 0.118E+01   -.592E-02 0.543E-04 0.196E-02
   -.490E+00 -.105E+03 -.413E+02   0.229E+00 0.102E+03 0.403E+02   -.224E+00 -.232E+01 -.137E+00   0.333E-02 0.374E-02 0.317E-02
   0.456E+02 -.304E+02 -.447E+02   -.455E+02 0.304E+02 0.449E+02   -.154E+00 0.123E-01 0.143E+00   -.379E-03 -.120E-02 0.134E-02
   0.432E+02 0.295E+02 -.618E+02   -.434E+02 -.296E+02 0.616E+02   -.109E-01 -.156E+00 -.340E+00   0.143E-02 -.462E-03 -.194E-02
   0.235E+02 0.470E+01 -.182E+02   -.234E+02 -.470E+01 0.181E+02   0.625E-02 -.965E-01 -.247E-01   0.572E-02 0.846E-03 0.639E-03
   -.475E+02 -.210E+02 -.295E+02   0.474E+02 0.210E+02 0.300E+02   0.406E-03 -.693E-02 0.355E+00   -.634E-02 0.620E-03 0.585E-02
   -.204E+02 0.217E+02 -.322E+02   0.207E+02 -.218E+02 0.321E+02   0.150E+00 -.136E+00 -.114E+00   -.947E-02 0.182E-02 -.151E-02
   -.253E+02 0.386E-01 -.104E+02   0.253E+02 -.289E-01 0.105E+02   -.104E+00 -.109E+00 0.143E+00   0.697E-03 0.455E-02 -.550E-04
   0.297E+02 -.305E+02 0.808E-01   -.289E+02 0.297E+02 -.925E-01   0.601E+00 -.610E+00 -.366E-01   0.181E-04 -.176E-02 0.507E-02
   -.846E+00 0.192E+02 0.584E+01   0.279E+00 -.183E+02 -.543E+01   -.934E+00 0.592E+00 0.280E+00   0.538E-02 0.102E-02 0.177E-03
   0.240E+02 -.454E+01 -.527E+01   -.239E+02 0.448E+01 0.523E+01   0.924E-01 -.119E+00 0.714E-01   0.368E-02 0.517E-02 0.299E-02
   0.644E+01 -.237E+02 0.417E+01   -.639E+01 0.236E+02 -.411E+01   0.137E+00 -.698E-01 -.163E+00   -.217E-02 -.488E-03 -.124E-03
   0.235E+01 0.227E+02 0.182E+02   -.246E+01 -.225E+02 -.180E+02   -.155E+00 0.171E+00 0.174E+00   -.231E-03 0.207E-02 0.175E-02
   0.194E+01 -.746E+00 0.274E+00   -.183E+01 0.640E+00 -.259E+00   0.107E+00 -.447E-01 0.207E-01   0.289E-02 -.163E-02 -.418E-02
   -.180E+02 -.800E+00 -.530E+01   0.171E+02 0.136E+01 0.488E+01   -.620E+00 0.809E+00 -.270E+00   -.527E-02 -.259E-02 0.379E-02
   -.291E+01 0.317E+01 0.186E+00   0.314E+01 -.340E+01 -.193E+00   0.133E+00 -.219E+00 0.120E-03   -.303E-02 -.482E-02 -.175E-02
   -.214E+02 -.229E+01 -.177E+02   0.212E+02 0.237E+01 0.175E+02   -.150E+00 0.388E-01 -.160E+00   0.180E-02 -.902E-03 -.388E-02
   -.111E+02 -.150E+02 0.294E+03   0.103E+02 0.155E+02 -.291E+03   -.147E+01 0.319E+00 0.147E+01   0.910E-03 0.355E-02 -.466E-02
   0.205E+02 0.485E+02 0.309E+02   -.205E+02 -.485E+02 -.314E+02   0.388E-01 0.360E-02 -.360E+00   0.151E-02 -.265E-02 -.607E-03
   0.291E+02 -.459E+02 0.457E+02   -.292E+02 0.459E+02 -.460E+02   -.469E-01 0.101E+00 -.123E+00   0.468E-02 0.118E-02 -.120E-02
   0.109E+03 0.480E+00 0.406E+02   -.106E+03 -.239E+00 -.397E+02   0.244E+01 0.219E+00 0.925E-01   0.236E-02 -.344E-02 -.172E-02
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 -----------------------------------------------------------------------------------------------
   0.274E+02 -.276E+02 -.492E+00   -.210E-12 -.430E-12 -.696E-12   -.108E+02 0.110E+02 0.912E-01   -.268E-02 0.992E-02 0.747E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02256      5.49241      2.37741         0.004738     -0.000697      0.000335
      0.01345      9.19734      2.42629        -0.005156     -0.001254      0.004201
      4.03665      1.89555      2.34675        -0.001342     -0.003449      0.001384
      3.79154      5.65531      2.39346        -0.005436      0.000806      0.000256
      3.79963      9.43279      2.38996         0.000633     -0.003402     -0.002344
      7.73391      1.89246      2.39612         0.001057     -0.001687      0.000195
      7.58525      5.64952      2.39137        -0.001781     -0.004787      0.000698
      7.57840      9.44519      2.38604        -0.000856     -0.000861      0.006127
     11.27865      0.04114      9.31492        -0.004346     -0.003165      0.004217
     11.29876      3.59790      0.06770         0.000306     -0.006314      0.003503
     -0.01399      7.46437     -0.01326        -0.000935     -0.003471     -0.000633
      3.77735     -0.00132     -0.00722         0.002147      0.003157     -0.000296
      3.76905      3.77609      9.56085         0.001457     -0.001899     -0.001428
      3.78450      7.55042      0.00389         0.002559      0.001422      0.001521
      7.53233      0.00612      0.00196         0.004790      0.000017     -0.007177
      7.56184      3.77153     -0.00994         0.005403      0.000671      0.002049
      7.55084      7.55082      0.01034         0.002031     -0.004091      0.008553
      1.95912     11.26610      7.17739         0.006537      0.003621     -0.005028
      1.83546      3.87800      7.25365        -0.008073      0.000067      0.000735
      1.89860      7.56479      7.21049        -0.002380     -0.011088     -0.002189
      5.66061      0.00926      7.14200         0.002055      0.002519      0.001530
      5.64902      3.80054      7.19073         0.004416     -0.005464     -0.006950
      5.67677      7.55414      7.17955        -0.005509      0.004061      0.000853
      9.34585      0.06345      7.10333        -0.003175     -0.000926     -0.009423
      9.43839      3.78008      7.17778         0.006694      0.007405     -0.000897
      9.42892      7.56929      7.16598        -0.011061      0.003796      0.000699
      1.86936      1.94569      5.03881        -0.002162     -0.004185     -0.000036
      1.90734      5.69101      4.77612        -0.000366      0.005852     -0.005467
      1.90717      9.44664      4.78387        -0.001920     -0.003391     -0.003068
      5.77560      1.91890      4.79142        -0.006139      0.005320     -0.003908
      5.68372      5.67369      4.76916         0.003859      0.002023     -0.006251
      5.67816      9.43731      4.77242         0.001681     -0.004081      0.003395
      9.63645      1.92655      4.70509         0.009791      0.006810     -0.000194
      9.46874      5.66220      4.78629        -0.003029     -0.002333      0.001010
      9.45453      9.45851      4.79858         0.001401      0.003169     -0.002885
     11.28933      1.79744      0.10290        -0.000429      0.006391      0.003023
     -0.00885      5.70747      0.35884        -0.001607     -0.003352     -0.005239
     -0.00841      9.65395      0.64314        -0.002394      0.006680      0.000848
      3.79236      1.88874      0.36743         0.000051     -0.002446     -0.004768
      3.78807      5.67298      0.41710        -0.003552     -0.001479     -0.002276
      3.82190      9.44205      0.41720        -0.005799      0.000547     -0.002566
      7.59859      1.89034      0.40462        -0.000915     -0.000731     -0.003695
      7.56422      5.67366      0.41105         0.000887     -0.006407      0.000270
      7.52944      9.44233      0.41111         0.001546      0.003119      0.002157
      0.51411      0.53782      2.30425        -0.046202     -0.053249     -0.001791
      0.06432      3.78484      1.90396         0.002810      0.000492     -0.004755
      0.01539      7.49597      2.00120         0.001135     -0.001206     -0.002305
      3.74626      0.02155      1.96484         0.001064      0.003681      0.004167
      3.73407      3.75927      1.97661         0.000500      0.001409     -0.002626
      3.76376      7.55886      1.98835        -0.000202      0.000946      0.002933
      7.56582      0.00356      1.96318         0.000738     -0.005770     -0.002679
      7.58234      3.77995      1.97925         0.001608     -0.000609      0.000206
      7.58113      7.56023      1.98845        -0.001686      0.001937      0.001749
      0.11532      1.93421      4.66009        -0.002526      0.003730      0.005415
      0.02209      5.62644      4.37424         0.004499      0.001046     -0.000241
      0.02035      9.43228      4.41000        -0.003493      0.002272     -0.001317
      3.56577      1.91446      4.12345        -0.004748      0.000034      0.002597
      3.79048      5.69709      4.36713        -0.000180      0.001104      0.003172
      3.78801      9.40512      4.36058         0.000265      0.001540     -0.001411
      7.52733      1.91687      4.42454         0.006439      0.001404      0.000110
      7.55927      5.65975      4.36729        -0.001295      0.001980      0.001757
      7.55816      9.44022      4.36092         0.000067     -0.000053      0.003365
      1.36041      1.37890      2.45163         0.051900      0.046060      0.014455
      1.90861      5.66088      2.81450        -0.006334     -0.003968      0.001265
      1.88672      9.48586      2.81160        -0.003657     -0.002041     -0.002220
      5.73714      1.89200      2.78129         0.009193     -0.001064      0.000848
      5.67238      5.65368      2.79000        -0.001822     -0.005852      0.002739
      5.67190      9.46580      2.78983        -0.003431     -0.000050     -0.001176
      9.44200      1.84321      2.87110         0.003656     -0.001064      0.003153
      9.45363      5.64473      2.79904         0.002852     -0.000662      0.002079
      9.47127      9.50381      2.80012         0.008782     -0.001854      0.000467
      1.95111     -0.00656      5.22902        -0.000270      0.008159     -0.002009
      1.95377      3.83176      5.26615         0.005918      0.001710      0.000421
      1.89425      7.55881      5.21256         0.000753     -0.000708     -0.004353
      5.60705      0.01797      5.16993        -0.000613     -0.003263      0.000967
      5.60259      3.78454      5.18208        -0.000735      0.006302      0.000201
      5.67388      7.55593      5.19207        -0.000741      0.005237      0.002391
      9.44117      0.02391      5.16568         0.000161      0.000855     -0.001134
      9.43951      3.78913      5.19423        -0.003163     -0.003733     -0.001642
      9.45286      7.55604      5.18322         0.001658      0.000422      0.000121
      1.95198      1.90260      6.86817         0.001076     -0.000717     -0.006829
      1.88226      5.70842      6.81233        -0.000711      0.000981      0.001202
      1.92359      9.42646      6.78130        -0.003606      0.003781      0.003530
      5.64578      1.90539      6.74495         0.000976     -0.002904      0.005617
      5.68614      5.67189      6.75803        -0.005117     -0.001452      0.006247
      5.68293      9.44079      6.74936        -0.002316      0.001137      0.001966
      9.43133      1.90276      6.79722        -0.001030     -0.003719      0.003503
      9.44146      5.68249      6.76253         0.001403      0.005608     -0.003221
      9.40312      9.44339      6.73960        -0.000545      0.002959      0.000559
      1.91005     -0.04191      9.12816        -0.003615     -0.002646      0.003155
      1.88077      3.79156      9.19050         0.000031     -0.001385      0.002157
      1.88871      7.62355      9.18554        -0.002434     -0.001648      0.000433
      5.66707      0.01800      9.14318        -0.000864     -0.002737     -0.000339
      5.66884      3.77914      9.17327         0.001295      0.000779      0.004277
      5.67094      7.55887      9.16433         0.003563     -0.003414      0.001276
      9.39307     11.27725      9.09109         0.006206     -0.004274     -0.002375
      9.43535      3.79454      9.16167         0.001469     -0.001061      0.001165
      9.44246      7.62643      9.17426        -0.000831     -0.000874      0.001643
      0.00152     11.27198      7.48822        -0.004401      0.001869     -0.000516
      0.00035      3.79728      7.55715         0.003391     -0.001306      0.001045
      0.00108      7.57926      7.61212        -0.000988      0.003960     -0.004513
      3.79860     11.30070      7.57482         0.007055      0.002486     -0.007253
      3.78238      3.82355      7.61716         0.002531      0.000977     -0.003776
      3.78687      7.54308      7.60642        -0.010375      0.003819     -0.004957
      7.51699      0.02231      7.54324         0.001682      0.006089     -0.004976
      7.54199      3.78409      7.59464        -0.002884      0.003407      0.000109
      7.55598      7.54264      7.59844         0.000461     -0.001381      0.005112
 -----------------------------------------------------------------------------------
    total drift:                               -0.017271     -0.100722     -0.115810


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28439408 eV

  energy  without entropy=    -1176.28439408  energy(sigma->0) =    -1176.28439408
 
 d Force = 0.7226212E-04[ 0.122E-04, 0.132E-03]  d Energy = 0.6704163E-04 0.522E-05
 d Force =-0.6445771E-01[-0.651E-01,-0.638E-01]  d Ewald  =-0.6446127E-01 0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8205: real time    2.8331


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0372: real time    0.0531
    FEWALD:  cpu time    0.0179: real time    0.0187

 real space projection operators:
  total allocation   :      26260.28 KBytes
  max/ min on nodes  :       2201.30       2179.48

    ORTHCH:  cpu time    0.3196: real time    0.3252
     LOOP+:  cpu time  368.5919: real time  375.3847


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3276
    SETDIJ:  cpu time    2.4340: real time    2.4354
     EDDAV:  cpu time   59.2198: real time   59.9586
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1410: real time    0.1411
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.1192: real time   62.8654

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.2104207E-06  (-0.2178478E-03)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9823060 magnetization       0.0001337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.85119204
  -Hartree energ DENC   =    -26077.24068693
  -exchange      EXHF   =      2658.01777901
  -V(xc)+E(xc)   XCENC  =      3214.41216727
  PAW double counting   =    104462.99612734  -103502.61643807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81927415
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28439468 eV

  energy without entropy =    -1176.28439468  energy(sigma->0) =    -1176.28439468
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3317: real time    0.3329
    SETDIJ:  cpu time    2.4164: real time    2.4390
     EDDAV:  cpu time   58.8957: real time   59.4918
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1209
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7669: real time   62.3868

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.4542142E-04  (-0.2557542E-04)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9823351 magnetization       0.0001312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.85119204
  -Hartree energ DENC   =    -26077.22970980
  -exchange      EXHF   =      2658.01506014
  -V(xc)+E(xc)   XCENC  =      3214.41145586
  PAW double counting   =    104462.81251310  -103502.43389424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82579600
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28444010 eV

  energy without entropy =    -1176.28444010  energy(sigma->0) =    -1176.28444010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    0.3176
    SETDIJ:  cpu time    2.4261: real time    2.4333
     EDDAV:  cpu time   58.0413: real time   59.8005
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.7854: real time   62.5523

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3400070E-05  (-0.2554261E-05)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9823351 magnetization       0.0001312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57924.85119204
  -Hartree energ DENC   =    -26077.22004409
  -exchange      EXHF   =      2658.01504357
  -V(xc)+E(xc)   XCENC  =      3214.41106845
  PAW double counting   =    104462.64785271  -103502.27001056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.83428443
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28444350 eV

  energy without entropy =    -1176.28444350  energy(sigma->0) =    -1176.28444350
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0891       2 -72.0747       3 -72.0758       4 -72.4806       5 -72.5172
       6 -72.0973       7 -72.4333       8 -72.4813       9 -72.0310      10 -72.0499
      11 -72.4188      12 -72.4937      13 -72.4308      14 -72.4969      15 -72.4553
      16 -72.4067      17 -72.4532      18 -72.4655      19 -72.3567      20 -72.4699
      21 -72.4716      22 -72.4665      23 -72.5174      24 -72.3644      25 -72.3739
      26 -72.4675      27 -72.0219      28 -72.4531      29 -72.4944      30 -72.4071
      31 -72.4531      32 -72.4994      33 -72.0495      34 -72.4028      35 -72.4298
      36 -63.8596      37 -64.1016      38 -64.1381      39 -64.1411      40 -64.1651
      41 -64.1780      42 -64.0817      43 -64.1049      44 -64.1123      45 -68.9172
      46 -63.8947      47 -64.6587      48 -64.2015      49 -64.1500      50 -64.1747
      51 -64.1360      52 -64.0948      53 -64.1178      54 -63.8648      55 -64.0818
      56 -64.1405      57 -64.1374      58 -64.1170      59 -64.1847      60 -64.1206
      61 -64.1031      62 -64.1645      63 -68.9175      64 -64.1297      65 -64.1958
      66 -64.6748      67 -64.1233      68 -64.1798      69 -63.8963      70 -64.0936
      71 -64.1493      72 -64.2015      73 -64.1465      74 -64.1356      75 -64.1740
      76 -64.1438      77 -64.1528      78 -64.1163      79 -64.0247      80 -64.0769
      81 -64.4216      82 -64.2415      83 -64.3207      84 -64.1978      85 -64.1678
      86 -64.1870      87 -63.9763      88 -64.0574      89 -64.0943      90 -64.1979
      91 -64.1128      92 -64.1758      93 -64.1264      94 -64.0873      95 -64.1505
      96 -64.1522      97 -64.0239      98 -64.1385      99 -64.4305     100 -63.9804
     101 -64.1976     102 -64.3190     103 -64.0931     104 -64.1821     105 -64.2479
     106 -64.0605     107 -64.1679
 
 
 
 E-fermi :   2.3970     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3969517871

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4899      1.00000
      2     -58.4795      1.00000
      3     -58.4664      1.00000
      4     -58.4655      1.00000
      5     -58.4606      1.00000
      6     -58.4561      1.00000
      7     -58.4444      1.00000
      8     -58.4440      1.00000
      9     -58.4431      1.00000
     10     -58.4384      1.00000
     11     -58.4360      1.00000
     12     -58.4310      1.00000
     13     -58.4307      1.00000
     14     -58.4146      1.00000
     15     -58.4135      1.00000
     16     -58.4117      1.00000
     17     -58.4097      1.00000
     18     -58.3982      1.00000
     19     -58.3943      1.00000
     20     -58.3928      1.00000
     21     -58.3917      1.00000
     22     -58.3897      1.00000
     23     -58.3657      1.00000
     24     -58.3624      1.00000
     25     -58.3404      1.00000
     26     -58.3335      1.00000
     27     -58.3272      1.00000
     28     -58.1255      1.00000
     29     -58.1249      1.00000
     30     -58.0961      1.00000
     31     -58.0897      1.00000
     32     -58.0685      1.00000
     33     -58.0612      1.00000
     34     -58.0333      1.00000
     35     -58.0309      1.00000
     36     -33.3133      1.00000
     37     -33.2902      1.00000
     38     -33.2785      1.00000
     39     -33.2608      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2336      1.00000
     43     -33.2292      1.00000
     44     -33.2096      1.00000
     45     -33.2086      1.00000
     46     -33.2048      1.00000
     47     -33.2034      1.00000
     48     -33.1995      1.00000
     49     -33.1916      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1601      1.00000
     54     -33.1496      1.00000
     55     -33.1399      1.00000
     56     -33.1329      1.00000
     57     -33.1222      1.00000
     58     -33.1180      1.00000
     59     -33.1160      1.00000
     60     -33.1129      1.00000
     61     -33.1084      1.00000
     62     -33.0982      1.00000
     63     -33.0918      1.00000
     64     -33.0903      1.00000
     65     -33.0858      1.00000
     66     -33.0827      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0637      1.00000
     72     -33.0520      1.00000
     73     -33.0508      1.00000
     74     -33.0485      1.00000
     75     -33.0448      1.00000
     76     -33.0389      1.00000
     77     -33.0373      1.00000
     78     -33.0331      1.00000
     79     -33.0295      1.00000
     80     -33.0270      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0143      1.00000
     84     -33.0111      1.00000
     85     -33.0073      1.00000
     86     -32.9992      1.00000
     87     -32.9972      1.00000
     88     -32.9923      1.00000
     89     -32.9915      1.00000
     90     -32.9869      1.00000
     91     -32.9781      1.00000
     92     -32.9706      1.00000
     93     -32.9663      1.00000
     94     -32.9596      1.00000
     95     -32.9570      1.00000
     96     -32.9482      1.00000
     97     -32.9476      1.00000
     98     -32.9431      1.00000
     99     -32.9417      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9228      1.00000
    103     -32.9177      1.00000
    104     -32.9147      1.00000
    105     -32.9129      1.00000
    106     -32.9044      1.00000
    107     -32.9030      1.00000
    108     -32.8997      1.00000
    109     -32.8882      1.00000
    110     -32.8866      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8776      1.00000
    114     -32.8689      1.00000
    115     -32.8640      1.00000
    116     -32.8579      1.00000
    117     -32.8563      1.00000
    118     -32.8491      1.00000
    119     -32.8439      1.00000
    120     -32.8177      1.00000
    121     -32.7916      1.00000
    122     -32.7715      1.00000
    123     -32.7694      1.00000
    124     -32.7652      1.00000
    125     -32.7161      1.00000
    126     -32.7139      1.00000
    127     -32.6993      1.00000
    128     -32.6930      1.00000
    129     -32.6915      1.00000
    130     -32.6831      1.00000
    131     -32.6781      1.00000
    132     -32.6744      1.00000
    133     -32.6715      1.00000
    134     -32.6634      1.00000
    135     -32.6385      1.00000
    136     -32.6316      1.00000
    137     -32.6162      1.00000
    138     -32.6027      1.00000
    139     -32.5714      1.00000
    140     -32.5641      1.00000
    141     -26.5903      1.00000
    142     -17.1677      1.00000
    143     -16.8089      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5830      1.00000
    148     -16.5729      1.00000
    149     -16.5222      1.00000
    150     -16.4998      1.00000
    151     -16.4670      1.00000
    152     -16.4273      1.00000
    153     -16.2790      1.00000
    154     -16.2368      1.00000
    155     -16.2199      1.00000
    156     -16.1222      1.00000
    157     -16.0990      1.00000
    158     -16.0507      1.00000
    159     -15.9798      1.00000
    160     -15.9698      1.00000
    161     -15.9612      1.00000
    162     -15.9529      1.00000
    163     -15.9526      1.00000
    164     -15.9453      1.00000
    165     -15.9085      1.00000
    166     -15.9068      1.00000
    167     -15.8972      1.00000
    168     -15.8829      1.00000
    169     -15.8723      1.00000
    170     -15.8648      1.00000
    171     -15.8554      1.00000
    172     -15.8468      1.00000
    173     -15.8413      1.00000
    174     -15.8296      1.00000
    175     -15.8103      1.00000
    176     -15.8062      1.00000
    177     -15.7808      1.00000
    178     -15.7515      1.00000
    179     -15.6980      1.00000
    180     -15.6667      1.00000
    181     -15.6603      1.00000
    182     -15.6472      1.00000
    183     -15.6398      1.00000
    184     -15.6324      1.00000
    185     -15.6284      1.00000
    186     -15.6058      1.00000
    187     -15.5778      1.00000
    188     -15.5616      1.00000
    189     -15.5541      1.00000
    190     -15.5428      1.00000
    191     -15.5308      1.00000
    192     -15.5260      1.00000
    193     -15.5154      1.00000
    194     -15.4981      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4647      1.00000
    198     -15.4584      1.00000
    199     -15.4468      1.00000
    200     -15.4380      1.00000
    201     -15.4290      1.00000
    202     -15.4102      1.00000
    203     -15.4007      1.00000
    204     -15.3715      1.00000
    205     -15.3471      1.00000
    206     -15.3327      1.00000
    207     -15.3021      1.00000
    208     -15.1688      1.00000
    209     -15.1048      1.00000
    210     -15.0722      1.00000
    211     -15.0442      1.00000
    212     -13.2805      1.00000
    213      -6.4721      1.00000
    214      -6.1027      1.00000
    215      -4.3120      1.00000
    216      -3.0495      1.00000
    217      -3.0160      1.00000
    218      -3.0146      1.00000
    219      -2.9841      1.00000
    220      -2.9780      1.00000
    221      -2.9677      1.00000
    222      -2.9657      1.00000
    223      -2.9558      1.00000
    224      -2.9229      1.00000
    225      -2.9031      1.00000
    226      -2.9007      1.00000
    227      -2.8873      1.00000
    228      -2.8484      1.00000
    229      -2.8463      1.00000
    230      -2.8413      1.00000
    231      -2.8021      1.00000
    232      -2.7696      1.00000
    233      -2.7469      1.00000
    234      -2.7317      1.00000
    235      -2.6412      1.00000
    236      -2.5120      1.00000
    237      -2.5016      1.00000
    238      -2.4302      1.00000
    239      -2.3736      1.00000
    240      -2.3702      1.00000
    241      -2.3245      1.00000
    242      -2.3185      1.00000
    243      -2.2632      1.00000
    244      -2.1696      1.00000
    245      -2.1484      1.00000
    246      -2.1340      1.00000
    247      -2.0919      1.00000
    248      -1.9851      1.00000
    249      -1.9802      1.00000
    250      -1.9782      1.00000
    251      -1.9329      1.00000
    252      -1.9293      1.00000
    253      -1.9204      1.00000
    254      -1.9122      1.00000
    255      -1.9073      1.00000
    256      -1.9028      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8651      1.00000
    260      -1.8569      1.00000
    261      -1.8312      1.00000
    262      -1.8115      1.00000
    263      -1.7807      1.00000
    264      -1.7790      1.00000
    265      -1.7609      1.00000
    266      -1.7431      1.00000
    267      -1.7185      1.00000
    268      -1.7106      1.00000
    269      -1.7018      1.00000
    270      -1.6630      1.00000
    271      -1.6513      1.00000
    272      -1.6409      1.00000
    273      -1.6403      1.00000
    274      -1.6080      1.00000
    275      -1.5947      1.00000
    276      -1.5752      1.00000
    277      -1.5634      1.00000
    278      -1.4591      1.00000
    279      -1.4379      1.00000
    280      -1.4229      1.00000
    281      -1.4127      1.00000
    282      -1.3611      1.00000
    283      -1.3539      1.00000
    284      -1.3190      1.00000
    285      -1.2960      1.00000
    286      -1.2915      1.00000
    287      -1.2611      1.00000
    288      -1.2557      1.00000
    289      -1.2306      1.00000
    290      -1.2231      1.00000
    291      -1.2166      1.00000
    292      -1.2104      1.00000
    293      -1.1824      1.00000
    294      -1.1739      1.00000
    295      -1.1553      1.00000
    296      -1.1467      1.00000
    297      -1.1288      1.00000
    298      -1.1244      1.00000
    299      -1.1093      1.00000
    300      -1.0996      1.00000
    301      -1.0816      1.00000
    302      -1.0782      1.00000
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    304      -1.0539      1.00000
    305      -1.0374      1.00000
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    400       1.4242      1.00000
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    406       1.5461      1.00000
    407       1.5605      1.00000
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    409       1.6223      1.00000
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    411       1.6626      1.00000
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    426       2.1572      1.00000
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    438       6.9771      0.00000
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    440       7.0575      0.00000
    441       7.0898      0.00000
    442       7.0939      0.00000
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    465       7.3990      0.00000
    466       7.4259      0.00000
    467       7.4326      0.00000
    468       7.4416      0.00000
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    470       7.4704      0.00000
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    472       7.5083      0.00000
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    498       7.9675      0.00000
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    500       7.9932      0.00000
    501       8.0177      0.00000
    502       8.0417      0.00000
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    504       8.1058      0.00000
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    526       8.7340      0.00000
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    528       8.8455      0.00000
    529       8.8782      0.00000
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    560      10.0131      0.00000
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    565      10.1610      0.00000
    566      10.1971      0.00000
    567      10.2141      0.00000
    568      10.2283      0.00000
 Fermi energy:         2.3969517871

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4900      1.00000
      2     -58.4795      1.00000
      3     -58.4664      1.00000
      4     -58.4655      1.00000
      5     -58.4606      1.00000
      6     -58.4561      1.00000
      7     -58.4444      1.00000
      8     -58.4440      1.00000
      9     -58.4432      1.00000
     10     -58.4383      1.00000
     11     -58.4360      1.00000
     12     -58.4310      1.00000
     13     -58.4307      1.00000
     14     -58.4146      1.00000
     15     -58.4135      1.00000
     16     -58.4117      1.00000
     17     -58.4097      1.00000
     18     -58.3987      1.00000
     19     -58.3943      1.00000
     20     -58.3928      1.00000
     21     -58.3917      1.00000
     22     -58.3892      1.00000
     23     -58.3658      1.00000
     24     -58.3623      1.00000
     25     -58.3403      1.00000
     26     -58.3335      1.00000
     27     -58.3272      1.00000
     28     -58.1263      1.00000
     29     -58.1241      1.00000
     30     -58.0975      1.00000
     31     -58.0883      1.00000
     32     -58.0698      1.00000
     33     -58.0600      1.00000
     34     -58.0331      1.00000
     35     -58.0310      1.00000
     36     -33.3133      1.00000
     37     -33.2902      1.00000
     38     -33.2785      1.00000
     39     -33.2608      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2336      1.00000
     43     -33.2292      1.00000
     44     -33.2096      1.00000
     45     -33.2086      1.00000
     46     -33.2048      1.00000
     47     -33.2034      1.00000
     48     -33.1995      1.00000
     49     -33.1916      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1601      1.00000
     54     -33.1496      1.00000
     55     -33.1399      1.00000
     56     -33.1329      1.00000
     57     -33.1222      1.00000
     58     -33.1180      1.00000
     59     -33.1160      1.00000
     60     -33.1129      1.00000
     61     -33.1084      1.00000
     62     -33.0982      1.00000
     63     -33.0918      1.00000
     64     -33.0903      1.00000
     65     -33.0858      1.00000
     66     -33.0828      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0637      1.00000
     72     -33.0520      1.00000
     73     -33.0508      1.00000
     74     -33.0485      1.00000
     75     -33.0448      1.00000
     76     -33.0389      1.00000
     77     -33.0373      1.00000
     78     -33.0331      1.00000
     79     -33.0294      1.00000
     80     -33.0270      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0143      1.00000
     84     -33.0111      1.00000
     85     -33.0074      1.00000
     86     -32.9992      1.00000
     87     -32.9971      1.00000
     88     -32.9922      1.00000
     89     -32.9916      1.00000
     90     -32.9869      1.00000
     91     -32.9781      1.00000
     92     -32.9706      1.00000
     93     -32.9663      1.00000
     94     -32.9596      1.00000
     95     -32.9570      1.00000
     96     -32.9482      1.00000
     97     -32.9476      1.00000
     98     -32.9431      1.00000
     99     -32.9417      1.00000
    100     -32.9352      1.00000
    101     -32.9299      1.00000
    102     -32.9228      1.00000
    103     -32.9177      1.00000
    104     -32.9147      1.00000
    105     -32.9128      1.00000
    106     -32.9044      1.00000
    107     -32.9030      1.00000
    108     -32.8996      1.00000
    109     -32.8882      1.00000
    110     -32.8866      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8776      1.00000
    114     -32.8692      1.00000
    115     -32.8637      1.00000
    116     -32.8579      1.00000
    117     -32.8563      1.00000
    118     -32.8491      1.00000
    119     -32.8439      1.00000
    120     -32.8177      1.00000
    121     -32.7920      1.00000
    122     -32.7715      1.00000
    123     -32.7694      1.00000
    124     -32.7649      1.00000
    125     -32.7159      1.00000
    126     -32.7142      1.00000
    127     -32.6999      1.00000
    128     -32.6931      1.00000
    129     -32.6909      1.00000
    130     -32.6833      1.00000
    131     -32.6779      1.00000
    132     -32.6745      1.00000
    133     -32.6713      1.00000
    134     -32.6633      1.00000
    135     -32.6385      1.00000
    136     -32.6316      1.00000
    137     -32.6162      1.00000
    138     -32.6027      1.00000
    139     -32.5707      1.00000
    140     -32.5647      1.00000
    141     -26.5899      1.00000
    142     -17.1677      1.00000
    143     -16.8088      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5830      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4998      1.00000
    151     -16.4672      1.00000
    152     -16.4271      1.00000
    153     -16.2789      1.00000
    154     -16.2369      1.00000
    155     -16.2199      1.00000
    156     -16.1223      1.00000
    157     -16.0990      1.00000
    158     -16.0508      1.00000
    159     -15.9797      1.00000
    160     -15.9698      1.00000
    161     -15.9612      1.00000
    162     -15.9537      1.00000
    163     -15.9517      1.00000
    164     -15.9453      1.00000
    165     -15.9085      1.00000
    166     -15.9067      1.00000
    167     -15.8972      1.00000
    168     -15.8828      1.00000
    169     -15.8723      1.00000
    170     -15.8649      1.00000
    171     -15.8554      1.00000
    172     -15.8469      1.00000
    173     -15.8411      1.00000
    174     -15.8297      1.00000
    175     -15.8105      1.00000
    176     -15.8060      1.00000
    177     -15.7807      1.00000
    178     -15.7515      1.00000
    179     -15.6981      1.00000
    180     -15.6667      1.00000
    181     -15.6603      1.00000
    182     -15.6471      1.00000
    183     -15.6398      1.00000
    184     -15.6323      1.00000
    185     -15.6286      1.00000
    186     -15.6058      1.00000
    187     -15.5778      1.00000
    188     -15.5615      1.00000
    189     -15.5540      1.00000
    190     -15.5430      1.00000
    191     -15.5306      1.00000
    192     -15.5261      1.00000
    193     -15.5154      1.00000
    194     -15.4980      1.00000
    195     -15.4834      1.00000
    196     -15.4760      1.00000
    197     -15.4647      1.00000
    198     -15.4583      1.00000
    199     -15.4468      1.00000
    200     -15.4380      1.00000
    201     -15.4289      1.00000
    202     -15.4105      1.00000
    203     -15.4007      1.00000
    204     -15.3715      1.00000
    205     -15.3470      1.00000
    206     -15.3328      1.00000
    207     -15.3022      1.00000
    208     -15.1694      1.00000
    209     -15.1059      1.00000
    210     -15.0723      1.00000
    211     -15.0431      1.00000
    212     -13.2798      1.00000
    213      -6.4778      1.00000
    214      -6.1037      1.00000
    215      -4.3025      1.00000
    216      -3.0495      1.00000
    217      -3.0159      1.00000
    218      -3.0146      1.00000
    219      -2.9844      1.00000
    220      -2.9780      1.00000
    221      -2.9676      1.00000
    222      -2.9659      1.00000
    223      -2.9558      1.00000
    224      -2.9230      1.00000
    225      -2.9031      1.00000
    226      -2.9007      1.00000
    227      -2.8873      1.00000
    228      -2.8484      1.00000
    229      -2.8462      1.00000
    230      -2.8413      1.00000
    231      -2.8022      1.00000
    232      -2.7696      1.00000
    233      -2.7471      1.00000
    234      -2.7315      1.00000
    235      -2.6412      1.00000
    236      -2.5127      1.00000
    237      -2.5010      1.00000
    238      -2.4303      1.00000
    239      -2.3736      1.00000
    240      -2.3700      1.00000
    241      -2.3243      1.00000
    242      -2.3186      1.00000
    243      -2.2629      1.00000
    244      -2.1697      1.00000
    245      -2.1486      1.00000
    246      -2.1335      1.00000
    247      -2.0923      1.00000
    248      -1.9846      1.00000
    249      -1.9801      1.00000
    250      -1.9784      1.00000
    251      -1.9329      1.00000
    252      -1.9292      1.00000
    253      -1.9206      1.00000
    254      -1.9123      1.00000
    255      -1.9068      1.00000
    256      -1.9027      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8651      1.00000
    260      -1.8569      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7809      1.00000
    264      -1.7787      1.00000
    265      -1.7609      1.00000
    266      -1.7430      1.00000
    267      -1.7185      1.00000
    268      -1.7107      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6512      1.00000
    272      -1.6408      1.00000
    273      -1.6398      1.00000
    274      -1.6081      1.00000
    275      -1.5946      1.00000
    276      -1.5749      1.00000
    277      -1.5640      1.00000
    278      -1.4596      1.00000
    279      -1.4375      1.00000
    280      -1.4232      1.00000
    281      -1.4125      1.00000
    282      -1.3609      1.00000
    283      -1.3542      1.00000
    284      -1.3190      1.00000
    285      -1.2959      1.00000
    286      -1.2916      1.00000
    287      -1.2610      1.00000
    288      -1.2558      1.00000
    289      -1.2305      1.00000
    290      -1.2233      1.00000
    291      -1.2163      1.00000
    292      -1.2107      1.00000
    293      -1.1824      1.00000
    294      -1.1739      1.00000
    295      -1.1551      1.00000
    296      -1.1469      1.00000
    297      -1.1277      1.00000
    298      -1.1256      1.00000
    299      -1.1089      1.00000
    300      -1.0999      1.00000
    301      -1.0820      1.00000
    302      -1.0778      1.00000
    303      -1.0627      1.00000
    304      -1.0542      1.00000
    305      -1.0377      1.00000
    306      -1.0207      1.00000
    307      -1.0198      1.00000
    308      -0.9943      1.00000
    309      -0.9733      1.00000
    310      -0.9555      1.00000
    311      -0.9524      1.00000
    312      -0.9490      1.00000
    313      -0.9481      1.00000
    314      -0.9122      1.00000
    315      -0.9076      1.00000
    316      -0.8993      1.00000
    317      -0.8393      1.00000
    318      -0.8175      1.00000
    319      -0.7976      1.00000
    320      -0.7551      1.00000
    321      -0.7129      1.00000
    322      -0.7094      1.00000
    323      -0.6318      1.00000
    324      -0.5979      1.00000
    325      -0.5485      1.00000
    326      -0.5279      1.00000
    327      -0.4909      1.00000
    328      -0.3457      1.00000
    329      -0.2862      1.00000
    330      -0.2361      1.00000
    331      -0.2195      1.00000
    332      -0.2012      1.00000
    333      -0.1668      1.00000
    334      -0.1360      1.00000
    335      -0.1251      1.00000
    336      -0.1026      1.00000
    337      -0.1009      1.00000
    338      -0.0850      1.00000
    339      -0.0670      1.00000
    340      -0.0466      1.00000
    341      -0.0407      1.00000
    342      -0.0338      1.00000
    343      -0.0268      1.00000
    344      -0.0157      1.00000
    345       0.0605      1.00000
    346       0.0722      1.00000
    347       0.1163      1.00000
    348       0.1423      1.00000
    349       0.1698      1.00000
    350       0.2878      1.00000
    351       0.3354      1.00000
    352       0.3539      1.00000
    353       0.3798      1.00000
    354       0.4028      1.00000
    355       0.4132      1.00000
    356       0.4451      1.00000
    357       0.4615      1.00000
    358       0.4901      1.00000
    359       0.4921      1.00000
    360       0.5386      1.00000
    361       0.5502      1.00000
    362       0.5594      1.00000
    363       0.5931      1.00000
    364       0.6288      1.00000
    365       0.6492      1.00000
    366       0.6673      1.00000
    367       0.6886      1.00000
    368       0.7169      1.00000
    369       0.7247      1.00000
    370       0.7489      1.00000
    371       0.7808      1.00000
    372       0.7999      1.00000
    373       0.8277      1.00000
    374       0.8451      1.00000
    375       0.9292      1.00000
    376       0.9351      1.00000
    377       0.9914      1.00000
    378       1.0336      1.00000
    379       1.0661      1.00000
    380       1.0769      1.00000
    381       1.0874      1.00000
    382       1.1343      1.00000
    383       1.1610      1.00000
    384       1.1836      1.00000
    385       1.1938      1.00000
    386       1.2211      1.00000
    387       1.2457      1.00000
    388       1.2644      1.00000
    389       1.2975      1.00000
    390       1.2987      1.00000
    391       1.3125      1.00000
    392       1.3241      1.00000
    393       1.3644      1.00000
    394       1.3703      1.00000
    395       1.3719      1.00000
    396       1.3917      1.00000
    397       1.3944      1.00000
    398       1.4006      1.00000
    399       1.4159      1.00000
    400       1.4233      1.00000
    401       1.4393      1.00000
    402       1.4453      1.00000
    403       1.4512      1.00000
    404       1.4856      1.00000
    405       1.5104      1.00000
    406       1.5461      1.00000
    407       1.5624      1.00000
    408       1.5912      1.00000
    409       1.6225      1.00000
    410       1.6484      1.00000
    411       1.6631      1.00000
    412       1.6781      1.00000
    413       1.7792      1.00000
    414       1.8633      1.00000
    415       1.9051      1.00000
    416       1.9421      1.00000
    417       1.9612      1.00000
    418       1.9757      1.00000
    419       1.9840      1.00000
    420       1.9899      1.00000
    421       2.0073      1.00000
    422       2.0261      1.00000
    423       2.0856      1.00000
    424       2.1322      1.00000
    425       2.1389      1.00000
    426       2.1578      1.00000
    427       5.0403      0.00000
    428       6.0196      0.00000
    429       6.3596      0.00000
    430       6.4571      0.00000
    431       6.7506      0.00000
    432       6.8927      0.00000
    433       6.9076      0.00000
    434       6.9262      0.00000
    435       6.9502      0.00000
    436       6.9595      0.00000
    437       6.9662      0.00000
    438       6.9771      0.00000
    439       6.9917      0.00000
    440       7.0575      0.00000
    441       7.0898      0.00000
    442       7.0946      0.00000
    443       7.1002      0.00000
    444       7.1127      0.00000
    445       7.1156      0.00000
    446       7.1326      0.00000
    447       7.1384      0.00000
    448       7.1532      0.00000
    449       7.1551      0.00000
    450       7.1754      0.00000
    451       7.1896      0.00000
    452       7.1988      0.00000
    453       7.2086      0.00000
    454       7.2274      0.00000
    455       7.2622      0.00000
    456       7.2668      0.00000
    457       7.2738      0.00000
    458       7.2766      0.00000
    459       7.2900      0.00000
    460       7.3062      0.00000
    461       7.3247      0.00000
    462       7.3526      0.00000
    463       7.3599      0.00000
    464       7.3887      0.00000
    465       7.3988      0.00000
    466       7.4259      0.00000
    467       7.4327      0.00000
    468       7.4415      0.00000
    469       7.4662      0.00000
    470       7.4708      0.00000
    471       7.4876      0.00000
    472       7.5087      0.00000
    473       7.5117      0.00000
    474       7.5397      0.00000
    475       7.5547      0.00000
    476       7.5613      0.00000
    477       7.5752      0.00000
    478       7.5957      0.00000
    479       7.6046      0.00000
    480       7.6099      0.00000
    481       7.6223      0.00000
    482       7.6274      0.00000
    483       7.6648      0.00000
    484       7.6745      0.00000
    485       7.6901      0.00000
    486       7.7195      0.00000
    487       7.7378      0.00000
    488       7.7638      0.00000
    489       7.7794      0.00000
    490       7.8680      0.00000
    491       7.8749      0.00000
    492       7.8794      0.00000
    493       7.8859      0.00000
    494       7.9110      0.00000
    495       7.9181      0.00000
    496       7.9526      0.00000
    497       7.9629      0.00000
    498       7.9673      0.00000
    499       7.9820      0.00000
    500       7.9931      0.00000
    501       8.0174      0.00000
    502       8.0418      0.00000
    503       8.0576      0.00000
    504       8.1054      0.00000
    505       8.1681      0.00000
    506       8.2444      0.00000
    507       8.2812      0.00000
    508       8.2877      0.00000
    509       8.3017      0.00000
    510       8.3433      0.00000
    511       8.3449      0.00000
    512       8.3792      0.00000
    513       8.3828      0.00000
    514       8.3874      0.00000
    515       8.4077      0.00000
    516       8.4291      0.00000
    517       8.4594      0.00000
    518       8.4744      0.00000
    519       8.4833      0.00000
    520       8.5052      0.00000
    521       8.5758      0.00000
    522       8.5946      0.00000
    523       8.5965      0.00000
    524       8.6549      0.00000
    525       8.6606      0.00000
    526       8.7341      0.00000
    527       8.8286      0.00000
    528       8.8455      0.00000
    529       8.8784      0.00000
    530       8.9013      0.00000
    531       8.9495      0.00000
    532       8.9827      0.00000
    533       9.0096      0.00000
    534       9.0263      0.00000
    535       9.0546      0.00000
    536       9.1119      0.00000
    537       9.1546      0.00000
    538       9.1920      0.00000
    539       9.1949      0.00000
    540       9.2215      0.00000
    541       9.2337      0.00000
    542       9.2628      0.00000
    543       9.2733      0.00000
    544       9.3515      0.00000
    545       9.3629      0.00000
    546       9.4990      0.00000
    547       9.5308      0.00000
    548       9.6915      0.00000
    549       9.7133      0.00000
    550       9.7860      0.00000
    551       9.8229      0.00000
    552       9.8249      0.00000
    553       9.8511      0.00000
    554       9.8890      0.00000
    555       9.9013      0.00000
    556       9.9194      0.00000
    557       9.9378      0.00000
    558       9.9634      0.00000
    559       9.9836      0.00000
    560      10.0128      0.00000
    561      10.0653      0.00000
    562      10.0679      0.00000
    563      10.0947      0.00000
    564      10.1436      0.00000
    565      10.1606      0.00000
    566      10.1970      0.00000
    567      10.2146      0.00000
    568      10.2284      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.008  -0.315   0.031  -0.323   0.192
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.003  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.057  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.163  -0.071   0.082   0.585   0.177  -1.889   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.299  -0.601  -0.052  -1.331   0.043  -2.675   0.374
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.057  -0.010   0.082  -0.601   8.546   0.056   0.524  -0.057   0.371  -5.566
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.056   3.255   0.057  -0.373   0.031  -0.038
 -0.032  -0.315   0.093   0.062  -0.003   0.453   0.301  -0.015   0.177  -1.331   0.524   0.057  10.448  -0.121   0.866  -0.362
  0.003   0.031  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.043  -0.057  -0.373  -0.121   1.132  -0.027   0.040
 -0.034  -0.323   0.071  -0.003  -0.002   0.290   0.019  -0.007   0.042  -2.675   0.371   0.031   0.866  -0.027   1.691  -0.243
  0.014   0.192  -0.036  -0.015   0.001  -0.132  -0.035   0.006  -0.056   0.374  -5.566  -0.038  -0.362   0.040  -0.243   3.668
  0.000  -0.006  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.038  -2.068  -0.038   0.242  -0.019   0.027
  0.028   0.199  -0.079  -0.055   0.003  -0.287  -0.207   0.010  -0.121   0.863  -0.364  -0.038  -6.926   0.084  -0.580   0.257
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.314   1.673  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.337   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.191
   21        2.233   6.326   1.631  10.191
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.169
   29        2.230   6.321   1.627  10.178
   30        2.232   6.303   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.346   0.000   4.965
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.343   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.122
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.567   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.551   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.832 476.298  57.817 725.947



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1190: real time    0.1222
    FORLOC:  cpu time    0.0333: real time    0.0335
    FORHF :  cpu time  114.1314: real time  116.1577
    FORNL :  cpu time    0.7864: real time    0.7866
    STRESS:  cpu time    2.4869: real time    2.5802
    FORCOR:  cpu time    0.3436: real time    0.3464
    FORHAR:  cpu time    0.0454: real time    0.0458
    MIXING:  cpu time    0.0014: real time    0.0014
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.02823-21477.96516-14969.37803   210.96929   312.45944   305.57969
  Hartree  7278.22067  7280.54708 11518.44247    88.76488   194.13400   190.57680
  E(xc)   -3311.05111 -3311.05671 -3309.94507     0.37573     0.23029     0.22125
  Local     -82.40639   -85.37399-10778.45702  -276.31756  -498.50468  -488.32915
  n-local -1039.52686 -1039.39425 -1036.41226    -2.49041    -2.46276    -2.49832
  augment  2306.34705  2306.29867  2302.15224    -1.31582     0.28507     0.29998
  Kinetic 15836.39289 15836.28182 15789.64209   -19.27753    -4.03368    -3.70446
  Fock    -2681.57095 -2681.41346 -2681.33332    -0.66760    -1.04443    -1.04073
  -------------------------------------------------------------------------------------
  Total      -2.37970    -2.83276     3.95433     0.04098     1.06325     1.10506
  in kB      -3.10525    -3.69644     5.15996     0.05347     1.38742     1.44198
  external pressure =       -0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.882E+02 -.402E+01   0.115E+02 -.890E+02 0.431E+01   0.842E-01 -.268E+01 -.541E+00   -.404E-02 0.238E-02 0.752E-03
   0.153E+02 -.192E+03 0.165E+02   -.155E+02 0.190E+03 -.179E+02   -.514E-01 -.206E+01 -.158E+01   0.389E-02 0.320E-04 -.356E-02
   0.191E+03 -.153E+02 -.180E+02   -.188E+03 0.155E+02 0.195E+02   0.203E+01 0.447E-01 0.155E+01   0.700E-02 0.405E-02 0.241E-02
   0.312E+02 0.532E+02 0.195E+01   -.313E+02 -.532E+02 -.193E+01   0.596E-01 -.930E-02 0.104E+00   0.284E-02 -.595E-03 -.378E-04
   0.444E+02 -.445E+02 0.374E+00   -.442E+02 0.443E+02 -.395E+00   0.328E+00 -.282E+00 0.371E-01   0.199E-02 0.253E-02 0.157E-02
   -.894E+02 0.103E+02 0.193E+01   0.902E+02 -.103E+02 -.234E+01   0.259E+01 -.428E-01 0.488E+00   -.292E-02 0.205E-02 0.226E-04
   -.177E+02 0.159E+02 0.905E+00   0.180E+02 -.161E+02 -.896E+00   0.302E+00 -.297E+00 0.410E-01   -.174E-02 0.596E-02 0.161E-02
   -.528E+02 -.303E+02 -.121E+01   0.528E+02 0.304E+02 0.118E+01   0.458E-01 0.169E-01 -.552E-01   -.116E-02 -.120E-03 -.157E-02
   0.150E+02 0.105E+02 -.294E+03   -.155E+02 -.976E+01 0.292E+03   -.357E+00 0.154E+01 -.155E+01   0.363E-02 0.360E-02 -.142E-02
   -.124E+01 0.793E+02 -.148E+03   0.110E+01 -.812E+02 0.150E+03   -.606E-01 -.167E+01 0.118E+01   -.508E-02 0.291E-02 -.974E-03
   -.508E+00 -.105E+03 -.413E+02   0.251E+00 0.102E+03 0.403E+02   -.227E+00 -.232E+01 -.140E+00   0.138E-02 0.370E-02 0.283E-02
   0.456E+02 -.304E+02 -.447E+02   -.456E+02 0.304E+02 0.449E+02   -.154E+00 0.119E-01 0.143E+00   -.106E-03 -.256E-02 0.183E-02
   0.432E+02 0.295E+02 -.618E+02   -.434E+02 -.296E+02 0.615E+02   -.111E-01 -.156E+00 -.340E+00   0.753E-03 -.523E-04 0.818E-04
   0.235E+02 0.470E+01 -.181E+02   -.234E+02 -.470E+01 0.181E+02   0.650E-02 -.966E-01 -.250E-01   0.520E-02 0.391E-03 0.963E-03
   -.475E+02 -.210E+02 -.295E+02   0.474E+02 0.210E+02 0.300E+02   -.527E-03 -.690E-02 0.356E+00   -.655E-02 0.272E-03 0.618E-02
   -.204E+02 0.217E+02 -.322E+02   0.206E+02 -.218E+02 0.320E+02   0.151E+00 -.136E+00 -.112E+00   -.743E-02 0.152E-02 -.903E-03
   -.253E+02 0.157E-01 -.104E+02   0.253E+02 -.258E-02 0.105E+02   -.104E+00 -.108E+00 0.141E+00   -.113E-02 0.360E-02 -.117E-02
   0.297E+02 -.305E+02 -.310E-02   -.289E+02 0.297E+02 -.438E-02   0.600E+00 -.611E+00 -.356E-01   -.645E-03 -.212E-02 0.530E-02
   -.905E+00 0.192E+02 0.584E+01   0.342E+00 -.183E+02 -.543E+01   -.934E+00 0.593E+00 0.280E+00   0.585E-02 0.557E-03 0.310E-05
   0.240E+02 -.460E+01 -.530E+01   -.239E+02 0.453E+01 0.526E+01   0.917E-01 -.119E+00 0.686E-01   0.339E-02 0.786E-02 0.145E-02
   0.642E+01 -.237E+02 0.417E+01   -.637E+01 0.236E+02 -.411E+01   0.136E+00 -.701E-01 -.163E+00   -.143E-02 -.193E-02 -.671E-03
   0.235E+01 0.227E+02 0.182E+02   -.247E+01 -.224E+02 -.180E+02   -.155E+00 0.171E+00 0.175E+00   -.368E-03 0.280E-02 0.221E-02
   0.196E+01 -.722E+00 0.267E+00   -.185E+01 0.614E+00 -.255E+00   0.110E+00 -.429E-01 0.195E-01   0.422E-02 -.187E-02 -.237E-02
   -.179E+02 -.787E+00 -.534E+01   0.170E+02 0.135E+01 0.492E+01   -.619E+00 0.809E+00 -.275E+00   -.399E-02 -.175E-02 0.551E-02
   -.288E+01 0.317E+01 0.184E+00   0.311E+01 -.341E+01 -.191E+00   0.134E+00 -.219E+00 0.278E-02   -.388E-02 -.382E-02 -.121E-02
   -.214E+02 -.232E+01 -.177E+02   0.212E+02 0.240E+01 0.175E+02   -.148E+00 0.378E-01 -.161E+00   0.284E-02 -.255E-02 -.298E-02
   -.111E+02 -.150E+02 0.294E+03   0.103E+02 0.155E+02 -.291E+03   -.147E+01 0.319E+00 0.147E+01   0.133E-02 0.537E-02 -.373E-02
   0.205E+02 0.485E+02 0.309E+02   -.205E+02 -.485E+02 -.313E+02   0.387E-01 0.352E-02 -.359E+00   0.174E-02 -.361E-02 0.943E-03
   0.291E+02 -.459E+02 0.457E+02   -.291E+02 0.459E+02 -.459E+02   -.479E-01 0.102E+00 -.124E+00   0.452E-02 0.189E-02 -.325E-03
   0.109E+03 0.494E+00 0.406E+02   -.106E+03 -.254E+00 -.397E+02   0.244E+01 0.218E+00 0.928E-01   0.335E-02 -.340E-02 -.119E-02
   -.654E+00 0.252E+02 0.103E+02   0.655E+00 -.252E+02 -.103E+02   0.118E+00 0.506E-01 -.130E+00   -.138E-02 0.755E-03 0.158E-02
   -.532E+01 -.246E+02 0.175E+02   0.533E+01 0.245E+02 -.175E+02   0.415E-01 -.117E+00 -.357E-02   -.482E-03 0.216E-02 -.370E-02
   -.824E+02 0.179E+01 0.147E+03   0.843E+02 -.164E+01 -.148E+03   0.166E+01 0.759E-01 -.124E+01   -.813E-02 -.308E-02 -.200E-03
   -.215E+02 0.204E+02 0.319E+02   0.216E+02 -.206E+02 -.317E+02   0.262E+00 -.183E+00 0.712E-01   0.620E-03 -.567E-03 -.248E-02
   -.298E+02 -.397E+02 0.629E+02   0.299E+02 0.398E+02 -.626E+02   0.138E+00 0.102E+00 0.398E+00   -.452E-02 -.168E-02 0.394E-03
   0.951E+01 0.851E+01 -.135E+03   -.984E+01 -.758E+01 0.139E+03   0.290E+00 -.805E+00 -.361E+01   0.827E-03 -.200E-02 -.947E-03
   0.114E+01 0.922E+02 0.769E+02   -.125E+01 -.101E+03 -.840E+02   0.910E-01 0.787E+01 0.619E+01   0.523E-04 0.679E-03 0.296E-02
   0.913E+01 -.375E+02 0.678E+02   -.911E+01 0.351E+02 -.761E+02   -.235E-01 0.207E+01 0.722E+01   0.286E-03 -.367E-02 0.228E-02
   0.507E+02 -.392E+01 0.632E+02   -.518E+02 0.388E+01 -.708E+02   0.102E+01 0.347E-01 0.658E+01   0.745E-03 0.113E-05 0.438E-02
   0.115E+02 0.183E+02 0.860E+02   -.112E+02 -.189E+02 -.932E+02   -.231E+00 0.520E+00 0.627E+01   0.508E-02 0.131E-02 0.316E-02
   0.784E+01 -.990E+01 0.882E+02   -.694E+01 0.970E+01 -.956E+02   -.794E+00 0.178E+00 0.642E+01   0.547E-02 0.177E-02 0.243E-02
   -.315E+02 0.459E+01 0.730E+02   0.316E+02 -.465E+01 -.799E+02   -.278E-01 0.513E-01 0.606E+01   -.827E-03 0.546E-03 0.363E-02
   -.110E+02 0.142E+02 0.941E+02   0.110E+02 -.149E+02 -.101E+03   -.218E-01 0.568E+00 0.643E+01   -.801E-03 0.250E-02 0.123E-02
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   0.170E+02 -.277E+01 0.650E+02   -.187E+02 0.310E+01 -.700E+02   0.148E+01 -.289E+00 0.430E+01   -.362E-02 0.481E-03 -.944E-03
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   0.190E+02 0.719E+01 0.116E+03   -.208E+02 -.705E+01 -.125E+03   0.160E+01 -.109E+00 0.773E+01   -.151E-02 -.978E-03 0.114E-02
   0.106E+01 0.556E+01 0.993E+02   -.752E+00 -.595E+01 -.107E+03   -.281E+00 0.352E+00 0.653E+01   0.697E-02 -.974E-03 0.185E-02
   -.541E+01 -.593E+01 0.733E+02   0.473E+01 0.579E+01 -.781E+02   0.587E+00 0.136E+00 0.417E+01   -.254E-02 -.331E-02 0.139E-02
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   -.919E+01 0.471E+01 0.909E+02   0.915E+01 -.516E+01 -.975E+02   0.364E-01 0.384E+00 0.579E+01   -.190E-02 0.834E-04 -.198E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.276E+02 -.494E+00   -.782E-12 -.462E-13 0.155E-11   -.108E+02 0.110E+02 0.838E-01   0.145E-02 0.117E-01 0.223E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02258      5.49238      2.37741         0.004441      0.002422      0.000448
      0.01340      9.19734      2.42636        -0.003614     -0.002821     -0.001052
      4.03661      1.89550      2.34675         0.003225     -0.001110      0.002326
      3.79156      5.65532      2.39347        -0.007764      0.000413     -0.000303
      3.79963      9.43279      2.38994        -0.000162     -0.003932     -0.001448
      7.73392      1.89244      2.39611         0.001789     -0.002698      0.001447
      7.58524      5.64944      2.39138        -0.000030     -0.002669      0.000329
      7.57838      9.44518      2.38610        -0.000239      0.000340      0.003488
     11.27863      0.04115      9.31495        -0.003286     -0.005227      0.001688
     11.29881      3.59785      0.06772        -0.000621     -0.004226      0.003427
     -0.01405      7.46431     -0.01328        -0.001084     -0.002013     -0.002208
      3.77739     -0.00129     -0.00720        -0.000221      0.001683     -0.002870
      3.76906      3.77605      9.56089         0.002669      0.000183     -0.005075
      3.78451      7.55044      0.00392        -0.000245      0.000293     -0.000621
      7.53238      0.00612      0.00189         0.004653     -0.000731     -0.005649
      7.56193      3.77152     -0.00988         0.002787      0.000072      0.000361
      7.55082      7.55076      0.01040         0.003422     -0.001241      0.007483
      1.95918     11.26616      7.17732         0.003622      0.000252     -0.000037
      1.83539      3.87798      7.25364        -0.003529      0.001784      0.000353
      1.89857      7.56471      7.21042        -0.004039     -0.008192     -0.001871
      5.66063      0.00927      7.14200         0.001892      0.002510      0.001331
      5.64905      3.80049      7.19067         0.002968     -0.002688     -0.003296
      5.67673      7.55419      7.17960        -0.004152      0.003030     -0.000820
      9.34586      0.06347      7.10324        -0.001493     -0.001133     -0.010663
      9.43845      3.78017      7.17778         0.005245      0.004443      0.001453
      9.42880      7.56932      7.16601        -0.006708      0.004894      0.000129
      1.86935      1.94564      5.03881        -0.002298     -0.000571     -0.000243
      1.90734      5.69105      4.77609        -0.000890      0.003936     -0.004514
      1.90714      9.44665      4.78384        -0.002107     -0.003074     -0.002188
      5.77554      1.91896      4.79139        -0.000426      0.003263     -0.002946
      5.68377      5.67371      4.76908         0.000892      0.002019     -0.001719
      5.67817      9.43727      4.77243         0.000952     -0.002578      0.003465
      9.63654      1.92661      4.70506         0.004904      0.004536      0.001371
      9.46869      5.66219      4.78631         0.000479     -0.001666     -0.000131
      9.45455      9.45852      4.79855         0.002030      0.000514     -0.001520
     11.28932      1.79747      0.10295        -0.000433      0.006276      0.003511
     -0.00888      5.70742      0.35879        -0.001704     -0.003681     -0.004994
     -0.00842      9.65401      0.64315        -0.002606      0.006223      0.002872
      3.79236      1.88873      0.36738         0.000039     -0.003110     -0.003214
      3.78800      5.67296      0.41707        -0.003197     -0.000718     -0.001314
      3.82183      9.44204      0.41718        -0.005357      0.001127     -0.001865
      7.59859      1.89032      0.40458        -0.000784     -0.000939     -0.003040
      7.56422      5.67361      0.41106         0.000963     -0.005747      0.001104
      7.52944      9.44235      0.41113         0.001472      0.001788      0.002358
      0.51402      0.53766      2.30433        -0.024727     -0.031318      0.001631
      0.06435      3.78488      1.90393         0.002919     -0.001826     -0.004216
      0.01541      7.49595      2.00115         0.000934     -0.000654     -0.001656
      3.74627      0.02155      1.96484         0.001069      0.004064      0.004743
      3.73408      3.75929      1.97658         0.000667     -0.000634     -0.001386
      3.76373      7.55885      1.98837         0.000162      0.001145      0.003205
      7.56584      0.00351      1.96316         0.000889     -0.005131     -0.002436
      7.58236      3.77992      1.97925         0.001627     -0.000221      0.001014
      7.58110      7.56025      1.98848        -0.001822      0.000382      0.002058
      0.11527      1.93425      4.66015        -0.000050      0.003714      0.005232
      0.02213      5.62645      4.37421         0.002685      0.001248      0.000572
      0.02031      9.43231      4.40999        -0.002469      0.002363     -0.000428
      3.56572      1.91448      4.12347        -0.003039     -0.000102      0.000997
      3.79048      5.69712      4.36716         0.000613      0.001159      0.002305
      3.78802      9.40513      4.36058        -0.000490      0.001621     -0.001788
      7.52744      1.91689      4.42454         0.002335      0.001533      0.000704
      7.55925      5.65979      4.36732        -0.000721      0.001789      0.001133
      7.55816      9.44022      4.36095         0.000242     -0.000083      0.003098
      1.36058      1.37898      2.45175         0.030097      0.024887      0.010690
      1.90855      5.66083      2.81452        -0.004031     -0.003879      0.000745
      1.88668      9.48583      2.81158        -0.002446     -0.001601     -0.001568
      5.73728      1.89198      2.78130         0.003459     -0.001228      0.000313
      5.67236      5.65361      2.79002        -0.000777     -0.005738      0.002016
      5.67187      9.46580      2.78981        -0.003229     -0.000097     -0.001008
      9.44203      1.84321      2.87112         0.003533     -0.001145      0.002036
      9.45367      5.64474      2.79904         0.000527     -0.000860      0.002474
      9.47135      9.50377      2.80013         0.006361     -0.001522      0.000647
      1.95112     -0.00648      5.22901        -0.000326      0.006510     -0.003194
      1.95385      3.83180      5.26616         0.005480      0.000425      0.000500
      1.89425      7.55878      5.21254         0.000768      0.001331     -0.005046
      5.60705      0.01795      5.16994        -0.000633     -0.002074      0.000492
      5.60261      3.78462      5.18210        -0.000712      0.004700     -0.001172
      5.67387      7.55597      5.19210        -0.000489      0.004492      0.002313
      9.44118      0.02394      5.16568         0.000301      0.000150     -0.002418
      9.43949      3.78911      5.19421        -0.003119     -0.002292     -0.001021
      9.45286      7.55604      5.18323         0.001429      0.000637     -0.000067
      1.95201      1.90260      6.86811         0.000999     -0.000567     -0.005993
      1.88223      5.70844      6.81233        -0.000893     -0.000829      0.001108
      1.92354      9.42649      6.78132        -0.003431      0.004278      0.002016
      5.64581      1.90539      6.74500         0.000813     -0.003533      0.003957
      5.68606      5.67185      6.75808        -0.004724      0.000827      0.004974
      5.68290      9.44082      6.74937        -0.002111      0.000376      0.002245
      9.43133      1.90273      6.79724        -0.000841     -0.001093      0.003560
      9.44149      5.68256      6.76251         0.001459      0.004593     -0.002891
      9.40310      9.44342      6.73961        -0.000764      0.001956     -0.000304
      1.90999     -0.04194      9.12817        -0.000975     -0.002503      0.002710
      1.88078      3.79153      9.19052         0.000301     -0.002015      0.001888
      1.88866      7.62353      9.18552        -0.001393     -0.001849      0.000574
      5.66707      0.01796      9.14316        -0.000698     -0.002991     -0.000167
      5.66885      3.77915      9.17329         0.001811      0.000499      0.004526
      5.67094      7.55882      9.16436         0.003165     -0.003251      0.001345
      9.39314     11.27719      9.09105         0.004220     -0.004056     -0.002373
      9.43537      3.79452      9.16168         0.001878     -0.000997      0.000782
      9.44245      7.62641      9.17427        -0.002754     -0.001002      0.001744
      0.00148     11.27200      7.48822        -0.003080      0.002122     -0.000228
      0.00039      3.79727      7.55717         0.001705     -0.001364      0.000816
      0.00106      7.57932      7.61208        -0.002289      0.003600     -0.004516
      3.79865     11.30074      7.57476         0.006143      0.002526     -0.006403
      3.78241      3.82355      7.61715         0.001468      0.000657     -0.003050
      3.78675      7.54313      7.60640        -0.007643      0.003868     -0.004192
      7.51703      0.02237      7.54320         0.000772      0.005882     -0.004586
      7.54195      3.78414      7.59464        -0.001081      0.003277      0.000538
      7.55596      7.54264      7.59849        -0.000533     -0.001397      0.005064
 -----------------------------------------------------------------------------------
    total drift:                               -0.016807     -0.097506     -0.121990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28444350 eV

  energy  without entropy=    -1176.28444350  energy(sigma->0) =    -1176.28444350
 
 d Force = 0.5326827E-04[ 0.413E-04, 0.653E-04]  d Energy = 0.4942514E-04 0.384E-05
 d Force = 0.1863726E+00[ 0.186E+00, 0.187E+00]  d Ewald  = 0.1863706E+00 0.199E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8116: real time    2.8265


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000049  1 .order   -0.000053   -0.000065   -0.000041
  (g-gl).g = 0.239E-03      g.g   = 0.269E-03  gl.gl    = 0.293E-03
 g(Force)  = 0.269E-03   g(Stress)= 0.000E+00 ortho     = 0.196E-04
 gamma     =   0.81617
 trial     =   0.22903
 opt step  =   0.62218  (harmonic =   0.62218) maximal distance =0.00045600
 next E    = -1176.284483   (d E  =  -0.00009)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0373: real time    0.0603
    FEWALD:  cpu time    0.0057: real time    0.0060

 real space projection operators:
  total allocation   :      26260.89 KBytes
  max/ min on nodes  :       2201.44       2179.41

    ORTHCH:  cpu time    0.3486: real time    0.3524
     LOOP+:  cpu time  308.3229: real time  313.6508


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3230
    SETDIJ:  cpu time    2.4310: real time    2.4374
     EDDAV:  cpu time   57.5388: real time   59.1281
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1226
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4151: real time   62.0135

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.1079615E-03  (-0.6404673E-03)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9818851 magnetization       0.0001288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.17048273
  -Hartree energ DENC   =    -26076.96966926
  -exchange      EXHF   =      2658.01365957
  -V(xc)+E(xc)   XCENC  =      3214.40836168
  PAW double counting   =    104462.55713513  -103502.17962256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.76083685
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28433214 eV

  energy without entropy =    -1176.28433214  energy(sigma->0) =    -1176.28433214
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3226
    SETDIJ:  cpu time    2.4398: real time    2.4448
     EDDAV:  cpu time   59.1736: real time   60.6260
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1258: real time    0.1271
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.0637: real time   63.5227

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1370746E-03  (-0.7768199E-04)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819379 magnetization       0.0001260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.17048273
  -Hartree energ DENC   =    -26076.94906079
  -exchange      EXHF   =      2658.00919292
  -V(xc)+E(xc)   XCENC  =      3214.40716795
  PAW double counting   =    104462.17442596  -103501.79832364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.77451177
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28446921 eV

  energy without entropy =    -1176.28446921  energy(sigma->0) =    -1176.28446921
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3217
    SETDIJ:  cpu time    2.4112: real time    2.4372
     EDDAV:  cpu time   56.8855: real time   57.7975
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1185: real time    0.1195
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.7331: real time   60.6781

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.1136451E-04  (-0.8874038E-05)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819842 magnetization       0.0001255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.17048273
  -Hartree energ DENC   =    -26076.93226499
  -exchange      EXHF   =      2658.00926472
  -V(xc)+E(xc)   XCENC  =      3214.40655071
  PAW double counting   =    104461.84988487  -103501.47476689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.78978915
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28448058 eV

  energy without entropy =    -1176.28448058  energy(sigma->0) =    -1176.28448058
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3186
    SETDIJ:  cpu time    2.4389: real time    2.4402
     EDDAV:  cpu time   56.2497: real time   57.5488
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.0074: real time   60.3086

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1193548E-06  (-0.6045472E-06)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819842 magnetization       0.0001255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.17048273
  -Hartree energ DENC   =    -26076.92704707
  -exchange      EXHF   =      2658.00985134
  -V(xc)+E(xc)   XCENC  =      3214.40640807
  PAW double counting   =    104461.66154595  -103501.28690116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79497798
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28448070 eV

  energy without entropy =    -1176.28448070  energy(sigma->0) =    -1176.28448070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0884       2 -72.0744       3 -72.0782       4 -72.4812       5 -72.5180
       6 -72.0974       7 -72.4346       8 -72.4816       9 -72.0299      10 -72.0494
      11 -72.4176      12 -72.4941      13 -72.4302      14 -72.4971      15 -72.4552
      16 -72.4066      17 -72.4538      18 -72.4653      19 -72.3565      20 -72.4687
      21 -72.4712      22 -72.4653      23 -72.5179      24 -72.3630      25 -72.3748
      26 -72.4673      27 -72.0223      28 -72.4524      29 -72.4953      30 -72.4083
      31 -72.4535      32 -72.4996      33 -72.0484      34 -72.4034      35 -72.4300
      36 -63.8595      37 -64.1006      38 -64.1366      39 -64.1421      40 -64.1647
      41 -64.1785      42 -64.0817      43 -64.1059      44 -64.1118      45 -68.9168
      46 -63.8949      47 -64.6577      48 -64.2032      49 -64.1507      50 -64.1755
      51 -64.1358      52 -64.0960      53 -64.1185      54 -63.8653      55 -64.0811
      56 -64.1414      57 -64.1390      58 -64.1169      59 -64.1850      60 -64.1196
      61 -64.1047      62 -64.1652      63 -68.9169      64 -64.1296      65 -64.1961
      66 -64.6756      67 -64.1250      68 -64.1805      69 -63.8960      70 -64.0938
      71 -64.1498      72 -64.2025      73 -64.1455      74 -64.1358      75 -64.1738
      76 -64.1447      77 -64.1533      78 -64.1158      79 -64.0253      80 -64.0768
      81 -64.4223      82 -64.2410      83 -64.3196      84 -64.1978      85 -64.1663
      86 -64.1873      87 -63.9753      88 -64.0584      89 -64.0936      90 -64.1967
      91 -64.1125      92 -64.1741      93 -64.1265      94 -64.0855      95 -64.1514
      96 -64.1513      97 -64.0243      98 -64.1385      99 -64.4287     100 -63.9815
     101 -64.1961     102 -64.3189     103 -64.0913     104 -64.1817     105 -64.2475
     106 -64.0598     107 -64.1686
 
 
 
 E-fermi :   2.3970     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3970116873

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4905      1.00000
      2     -58.4800      1.00000
      3     -58.4666      1.00000
      4     -58.4656      1.00000
      5     -58.4611      1.00000
      6     -58.4562      1.00000
      7     -58.4445      1.00000
      8     -58.4441      1.00000
      9     -58.4434      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4308      1.00000
     13     -58.4299      1.00000
     14     -58.4149      1.00000
     15     -58.4135      1.00000
     16     -58.4115      1.00000
     17     -58.4098      1.00000
     18     -58.3972      1.00000
     19     -58.3943      1.00000
     20     -58.3932      1.00000
     21     -58.3921      1.00000
     22     -58.3903      1.00000
     23     -58.3657      1.00000
     24     -58.3630      1.00000
     25     -58.3391      1.00000
     26     -58.3333      1.00000
     27     -58.3279      1.00000
     28     -58.1277      1.00000
     29     -58.1245      1.00000
     30     -58.0962      1.00000
     31     -58.0890      1.00000
     32     -58.0674      1.00000
     33     -58.0616      1.00000
     34     -58.0324      1.00000
     35     -58.0305      1.00000
     36     -33.3136      1.00000
     37     -33.2905      1.00000
     38     -33.2785      1.00000
     39     -33.2610      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2337      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2087      1.00000
     46     -33.2048      1.00000
     47     -33.2035      1.00000
     48     -33.1997      1.00000
     49     -33.1914      1.00000
     50     -33.1840      1.00000
     51     -33.1706      1.00000
     52     -33.1638      1.00000
     53     -33.1600      1.00000
     54     -33.1495      1.00000
     55     -33.1398      1.00000
     56     -33.1326      1.00000
     57     -33.1223      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1085      1.00000
     62     -33.0983      1.00000
     63     -33.0918      1.00000
     64     -33.0905      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0639      1.00000
     72     -33.0519      1.00000
     73     -33.0509      1.00000
     74     -33.0485      1.00000
     75     -33.0450      1.00000
     76     -33.0389      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0271      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0145      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9991      1.00000
     87     -32.9973      1.00000
     88     -32.9922      1.00000
     89     -32.9916      1.00000
     90     -32.9870      1.00000
     91     -32.9781      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9571      1.00000
     96     -32.9482      1.00000
     97     -32.9477      1.00000
     98     -32.9432      1.00000
     99     -32.9418      1.00000
    100     -32.9353      1.00000
    101     -32.9300      1.00000
    102     -32.9231      1.00000
    103     -32.9176      1.00000
    104     -32.9148      1.00000
    105     -32.9130      1.00000
    106     -32.9044      1.00000
    107     -32.9033      1.00000
    108     -32.8998      1.00000
    109     -32.8882      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8777      1.00000
    114     -32.8688      1.00000
    115     -32.8639      1.00000
    116     -32.8578      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8441      1.00000
    120     -32.8183      1.00000
    121     -32.7912      1.00000
    122     -32.7722      1.00000
    123     -32.7692      1.00000
    124     -32.7649      1.00000
    125     -32.7163      1.00000
    126     -32.7134      1.00000
    127     -32.6993      1.00000
    128     -32.6930      1.00000
    129     -32.6911      1.00000
    130     -32.6842      1.00000
    131     -32.6782      1.00000
    132     -32.6745      1.00000
    133     -32.6711      1.00000
    134     -32.6633      1.00000
    135     -32.6382      1.00000
    136     -32.6312      1.00000
    137     -32.6156      1.00000
    138     -32.6021      1.00000
    139     -32.5709      1.00000
    140     -32.5637      1.00000
    141     -26.5763      1.00000
    142     -17.1677      1.00000
    143     -16.8086      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7020      1.00000
    147     -16.5831      1.00000
    148     -16.5729      1.00000
    149     -16.5222      1.00000
    150     -16.4999      1.00000
    151     -16.4669      1.00000
    152     -16.4270      1.00000
    153     -16.2789      1.00000
    154     -16.2368      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0988      1.00000
    158     -16.0506      1.00000
    159     -15.9795      1.00000
    160     -15.9698      1.00000
    161     -15.9611      1.00000
    162     -15.9529      1.00000
    163     -15.9525      1.00000
    164     -15.9455      1.00000
    165     -15.9085      1.00000
    166     -15.9069      1.00000
    167     -15.8971      1.00000
    168     -15.8831      1.00000
    169     -15.8723      1.00000
    170     -15.8648      1.00000
    171     -15.8552      1.00000
    172     -15.8468      1.00000
    173     -15.8414      1.00000
    174     -15.8296      1.00000
    175     -15.8103      1.00000
    176     -15.8063      1.00000
    177     -15.7808      1.00000
    178     -15.7511      1.00000
    179     -15.6978      1.00000
    180     -15.6665      1.00000
    181     -15.6603      1.00000
    182     -15.6471      1.00000
    183     -15.6396      1.00000
    184     -15.6325      1.00000
    185     -15.6285      1.00000
    186     -15.6057      1.00000
    187     -15.5777      1.00000
    188     -15.5616      1.00000
    189     -15.5542      1.00000
    190     -15.5429      1.00000
    191     -15.5311      1.00000
    192     -15.5261      1.00000
    193     -15.5155      1.00000
    194     -15.4980      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4649      1.00000
    198     -15.4583      1.00000
    199     -15.4467      1.00000
    200     -15.4378      1.00000
    201     -15.4291      1.00000
    202     -15.4105      1.00000
    203     -15.4005      1.00000
    204     -15.3716      1.00000
    205     -15.3470      1.00000
    206     -15.3328      1.00000
    207     -15.3021      1.00000
    208     -15.1687      1.00000
    209     -15.1047      1.00000
    210     -15.0724      1.00000
    211     -15.0441      1.00000
    212     -13.2859      1.00000
    213      -6.4671      1.00000
    214      -6.1006      1.00000
    215      -4.3066      1.00000
    216      -3.0492      1.00000
    217      -3.0159      1.00000
    218      -3.0144      1.00000
    219      -2.9838      1.00000
    220      -2.9783      1.00000
    221      -2.9676      1.00000
    222      -2.9658      1.00000
    223      -2.9556      1.00000
    224      -2.9228      1.00000
    225      -2.9033      1.00000
    226      -2.9009      1.00000
    227      -2.8875      1.00000
    228      -2.8485      1.00000
    229      -2.8463      1.00000
    230      -2.8412      1.00000
    231      -2.8020      1.00000
    232      -2.7697      1.00000
    233      -2.7470      1.00000
    234      -2.7316      1.00000
    235      -2.6411      1.00000
    236      -2.5123      1.00000
    237      -2.5011      1.00000
    238      -2.4301      1.00000
    239      -2.3735      1.00000
    240      -2.3701      1.00000
    241      -2.3243      1.00000
    242      -2.3184      1.00000
    243      -2.2632      1.00000
    244      -2.1694      1.00000
    245      -2.1482      1.00000
    246      -2.1341      1.00000
    247      -2.0917      1.00000
    248      -1.9850      1.00000
    249      -1.9799      1.00000
    250      -1.9783      1.00000
    251      -1.9330      1.00000
    252      -1.9293      1.00000
    253      -1.9203      1.00000
    254      -1.9123      1.00000
    255      -1.9073      1.00000
    256      -1.9025      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8651      1.00000
    260      -1.8571      1.00000
    261      -1.8312      1.00000
    262      -1.8115      1.00000
    263      -1.7806      1.00000
    264      -1.7787      1.00000
    265      -1.7609      1.00000
    266      -1.7430      1.00000
    267      -1.7182      1.00000
    268      -1.7106      1.00000
    269      -1.7017      1.00000
    270      -1.6629      1.00000
    271      -1.6512      1.00000
    272      -1.6406      1.00000
    273      -1.6403      1.00000
    274      -1.6082      1.00000
    275      -1.5947      1.00000
    276      -1.5751      1.00000
    277      -1.5634      1.00000
    278      -1.4591      1.00000
    279      -1.4377      1.00000
    280      -1.4227      1.00000
    281      -1.4126      1.00000
    282      -1.3612      1.00000
    283      -1.3539      1.00000
    284      -1.3189      1.00000
    285      -1.2961      1.00000
    286      -1.2915      1.00000
    287      -1.2611      1.00000
    288      -1.2555      1.00000
    289      -1.2306      1.00000
    290      -1.2231      1.00000
    291      -1.2167      1.00000
    292      -1.2108      1.00000
    293      -1.1824      1.00000
    294      -1.1738      1.00000
    295      -1.1554      1.00000
    296      -1.1468      1.00000
    297      -1.1289      1.00000
    298      -1.1246      1.00000
    299      -1.1094      1.00000
    300      -1.0996      1.00000
    301      -1.0817      1.00000
    302      -1.0783      1.00000
    303      -1.0633      1.00000
    304      -1.0542      1.00000
    305      -1.0375      1.00000
    306      -1.0225      1.00000
    307      -1.0178      1.00000
    308      -0.9943      1.00000
    309      -0.9732      1.00000
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    400       1.4242      1.00000
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    405       1.5098      1.00000
    406       1.5461      1.00000
    407       1.5603      1.00000
    408       1.5916      1.00000
    409       1.6221      1.00000
    410       1.6454      1.00000
    411       1.6625      1.00000
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    438       6.9771      0.00000
    439       6.9916      0.00000
    440       7.0578      0.00000
    441       7.0897      0.00000
    442       7.0938      0.00000
    443       7.1010      0.00000
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    465       7.3987      0.00000
    466       7.4260      0.00000
    467       7.4324      0.00000
    468       7.4414      0.00000
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    494       7.9118      0.00000
    495       7.9168      0.00000
    496       7.9525      0.00000
    497       7.9628      0.00000
    498       7.9674      0.00000
    499       7.9818      0.00000
    500       7.9929      0.00000
    501       8.0178      0.00000
    502       8.0419      0.00000
    503       8.0573      0.00000
    504       8.1060      0.00000
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    526       8.7339      0.00000
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    528       8.8455      0.00000
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    560      10.0131      0.00000
    561      10.0652      0.00000
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    565      10.1607      0.00000
    566      10.1972      0.00000
    567      10.2140      0.00000
    568      10.2283      0.00000
 Fermi energy:         2.3970116873

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4905      1.00000
      2     -58.4800      1.00000
      3     -58.4667      1.00000
      4     -58.4656      1.00000
      5     -58.4611      1.00000
      6     -58.4562      1.00000
      7     -58.4445      1.00000
      8     -58.4441      1.00000
      9     -58.4434      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4308      1.00000
     13     -58.4298      1.00000
     14     -58.4149      1.00000
     15     -58.4135      1.00000
     16     -58.4115      1.00000
     17     -58.4098      1.00000
     18     -58.3977      1.00000
     19     -58.3943      1.00000
     20     -58.3932      1.00000
     21     -58.3921      1.00000
     22     -58.3899      1.00000
     23     -58.3657      1.00000
     24     -58.3630      1.00000
     25     -58.3391      1.00000
     26     -58.3334      1.00000
     27     -58.3279      1.00000
     28     -58.1285      1.00000
     29     -58.1237      1.00000
     30     -58.0975      1.00000
     31     -58.0876      1.00000
     32     -58.0687      1.00000
     33     -58.0603      1.00000
     34     -58.0327      1.00000
     35     -58.0301      1.00000
     36     -33.3136      1.00000
     37     -33.2905      1.00000
     38     -33.2785      1.00000
     39     -33.2610      1.00000
     40     -33.2576      1.00000
     41     -33.2551      1.00000
     42     -33.2337      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2087      1.00000
     46     -33.2048      1.00000
     47     -33.2035      1.00000
     48     -33.1997      1.00000
     49     -33.1914      1.00000
     50     -33.1840      1.00000
     51     -33.1706      1.00000
     52     -33.1638      1.00000
     53     -33.1600      1.00000
     54     -33.1495      1.00000
     55     -33.1399      1.00000
     56     -33.1326      1.00000
     57     -33.1224      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1085      1.00000
     62     -33.0983      1.00000
     63     -33.0918      1.00000
     64     -33.0905      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0639      1.00000
     72     -33.0519      1.00000
     73     -33.0509      1.00000
     74     -33.0485      1.00000
     75     -33.0450      1.00000
     76     -33.0389      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0271      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0145      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9992      1.00000
     87     -32.9972      1.00000
     88     -32.9921      1.00000
     89     -32.9917      1.00000
     90     -32.9870      1.00000
     91     -32.9781      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9571      1.00000
     96     -32.9482      1.00000
     97     -32.9477      1.00000
     98     -32.9432      1.00000
     99     -32.9418      1.00000
    100     -32.9353      1.00000
    101     -32.9300      1.00000
    102     -32.9231      1.00000
    103     -32.9177      1.00000
    104     -32.9147      1.00000
    105     -32.9130      1.00000
    106     -32.9045      1.00000
    107     -32.9032      1.00000
    108     -32.8998      1.00000
    109     -32.8882      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8692      1.00000
    115     -32.8636      1.00000
    116     -32.8577      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8441      1.00000
    120     -32.8183      1.00000
    121     -32.7915      1.00000
    122     -32.7722      1.00000
    123     -32.7691      1.00000
    124     -32.7647      1.00000
    125     -32.7159      1.00000
    126     -32.7138      1.00000
    127     -32.7000      1.00000
    128     -32.6931      1.00000
    129     -32.6905      1.00000
    130     -32.6845      1.00000
    131     -32.6780      1.00000
    132     -32.6746      1.00000
    133     -32.6708      1.00000
    134     -32.6632      1.00000
    135     -32.6380      1.00000
    136     -32.6313      1.00000
    137     -32.6156      1.00000
    138     -32.6021      1.00000
    139     -32.5703      1.00000
    140     -32.5643      1.00000
    141     -26.5759      1.00000
    142     -17.1677      1.00000
    143     -16.8086      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5831      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4999      1.00000
    151     -16.4670      1.00000
    152     -16.4268      1.00000
    153     -16.2789      1.00000
    154     -16.2368      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0988      1.00000
    158     -16.0507      1.00000
    159     -15.9794      1.00000
    160     -15.9698      1.00000
    161     -15.9611      1.00000
    162     -15.9536      1.00000
    163     -15.9517      1.00000
    164     -15.9456      1.00000
    165     -15.9085      1.00000
    166     -15.9068      1.00000
    167     -15.8971      1.00000
    168     -15.8830      1.00000
    169     -15.8723      1.00000
    170     -15.8649      1.00000
    171     -15.8552      1.00000
    172     -15.8469      1.00000
    173     -15.8413      1.00000
    174     -15.8297      1.00000
    175     -15.8104      1.00000
    176     -15.8061      1.00000
    177     -15.7807      1.00000
    178     -15.7511      1.00000
    179     -15.6979      1.00000
    180     -15.6665      1.00000
    181     -15.6603      1.00000
    182     -15.6470      1.00000
    183     -15.6397      1.00000
    184     -15.6324      1.00000
    185     -15.6286      1.00000
    186     -15.6057      1.00000
    187     -15.5777      1.00000
    188     -15.5615      1.00000
    189     -15.5541      1.00000
    190     -15.5432      1.00000
    191     -15.5308      1.00000
    192     -15.5262      1.00000
    193     -15.5155      1.00000
    194     -15.4980      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4649      1.00000
    198     -15.4582      1.00000
    199     -15.4467      1.00000
    200     -15.4378      1.00000
    201     -15.4290      1.00000
    202     -15.4108      1.00000
    203     -15.4005      1.00000
    204     -15.3716      1.00000
    205     -15.3469      1.00000
    206     -15.3329      1.00000
    207     -15.3022      1.00000
    208     -15.1692      1.00000
    209     -15.1062      1.00000
    210     -15.0722      1.00000
    211     -15.0431      1.00000
    212     -13.2852      1.00000
    213      -6.4726      1.00000
    214      -6.1016      1.00000
    215      -4.2973      1.00000
    216      -3.0492      1.00000
    217      -3.0158      1.00000
    218      -3.0144      1.00000
    219      -2.9842      1.00000
    220      -2.9782      1.00000
    221      -2.9675      1.00000
    222      -2.9659      1.00000
    223      -2.9555      1.00000
    224      -2.9229      1.00000
    225      -2.9033      1.00000
    226      -2.9009      1.00000
    227      -2.8875      1.00000
    228      -2.8485      1.00000
    229      -2.8462      1.00000
    230      -2.8412      1.00000
    231      -2.8020      1.00000
    232      -2.7697      1.00000
    233      -2.7471      1.00000
    234      -2.7315      1.00000
    235      -2.6411      1.00000
    236      -2.5130      1.00000
    237      -2.5005      1.00000
    238      -2.4302      1.00000
    239      -2.3735      1.00000
    240      -2.3699      1.00000
    241      -2.3242      1.00000
    242      -2.3185      1.00000
    243      -2.2630      1.00000
    244      -2.1695      1.00000
    245      -2.1484      1.00000
    246      -2.1336      1.00000
    247      -2.0921      1.00000
    248      -1.9845      1.00000
    249      -1.9801      1.00000
    250      -1.9781      1.00000
    251      -1.9329      1.00000
    252      -1.9291      1.00000
    253      -1.9206      1.00000
    254      -1.9124      1.00000
    255      -1.9066      1.00000
    256      -1.9024      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8651      1.00000
    260      -1.8571      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7808      1.00000
    264      -1.7784      1.00000
    265      -1.7609      1.00000
    266      -1.7429      1.00000
    267      -1.7182      1.00000
    268      -1.7106      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6510      1.00000
    272      -1.6408      1.00000
    273      -1.6395      1.00000
    274      -1.6083      1.00000
    275      -1.5946      1.00000
    276      -1.5748      1.00000
    277      -1.5641      1.00000
    278      -1.4596      1.00000
    279      -1.4373      1.00000
    280      -1.4230      1.00000
    281      -1.4124      1.00000
    282      -1.3609      1.00000
    283      -1.3542      1.00000
    284      -1.3190      1.00000
    285      -1.2960      1.00000
    286      -1.2916      1.00000
    287      -1.2610      1.00000
    288      -1.2555      1.00000
    289      -1.2305      1.00000
    290      -1.2234      1.00000
    291      -1.2164      1.00000
    292      -1.2110      1.00000
    293      -1.1824      1.00000
    294      -1.1738      1.00000
    295      -1.1552      1.00000
    296      -1.1470      1.00000
    297      -1.1279      1.00000
    298      -1.1258      1.00000
    299      -1.1090      1.00000
    300      -1.0999      1.00000
    301      -1.0821      1.00000
    302      -1.0779      1.00000
    303      -1.0627      1.00000
    304      -1.0545      1.00000
    305      -1.0378      1.00000
    306      -1.0208      1.00000
    307      -1.0197      1.00000
    308      -0.9943      1.00000
    309      -0.9732      1.00000
    310      -0.9554      1.00000
    311      -0.9526      1.00000
    312      -0.9489      1.00000
    313      -0.9481      1.00000
    314      -0.9123      1.00000
    315      -0.9078      1.00000
    316      -0.8994      1.00000
    317      -0.8393      1.00000
    318      -0.8175      1.00000
    319      -0.7976      1.00000
    320      -0.7552      1.00000
    321      -0.7128      1.00000
    322      -0.7093      1.00000
    323      -0.6319      1.00000
    324      -0.5980      1.00000
    325      -0.5488      1.00000
    326      -0.5274      1.00000
    327      -0.4911      1.00000
    328      -0.3457      1.00000
    329      -0.2864      1.00000
    330      -0.2363      1.00000
    331      -0.2196      1.00000
    332      -0.2012      1.00000
    333      -0.1666      1.00000
    334      -0.1360      1.00000
    335      -0.1251      1.00000
    336      -0.1023      1.00000
    337      -0.1009      1.00000
    338      -0.0852      1.00000
    339      -0.0671      1.00000
    340      -0.0464      1.00000
    341      -0.0405      1.00000
    342      -0.0340      1.00000
    343      -0.0266      1.00000
    344      -0.0157      1.00000
    345       0.0608      1.00000
    346       0.0724      1.00000
    347       0.1165      1.00000
    348       0.1420      1.00000
    349       0.1698      1.00000
    350       0.2879      1.00000
    351       0.3354      1.00000
    352       0.3539      1.00000
    353       0.3800      1.00000
    354       0.4027      1.00000
    355       0.4131      1.00000
    356       0.4452      1.00000
    357       0.4616      1.00000
    358       0.4899      1.00000
    359       0.4921      1.00000
    360       0.5387      1.00000
    361       0.5503      1.00000
    362       0.5593      1.00000
    363       0.5933      1.00000
    364       0.6289      1.00000
    365       0.6490      1.00000
    366       0.6673      1.00000
    367       0.6885      1.00000
    368       0.7168      1.00000
    369       0.7245      1.00000
    370       0.7487      1.00000
    371       0.7808      1.00000
    372       0.7997      1.00000
    373       0.8273      1.00000
    374       0.8449      1.00000
    375       0.9292      1.00000
    376       0.9351      1.00000
    377       0.9901      1.00000
    378       1.0336      1.00000
    379       1.0661      1.00000
    380       1.0768      1.00000
    381       1.0875      1.00000
    382       1.1343      1.00000
    383       1.1608      1.00000
    384       1.1836      1.00000
    385       1.1940      1.00000
    386       1.2212      1.00000
    387       1.2459      1.00000
    388       1.2643      1.00000
    389       1.2973      1.00000
    390       1.2986      1.00000
    391       1.3123      1.00000
    392       1.3240      1.00000
    393       1.3643      1.00000
    394       1.3702      1.00000
    395       1.3718      1.00000
    396       1.3915      1.00000
    397       1.3944      1.00000
    398       1.4005      1.00000
    399       1.4159      1.00000
    400       1.4233      1.00000
    401       1.4393      1.00000
    402       1.4453      1.00000
    403       1.4511      1.00000
    404       1.4856      1.00000
    405       1.5105      1.00000
    406       1.5461      1.00000
    407       1.5622      1.00000
    408       1.5912      1.00000
    409       1.6224      1.00000
    410       1.6480      1.00000
    411       1.6629      1.00000
    412       1.6779      1.00000
    413       1.7795      1.00000
    414       1.8634      1.00000
    415       1.9052      1.00000
    416       1.9421      1.00000
    417       1.9614      1.00000
    418       1.9755      1.00000
    419       1.9838      1.00000
    420       1.9900      1.00000
    421       2.0072      1.00000
    422       2.0261      1.00000
    423       2.0858      1.00000
    424       2.1322      1.00000
    425       2.1388      1.00000
    426       2.1579      1.00000
    427       5.0344      0.00000
    428       6.0198      0.00000
    429       6.3596      0.00000
    430       6.4568      0.00000
    431       6.7505      0.00000
    432       6.8925      0.00000
    433       6.9075      0.00000
    434       6.9261      0.00000
    435       6.9500      0.00000
    436       6.9595      0.00000
    437       6.9664      0.00000
    438       6.9771      0.00000
    439       6.9916      0.00000
    440       7.0578      0.00000
    441       7.0896      0.00000
    442       7.0946      0.00000
    443       7.1003      0.00000
    444       7.1125      0.00000
    445       7.1156      0.00000
    446       7.1324      0.00000
    447       7.1386      0.00000
    448       7.1533      0.00000
    449       7.1551      0.00000
    450       7.1753      0.00000
    451       7.1893      0.00000
    452       7.1985      0.00000
    453       7.2086      0.00000
    454       7.2272      0.00000
    455       7.2622      0.00000
    456       7.2669      0.00000
    457       7.2739      0.00000
    458       7.2765      0.00000
    459       7.2900      0.00000
    460       7.3059      0.00000
    461       7.3248      0.00000
    462       7.3529      0.00000
    463       7.3600      0.00000
    464       7.3887      0.00000
    465       7.3985      0.00000
    466       7.4259      0.00000
    467       7.4325      0.00000
    468       7.4412      0.00000
    469       7.4664      0.00000
    470       7.4709      0.00000
    471       7.4876      0.00000
    472       7.5087      0.00000
    473       7.5117      0.00000
    474       7.5398      0.00000
    475       7.5545      0.00000
    476       7.5614      0.00000
    477       7.5752      0.00000
    478       7.5956      0.00000
    479       7.6046      0.00000
    480       7.6097      0.00000
    481       7.6222      0.00000
    482       7.6273      0.00000
    483       7.6648      0.00000
    484       7.6742      0.00000
    485       7.6902      0.00000
    486       7.7195      0.00000
    487       7.7379      0.00000
    488       7.7638      0.00000
    489       7.7794      0.00000
    490       7.8680      0.00000
    491       7.8749      0.00000
    492       7.8794      0.00000
    493       7.8860      0.00000
    494       7.9109      0.00000
    495       7.9181      0.00000
    496       7.9524      0.00000
    497       7.9628      0.00000
    498       7.9671      0.00000
    499       7.9817      0.00000
    500       7.9929      0.00000
    501       8.0176      0.00000
    502       8.0420      0.00000
    503       8.0573      0.00000
    504       8.1056      0.00000
    505       8.1683      0.00000
    506       8.2444      0.00000
    507       8.2810      0.00000
    508       8.2876      0.00000
    509       8.3015      0.00000
    510       8.3431      0.00000
    511       8.3449      0.00000
    512       8.3792      0.00000
    513       8.3825      0.00000
    514       8.3874      0.00000
    515       8.4077      0.00000
    516       8.4289      0.00000
    517       8.4596      0.00000
    518       8.4745      0.00000
    519       8.4832      0.00000
    520       8.5050      0.00000
    521       8.5758      0.00000
    522       8.5949      0.00000
    523       8.5966      0.00000
    524       8.6548      0.00000
    525       8.6601      0.00000
    526       8.7339      0.00000
    527       8.8288      0.00000
    528       8.8455      0.00000
    529       8.8784      0.00000
    530       8.9015      0.00000
    531       8.9499      0.00000
    532       8.9828      0.00000
    533       9.0095      0.00000
    534       9.0268      0.00000
    535       9.0548      0.00000
    536       9.1118      0.00000
    537       9.1545      0.00000
    538       9.1918      0.00000
    539       9.1948      0.00000
    540       9.2213      0.00000
    541       9.2337      0.00000
    542       9.2626      0.00000
    543       9.2733      0.00000
    544       9.3514      0.00000
    545       9.3629      0.00000
    546       9.4988      0.00000
    547       9.5308      0.00000
    548       9.6912      0.00000
    549       9.7132      0.00000
    550       9.7861      0.00000
    551       9.8223      0.00000
    552       9.8249      0.00000
    553       9.8509      0.00000
    554       9.8889      0.00000
    555       9.9012      0.00000
    556       9.9192      0.00000
    557       9.9378      0.00000
    558       9.9633      0.00000
    559       9.9834      0.00000
    560      10.0128      0.00000
    561      10.0651      0.00000
    562      10.0678      0.00000
    563      10.0946      0.00000
    564      10.1436      0.00000
    565      10.1603      0.00000
    566      10.1971      0.00000
    567      10.2144      0.00000
    568      10.2286      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.008  -0.315   0.031  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.454   0.214   0.010   0.453  -0.019   0.290  -0.133
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.164  -0.071   0.082   0.585   0.177  -1.889   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.071   4.300  -0.601  -0.052  -1.332   0.043  -2.676   0.374
 -0.015  -0.293   0.043   0.017  -0.002   0.214   0.058  -0.010   0.082  -0.601   8.547   0.056   0.524  -0.057   0.371  -5.566
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.056   3.256   0.058  -0.373   0.031  -0.039
 -0.032  -0.315   0.094   0.062  -0.003   0.453   0.301  -0.015   0.177  -1.332   0.524   0.058  10.451  -0.121   0.867  -0.362
  0.003   0.031  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.043  -0.057  -0.373  -0.121   1.133  -0.027   0.040
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.676   0.371   0.031   0.867  -0.027   1.692  -0.243
  0.014   0.193  -0.036  -0.015   0.001  -0.133  -0.035   0.006  -0.056   0.374  -5.566  -0.039  -0.362   0.040  -0.243   3.668
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.039  -2.068  -0.038   0.242  -0.019   0.027
  0.028   0.199  -0.079  -0.055   0.003  -0.287  -0.208   0.010  -0.121   0.864  -0.364  -0.038  -6.928   0.084  -0.581   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.315   1.673  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.326   1.631  10.191
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.318   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.679  10.213
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.223
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.551   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.552   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.831 476.296  57.817 725.944



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7        0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1205: real time    0.1245
    FORLOC:  cpu time    0.0337: real time    0.0337
    FORHF :  cpu time  116.3007: real time  118.2063
    FORNL :  cpu time    0.7973: real time    0.8011
    STRESS:  cpu time    2.3644: real time    2.3971
    FORCOR:  cpu time    0.3481: real time    0.3481
    FORHAR:  cpu time    0.0445: real time    0.0445
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.03995-21477.81129-14969.83948   210.84221   312.62595   305.25597
  Hartree  7278.25496  7280.57353 11518.09065    88.76006   194.24236   190.39540
  E(xc)   -3311.04631 -3311.05169 -3309.94085     0.37563     0.23050     0.22095
  Local     -82.46123   -85.56845-10777.63817  -276.21919  -498.78601  -487.83053
  n-local -1039.51352 -1039.38929 -1036.42029    -2.49075    -2.45608    -2.48998
  augment  2306.34830  2306.30150  2302.15023    -1.31534     0.28730     0.29772
  Kinetic 15836.35325 15836.25922 15789.60439   -19.28555    -4.02617    -3.71342
  Fock    -2681.56145 -2681.40806 -2681.32207    -0.66349    -1.04909    -1.03798
  -------------------------------------------------------------------------------------
  Total      -2.42272    -2.85130     3.92763     0.00357     1.06875     1.09813
  in kB      -3.16137    -3.72063     5.12512     0.00466     1.39460     1.43294
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.882E+02 -.400E+01   0.115E+02 -.890E+02 0.429E+01   0.847E-01 -.268E+01 -.541E+00   -.255E-02 0.172E-02 0.913E-03
   0.153E+02 -.192E+03 0.166E+02   -.154E+02 0.189E+03 -.181E+02   -.545E-01 -.206E+01 -.158E+01   0.241E-02 -.571E-03 -.237E-02
   0.191E+03 -.153E+02 -.180E+02   -.188E+03 0.155E+02 0.196E+02   0.202E+01 0.437E-01 0.154E+01   0.482E-02 0.338E-02 0.144E-02
   0.312E+02 0.532E+02 0.198E+01   -.313E+02 -.532E+02 -.196E+01   0.609E-01 -.923E-02 0.104E+00   0.220E-02 -.491E-03 0.210E-03
   0.444E+02 -.445E+02 0.380E+00   -.442E+02 0.443E+02 -.400E+00   0.330E+00 -.282E+00 0.369E-01   0.246E-02 0.132E-02 0.128E-02
   -.894E+02 0.104E+02 0.196E+01   0.903E+02 -.104E+02 -.236E+01   0.259E+01 -.418E-01 0.488E+00   -.203E-02 0.203E-02 0.322E-03
   -.177E+02 0.158E+02 0.897E+00   0.180E+02 -.161E+02 -.888E+00   0.301E+00 -.298E+00 0.405E-01   -.186E-02 0.423E-02 0.125E-02
   -.528E+02 -.304E+02 -.117E+01   0.528E+02 0.304E+02 0.114E+01   0.456E-01 0.182E-01 -.503E-01   -.132E-02 -.148E-03 -.103E-02
   0.150E+02 0.105E+02 -.294E+03   -.154E+02 -.974E+01 0.292E+03   -.358E+00 0.153E+01 -.155E+01   0.184E-02 0.239E-02 -.181E-02
   -.122E+01 0.793E+02 -.148E+03   0.108E+01 -.812E+02 0.150E+03   -.604E-01 -.167E+01 0.118E+01   -.376E-02 0.310E-02 -.109E-03
   -.543E+00 -.105E+03 -.413E+02   0.289E+00 0.102E+03 0.403E+02   -.227E+00 -.232E+01 -.139E+00   0.121E-02 0.228E-02 0.217E-02
   0.457E+02 -.304E+02 -.446E+02   -.456E+02 0.303E+02 0.448E+02   -.152E+00 0.131E-01 0.144E+00   0.879E-03 -.213E-02 0.122E-02
   0.432E+02 0.295E+02 -.617E+02   -.434E+02 -.296E+02 0.614E+02   -.111E-01 -.156E+00 -.339E+00   0.106E-02 0.608E-03 0.288E-04
   0.235E+02 0.471E+01 -.181E+02   -.234E+02 -.471E+01 0.181E+02   0.742E-02 -.959E-01 -.242E-01   0.395E-02 -.112E-03 0.860E-03
   -.475E+02 -.210E+02 -.296E+02   0.474E+02 0.210E+02 0.300E+02   -.606E-03 -.868E-02 0.354E+00   -.549E-02 0.167E-03 0.469E-02
   -.204E+02 0.218E+02 -.321E+02   0.206E+02 -.219E+02 0.319E+02   0.156E+00 -.133E+00 -.113E+00   -.642E-02 0.143E-02 -.398E-03
   -.252E+02 -.261E-01 -.105E+02   0.253E+02 0.426E-01 0.105E+02   -.104E+00 -.108E+00 0.141E+00   -.113E-02 0.260E-02 -.912E-03
   0.297E+02 -.304E+02 -.148E+00   -.289E+02 0.296E+02 0.147E+00   0.601E+00 -.610E+00 -.378E-01   -.375E-03 -.132E-02 0.374E-02
   -.101E+01 0.192E+02 0.583E+01   0.450E+00 -.183E+02 -.542E+01   -.941E+00 0.591E+00 0.280E+00   0.502E-02 0.103E-02 -.195E-03
   0.240E+02 -.469E+01 -.535E+01   -.240E+02 0.463E+01 0.532E+01   0.922E-01 -.120E+00 0.637E-01   0.301E-02 0.503E-02 0.110E-02
   0.639E+01 -.237E+02 0.418E+01   -.634E+01 0.236E+02 -.412E+01   0.135E+00 -.703E-01 -.163E+00   -.816E-03 -.157E-02 -.693E-03
   0.236E+01 0.226E+02 0.181E+02   -.248E+01 -.224E+02 -.179E+02   -.154E+00 0.171E+00 0.173E+00   -.446E-03 0.245E-02 0.174E-02
   0.199E+01 -.681E+00 0.258E+00   -.188E+01 0.569E+00 -.247E+00   0.111E+00 -.414E-01 0.198E-01   0.338E-02 -.158E-02 -.239E-02
   -.179E+02 -.764E+00 -.540E+01   0.170E+02 0.133E+01 0.498E+01   -.618E+00 0.809E+00 -.278E+00   -.353E-02 -.140E-02 0.358E-02
   -.283E+01 0.319E+01 0.182E+00   0.306E+01 -.343E+01 -.189E+00   0.137E+00 -.211E+00 -.107E-02   -.347E-02 -.309E-02 -.103E-02
   -.214E+02 -.237E+01 -.176E+02   0.212E+02 0.246E+01 0.175E+02   -.152E+00 0.385E-01 -.157E+00   0.206E-02 -.197E-02 -.246E-02
   -.110E+02 -.152E+02 0.294E+03   0.103E+02 0.156E+02 -.291E+03   -.147E+01 0.312E+00 0.147E+01   0.110E-02 0.429E-02 -.268E-02
   0.205E+02 0.486E+02 0.308E+02   -.205E+02 -.485E+02 -.313E+02   0.382E-01 0.419E-02 -.360E+00   0.158E-02 -.253E-02 0.348E-03
   0.291E+02 -.459E+02 0.456E+02   -.291E+02 0.459E+02 -.459E+02   -.481E-01 0.101E+00 -.125E+00   0.364E-02 0.813E-03 -.311E-03
   0.109E+03 0.517E+00 0.406E+02   -.106E+03 -.280E+00 -.397E+02   0.244E+01 0.218E+00 0.927E-01   0.267E-02 -.239E-02 -.503E-03
   -.627E+00 0.252E+02 0.101E+02   0.625E+00 -.252E+02 -.102E+02   0.119E+00 0.493E-01 -.132E+00   -.134E-02 0.275E-03 0.117E-02
   -.531E+01 -.247E+02 0.176E+02   0.532E+01 0.245E+02 -.175E+02   0.419E-01 -.118E+00 -.323E-02   -.742E-04 0.144E-02 -.276E-02
   -.823E+02 0.180E+01 0.147E+03   0.842E+02 -.165E+01 -.148E+03   0.166E+01 0.777E-01 -.124E+01   -.634E-02 -.282E-02 -.545E-03
   -.215E+02 0.204E+02 0.319E+02   0.217E+02 -.206E+02 -.318E+02   0.261E+00 -.183E+00 0.717E-01   0.444E-03 -.226E-03 -.237E-02
   -.297E+02 -.396E+02 0.628E+02   0.298E+02 0.398E+02 -.625E+02   0.138E+00 0.101E+00 0.397E+00   -.381E-02 -.102E-02 0.314E-03
   0.950E+01 0.859E+01 -.135E+03   -.984E+01 -.767E+01 0.139E+03   0.291E+00 -.801E+00 -.361E+01   0.422E-03 -.160E-02 -.108E-02
   0.114E+01 0.922E+02 0.769E+02   -.125E+01 -.101E+03 -.840E+02   0.908E-01 0.787E+01 0.619E+01   0.117E-03 0.734E-03 0.266E-02
   0.910E+01 -.374E+02 0.678E+02   -.908E+01 0.351E+02 -.760E+02   -.257E-01 0.207E+01 0.722E+01   -.438E-04 -.325E-02 0.161E-02
   0.507E+02 -.392E+01 0.632E+02   -.518E+02 0.388E+01 -.708E+02   0.101E+01 0.319E-01 0.658E+01   0.874E-03 0.473E-03 0.329E-02
   0.115E+02 0.183E+02 0.860E+02   -.112E+02 -.188E+02 -.932E+02   -.226E+00 0.521E+00 0.627E+01   0.427E-02 0.839E-03 0.264E-02
   0.788E+01 -.993E+01 0.883E+02   -.698E+01 0.973E+01 -.956E+02   -.788E+00 0.176E+00 0.642E+01   0.478E-02 0.115E-02 0.206E-02
   -.315E+02 0.461E+01 0.730E+02   0.315E+02 -.467E+01 -.799E+02   -.247E-01 0.517E-01 0.606E+01   -.685E-03 0.648E-03 0.304E-02
   -.109E+02 0.142E+02 0.941E+02   0.110E+02 -.148E+02 -.101E+03   -.205E-01 0.570E+00 0.644E+01   -.797E-03 0.184E-02 0.895E-03
   -.150E+02 -.120E+02 0.927E+02   0.145E+02 0.119E+02 -.100E+03   0.401E+00 0.124E+00 0.664E+01   -.182E-02 -.186E-02 0.462E-03
   0.182E+03 0.792E+02 -.672E+01   -.222E+03 -.116E+03 0.199E+01   0.352E+02 0.318E+02 0.410E+01   0.295E-02 0.546E-02 -.139E-02
   -.262E+02 0.276E+03 -.177E+03   0.270E+02 -.295E+03 0.190E+03   -.664E+00 0.165E+02 -.110E+02   -.139E-02 -.199E-02 0.198E-02
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   0.624E+01 0.639E+01 -.742E+02   -.614E+01 -.579E+01 0.790E+02   -.930E-01 -.518E+00 -.424E+01   0.111E-02 -.250E-02 -.152E-02
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   0.170E+02 -.276E+01 0.650E+02   -.187E+02 0.309E+01 -.699E+02   0.149E+01 -.288E+00 0.430E+01   -.265E-02 0.637E-03 -.826E-03
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   -.548E+01 -.115E+02 0.884E+02   0.673E+01 0.115E+02 -.946E+02   -.108E+01 0.322E-01 0.538E+01   -.824E-03 -.153E-02 0.267E-02
   0.190E+02 0.716E+01 0.116E+03   -.209E+02 -.702E+01 -.124E+03   0.160E+01 -.113E+00 0.773E+01   -.650E-03 -.720E-03 0.103E-02
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   -.539E+01 -.595E+01 0.733E+02   0.472E+01 0.581E+01 -.781E+02   0.586E+00 0.133E+00 0.417E+01   -.208E-02 -.277E-02 0.905E-03
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   -.912E+01 0.472E+01 0.909E+02   0.908E+01 -.516E+01 -.975E+02   0.395E-01 0.385E+00 0.579E+01   -.148E-02 0.842E-04 -.185E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.276E+02 -.492E+00   -.536E-12 0.345E-12 -.753E-12   -.108E+02 0.110E+02 0.806E-01   0.830E-03 0.647E-02 -.142E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02261      5.49231      2.37741         0.004319      0.006118      0.000458
      0.01333      9.19733      2.42648        -0.003925     -0.004571     -0.007426
      4.03654      1.89541      2.34673         0.007790      0.001316      0.001613
      3.79159      5.65534      2.39350        -0.011078     -0.000028     -0.000850
      3.79965      9.43278      2.38990        -0.001196     -0.005033     -0.000570
      7.73393      1.89240      2.39609         0.003582     -0.005005      0.003244
      7.58522      5.64932      2.39138         0.002695     -0.001074     -0.000369
      7.57835      9.44515      2.38620         0.000700      0.003008      0.004206
     11.27859      0.04118      9.31502        -0.001962     -0.008117     -0.001907
     11.29889      3.59776      0.06774        -0.000482     -0.002699      0.003611
     -0.01415      7.46421     -0.01332         0.002490     -0.000700     -0.002177
      3.77744     -0.00125     -0.00717        -0.002912      0.000440     -0.006664
      3.76907      3.77600      9.56096         0.004921      0.002915     -0.010404
      3.78452      7.55046      0.00397        -0.004827     -0.001175     -0.003340
      7.53246      0.00612      0.00177         0.005711     -0.003586     -0.006572
      7.56210      3.77149     -0.00979         0.001085      0.000237     -0.005482
      7.55077      7.55065      0.01051         0.004994      0.001976      0.006818
      1.95928     11.26625      7.17718         0.000732     -0.003333      0.005153
      1.83527      3.87793      7.25364        -0.000714      0.003038     -0.001229
      1.89852      7.56456      7.21031        -0.005891     -0.004051     -0.001466
      5.66067      0.00929      7.14200         0.002275      0.002961      0.000877
      5.64910      3.80039      7.19057         0.000958      0.000618      0.001680
      5.67666      7.55428      7.17967        -0.005969     -0.000363     -0.001714
      9.34588      0.06350      7.10308         0.002462     -0.001875     -0.010105
      9.43854      3.78031      7.17779         0.003438      0.005752     -0.001464
      9.42861      7.56935      7.16605        -0.004559      0.008643      0.002896
      1.86934      1.94554      5.03881        -0.002441      0.000213     -0.001848
      1.90735      5.69112      4.77603        -0.001671      0.001178     -0.003389
      1.90709      9.44666      4.78379        -0.000730     -0.004386      0.000308
      5.77542      1.91905      4.79133         0.007700      0.001054     -0.001828
      5.68387      5.67374      4.76896        -0.002979      0.002524      0.004605
      5.67818      9.43721      4.77246         0.000101     -0.001168      0.003939
      9.63669      1.92671      4.70501         0.001367      0.003533      0.005861
      9.46859      5.66218      4.78634         0.004902     -0.000567     -0.001672
      9.45458      9.45854      4.79849         0.001137      0.000869      0.001820
     11.28930      1.79751      0.10303        -0.000411      0.006170      0.004107
     -0.00893      5.70734      0.35871        -0.001795     -0.003144     -0.004697
     -0.00843      9.65412      0.64315        -0.002923      0.005222      0.005653
      3.79235      1.88871      0.36729        -0.000219     -0.004262     -0.000223
      3.78788      5.67292      0.41702        -0.002262      0.001085      0.000510
      3.82170      9.44202      0.41714        -0.004328      0.001739     -0.000280
      7.59858      1.89029      0.40451        -0.000337     -0.001191     -0.001826
      7.56422      5.67352      0.41107         0.001164     -0.003307      0.002708
      7.52945      9.44239      0.41115         0.001235     -0.000461      0.002083
      0.51386      0.53737      2.30446         0.013233      0.006589      0.008467
      0.06440      3.78494      1.90388         0.002818     -0.005454     -0.003010
      0.01545      7.49592      2.00106         0.000746      0.000354     -0.000492
      3.74628      0.02156      1.96483         0.001288      0.005224      0.005386
      3.73409      3.75934      1.97652         0.001085     -0.003903      0.000320
      3.76369      7.55884      1.98840         0.000889      0.001198      0.003227
      7.56587      0.00342      1.96311         0.001235     -0.003470     -0.001504
      7.58241      3.77987      1.97923         0.001648      0.001469      0.002117
      7.58107      7.56028      1.98852        -0.001910     -0.002070      0.001923
      0.11520      1.93432      4.66026         0.003924      0.003724      0.004465
      0.02221      5.62646      4.37417        -0.000822      0.000843      0.001861
      0.02025      9.43235      4.40997        -0.000092      0.002285      0.000860
      3.56563      1.91450      4.12350         0.001119     -0.000293     -0.002278
      3.79048      5.69717      4.36721         0.001718      0.001246      0.000093
      3.78803      9.40516      4.36058        -0.002276      0.001636     -0.002379
      7.52762      1.91693      4.42453        -0.005586      0.001628      0.001355
      7.55922      5.65985      4.36736         0.000492      0.001379     -0.000110
      7.55814      9.44022      4.36100         0.000578     -0.000233      0.001844
      1.36087      1.37911      2.45194        -0.008019     -0.012744      0.004158
      1.90845      5.66075      2.81454         0.000136     -0.003413     -0.000200
      1.88660      9.48578      2.81154         0.000114     -0.000872      0.000218
      5.73752      1.89195      2.78133        -0.006664     -0.001198     -0.000444
      5.67232      5.65348      2.79006         0.001075     -0.005066      0.000997
      5.67182      9.46579      2.78979        -0.002588     -0.000267     -0.001094
      9.44209      1.84320      2.87116         0.003328     -0.001221     -0.000372
      9.45375      5.64474      2.79904        -0.003807     -0.001460      0.003238
      9.47147      9.50370      2.80015         0.002251     -0.001041      0.001121
      1.95114     -0.00633      5.22899        -0.000496      0.003366     -0.004643
      1.95399      3.83185      5.26617         0.004217     -0.001583      0.000793
      1.89425      7.55871      5.21249         0.001018      0.004799     -0.005812
      5.60706      0.01791      5.16996        -0.000681      0.000435     -0.000511
      5.60263      3.78475      5.18215        -0.000581      0.000775     -0.003606
      5.67384      7.55604      5.19215         0.000088      0.002892      0.001888
      9.44120      0.02399      5.16569         0.000440     -0.002022     -0.004082
      9.43947      3.78909      5.19418        -0.002769      0.000718      0.000518
      9.45287      7.55605      5.18324         0.000837      0.000745     -0.000771
      1.95205      1.90262      6.86800         0.000364     -0.000073     -0.004159
      1.88219      5.70849      6.81234        -0.001256     -0.003140      0.001217
      1.92346      9.42653      6.78136        -0.002852      0.005492     -0.001338
      5.64585      1.90541      6.74508         0.000430     -0.004098      0.000520
      5.68593      5.67179      6.75818        -0.003580      0.005037      0.003081
      5.68285      9.44087      6.74937        -0.001470     -0.001766      0.002835
      9.43133      1.90269      6.79726        -0.000432      0.003661      0.003803
      9.44153      5.68267      6.76249         0.001054      0.000637     -0.002509
      9.40308      9.44348      6.73963        -0.001228     -0.000604     -0.001791
      1.90990     -0.04198      9.12819         0.003429     -0.001351      0.001630
      1.88078      3.79149      9.19055        -0.000013     -0.002460      0.001238
      1.88857      7.62349      9.18550         0.000606     -0.002202      0.001337
      5.66706      0.01790      9.14311        -0.000935     -0.002955      0.000867
      5.66888      3.77917      9.17333         0.001864     -0.000094      0.005442
      5.67094      7.55874      9.16440         0.002352     -0.003085      0.001030
      9.39325     11.27709      9.09099         0.000581     -0.003300     -0.000823
      9.43539      3.79450      9.16170         0.001281     -0.000847     -0.000209
      9.44245      7.62638      9.17429        -0.005226     -0.001278      0.001685
      0.00142     11.27205      7.48820        -0.000770      0.002541     -0.000157
      0.00047      3.79724      7.55720        -0.001294     -0.001295     -0.000122
      0.00103      7.57942      7.61202        -0.003826      0.002625     -0.004116
      3.79874     11.30081      7.57466         0.003505      0.002406     -0.004825
      3.78246      3.82356      7.61712        -0.000637     -0.000045     -0.001910
      3.78655      7.54321      7.60635        -0.001930      0.004027     -0.002934
      7.51708      0.02247      7.54314        -0.001305      0.005039     -0.003143
      7.54189      3.78424      7.59463         0.002532      0.002951      0.000925
      7.55594      7.54262      7.59858        -0.001377     -0.001330      0.004240
 -----------------------------------------------------------------------------------
    total drift:                               -0.015824     -0.091195     -0.123761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28448070 eV

  energy  without entropy=    -1176.28448070  energy(sigma->0) =    -1176.28448070
 
 d Force = 0.3827629E-04[ 0.574E-05, 0.708E-04]  d Energy = 0.3719689E-04 0.108E-05
 d Force = 0.3192901E+00[ 0.319E+00, 0.320E+00]  d Ewald  = 0.3192907E+00-0.630E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7778: real time    2.7868


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0499
    FEWALD:  cpu time    0.0030: real time    0.0030

 real space projection operators:
  total allocation   :      26260.81 KBytes
  max/ min on nodes  :       2201.44       2179.41

    ORTHCH:  cpu time    0.3270: real time    0.3296
     LOOP+:  cpu time  366.8195: real time  374.1308


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3198
    SETDIJ:  cpu time    2.4214: real time    2.4361
     EDDAV:  cpu time   58.5885: real time   59.3639
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1224
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4504: real time   62.2445

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.6530463E-06  (-0.4846103E-05)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819687 magnetization       0.0001217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.19860655
  -Hartree energ DENC   =    -26076.90330692
  -exchange      EXHF   =      2658.00988866
  -V(xc)+E(xc)   XCENC  =      3214.40614856
  PAW double counting   =    104461.55499228  -103501.18069435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79002446
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28447993 eV

  energy without entropy =    -1176.28447993  energy(sigma->0) =    -1176.28447993
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3234: real time    0.3243
    SETDIJ:  cpu time    2.4895: real time    2.4954
     EDDAV:  cpu time   63.1308: real time   63.8479
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   65.9446: real time   66.6684

 eigenvalue-minimisations  :  1424
 total energy-change (2. order) :-0.1094246E-05  (-0.5466258E-06)
 number of electron     851.9999972 magnetization      -0.0000000
 augmentation part      163.9819687 magnetization       0.0001217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.19860655
  -Hartree energ DENC   =    -26076.90093815
  -exchange      EXHF   =      2658.00962368
  -V(xc)+E(xc)   XCENC  =      3214.40605920
  PAW double counting   =    104461.46110968  -103501.08723557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79161618
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28448102 eV

  energy without entropy =    -1176.28448102  energy(sigma->0) =    -1176.28448102
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0883       2 -72.0743       3 -72.0784       4 -72.4813       5 -72.5181
       6 -72.0975       7 -72.4348       8 -72.4817       9 -72.0297      10 -72.0493
      11 -72.4174      12 -72.4942      13 -72.4302      14 -72.4971      15 -72.4551
      16 -72.4066      17 -72.4539      18 -72.4652      19 -72.3565      20 -72.4686
      21 -72.4712      22 -72.4652      23 -72.5179      24 -72.3629      25 -72.3748
      26 -72.4673      27 -72.0223      28 -72.4523      29 -72.4953      30 -72.4085
      31 -72.4535      32 -72.4997      33 -72.0484      34 -72.4035      35 -72.4300
      36 -63.8595      37 -64.1006      38 -64.1365      39 -64.1421      40 -64.1647
      41 -64.1785      42 -64.0817      43 -64.1060      44 -64.1117      45 -68.9164
      46 -63.8950      47 -64.6576      48 -64.2032      49 -64.1507      50 -64.1756
      51 -64.1358      52 -64.0961      53 -64.1185      54 -63.8655      55 -64.0811
      56 -64.1415      57 -64.1390      58 -64.1170      59 -64.1849      60 -64.1196
      61 -64.1048      62 -64.1652      63 -68.9166      64 -64.1297      65 -64.1960
      66 -64.6755      67 -64.1251      68 -64.1805      69 -63.8961      70 -64.0937
      71 -64.1499      72 -64.2026      73 -64.1455      74 -64.1358      75 -64.1738
      76 -64.1447      77 -64.1534      78 -64.1160      79 -64.0253      80 -64.0767
      81 -64.4223      82 -64.2411      83 -64.3194      84 -64.1979      85 -64.1663
      86 -64.1874      87 -63.9752      88 -64.0583      89 -64.0936      90 -64.1965
      91 -64.1125      92 -64.1740      93 -64.1265      94 -64.0855      95 -64.1513
      96 -64.1513      97 -64.0243      98 -64.1385      99 -64.4286     100 -63.9815
     101 -64.1960     102 -64.3189     103 -64.0912     104 -64.1817     105 -64.2476
     106 -64.0597     107 -64.1686
 
 
 
 E-fermi :   2.3970     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3970048166

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4905      1.00000
      2     -58.4801      1.00000
      3     -58.4666      1.00000
      4     -58.4657      1.00000
      5     -58.4612      1.00000
      6     -58.4563      1.00000
      7     -58.4445      1.00000
      8     -58.4441      1.00000
      9     -58.4434      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4308      1.00000
     13     -58.4298      1.00000
     14     -58.4149      1.00000
     15     -58.4135      1.00000
     16     -58.4115      1.00000
     17     -58.4098      1.00000
     18     -58.3971      1.00000
     19     -58.3944      1.00000
     20     -58.3933      1.00000
     21     -58.3921      1.00000
     22     -58.3904      1.00000
     23     -58.3657      1.00000
     24     -58.3630      1.00000
     25     -58.3390      1.00000
     26     -58.3332      1.00000
     27     -58.3279      1.00000
     28     -58.1279      1.00000
     29     -58.1244      1.00000
     30     -58.0962      1.00000
     31     -58.0889      1.00000
     32     -58.0673      1.00000
     33     -58.0616      1.00000
     34     -58.0323      1.00000
     35     -58.0304      1.00000
     36     -33.3136      1.00000
     37     -33.2905      1.00000
     38     -33.2786      1.00000
     39     -33.2610      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2337      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2087      1.00000
     46     -33.2048      1.00000
     47     -33.2036      1.00000
     48     -33.1997      1.00000
     49     -33.1914      1.00000
     50     -33.1840      1.00000
     51     -33.1706      1.00000
     52     -33.1638      1.00000
     53     -33.1600      1.00000
     54     -33.1495      1.00000
     55     -33.1398      1.00000
     56     -33.1326      1.00000
     57     -33.1224      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1085      1.00000
     62     -33.0983      1.00000
     63     -33.0918      1.00000
     64     -33.0905      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0716      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0639      1.00000
     72     -33.0519      1.00000
     73     -33.0509      1.00000
     74     -33.0485      1.00000
     75     -33.0450      1.00000
     76     -33.0389      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0272      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0145      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9991      1.00000
     87     -32.9973      1.00000
     88     -32.9921      1.00000
     89     -32.9916      1.00000
     90     -32.9870      1.00000
     91     -32.9781      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9571      1.00000
     96     -32.9482      1.00000
     97     -32.9477      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9353      1.00000
    101     -32.9300      1.00000
    102     -32.9231      1.00000
    103     -32.9176      1.00000
    104     -32.9148      1.00000
    105     -32.9130      1.00000
    106     -32.9044      1.00000
    107     -32.9034      1.00000
    108     -32.8998      1.00000
    109     -32.8882      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8777      1.00000
    114     -32.8689      1.00000
    115     -32.8639      1.00000
    116     -32.8577      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8441      1.00000
    120     -32.8183      1.00000
    121     -32.7911      1.00000
    122     -32.7723      1.00000
    123     -32.7691      1.00000
    124     -32.7648      1.00000
    125     -32.7163      1.00000
    126     -32.7134      1.00000
    127     -32.6994      1.00000
    128     -32.6930      1.00000
    129     -32.6910      1.00000
    130     -32.6844      1.00000
    131     -32.6782      1.00000
    132     -32.6745      1.00000
    133     -32.6710      1.00000
    134     -32.6633      1.00000
    135     -32.6381      1.00000
    136     -32.6311      1.00000
    137     -32.6156      1.00000
    138     -32.6021      1.00000
    139     -32.5709      1.00000
    140     -32.5637      1.00000
    141     -26.5750      1.00000
    142     -17.1677      1.00000
    143     -16.8086      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7020      1.00000
    147     -16.5831      1.00000
    148     -16.5730      1.00000
    149     -16.5222      1.00000
    150     -16.4999      1.00000
    151     -16.4669      1.00000
    152     -16.4270      1.00000
    153     -16.2789      1.00000
    154     -16.2368      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0988      1.00000
    158     -16.0506      1.00000
    159     -15.9795      1.00000
    160     -15.9698      1.00000
    161     -15.9611      1.00000
    162     -15.9529      1.00000
    163     -15.9525      1.00000
    164     -15.9456      1.00000
    165     -15.9085      1.00000
    166     -15.9069      1.00000
    167     -15.8971      1.00000
    168     -15.8831      1.00000
    169     -15.8723      1.00000
    170     -15.8648      1.00000
    171     -15.8552      1.00000
    172     -15.8468      1.00000
    173     -15.8414      1.00000
    174     -15.8296      1.00000
    175     -15.8103      1.00000
    176     -15.8063      1.00000
    177     -15.7808      1.00000
    178     -15.7511      1.00000
    179     -15.6977      1.00000
    180     -15.6665      1.00000
    181     -15.6604      1.00000
    182     -15.6471      1.00000
    183     -15.6396      1.00000
    184     -15.6325      1.00000
    185     -15.6285      1.00000
    186     -15.6057      1.00000
    187     -15.5777      1.00000
    188     -15.5616      1.00000
    189     -15.5543      1.00000
    190     -15.5430      1.00000
    191     -15.5311      1.00000
    192     -15.5261      1.00000
    193     -15.5155      1.00000
    194     -15.4980      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4649      1.00000
    198     -15.4583      1.00000
    199     -15.4467      1.00000
    200     -15.4378      1.00000
    201     -15.4291      1.00000
    202     -15.4105      1.00000
    203     -15.4004      1.00000
    204     -15.3716      1.00000
    205     -15.3470      1.00000
    206     -15.3328      1.00000
    207     -15.3021      1.00000
    208     -15.1687      1.00000
    209     -15.1047      1.00000
    210     -15.0725      1.00000
    211     -15.0442      1.00000
    212     -13.2861      1.00000
    213      -6.4665      1.00000
    214      -6.1002      1.00000
    215      -4.3059      1.00000
    216      -3.0492      1.00000
    217      -3.0159      1.00000
    218      -3.0144      1.00000
    219      -2.9838      1.00000
    220      -2.9784      1.00000
    221      -2.9676      1.00000
    222      -2.9658      1.00000
    223      -2.9556      1.00000
    224      -2.9228      1.00000
    225      -2.9034      1.00000
    226      -2.9009      1.00000
    227      -2.8876      1.00000
    228      -2.8485      1.00000
    229      -2.8463      1.00000
    230      -2.8412      1.00000
    231      -2.8019      1.00000
    232      -2.7697      1.00000
    233      -2.7470      1.00000
    234      -2.7316      1.00000
    235      -2.6411      1.00000
    236      -2.5123      1.00000
    237      -2.5011      1.00000
    238      -2.4301      1.00000
    239      -2.3735      1.00000
    240      -2.3701      1.00000
    241      -2.3243      1.00000
    242      -2.3184      1.00000
    243      -2.2632      1.00000
    244      -2.1694      1.00000
    245      -2.1482      1.00000
    246      -2.1341      1.00000
    247      -2.0917      1.00000
    248      -1.9850      1.00000
    249      -1.9799      1.00000
    250      -1.9783      1.00000
    251      -1.9330      1.00000
    252      -1.9293      1.00000
    253      -1.9203      1.00000
    254      -1.9123      1.00000
    255      -1.9073      1.00000
    256      -1.9025      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8652      1.00000
    260      -1.8572      1.00000
    261      -1.8312      1.00000
    262      -1.8116      1.00000
    263      -1.7806      1.00000
    264      -1.7787      1.00000
    265      -1.7609      1.00000
    266      -1.7430      1.00000
    267      -1.7182      1.00000
    268      -1.7106      1.00000
    269      -1.7017      1.00000
    270      -1.6629      1.00000
    271      -1.6511      1.00000
    272      -1.6405      1.00000
    273      -1.6403      1.00000
    274      -1.6082      1.00000
    275      -1.5947      1.00000
    276      -1.5751      1.00000
    277      -1.5634      1.00000
    278      -1.4591      1.00000
    279      -1.4377      1.00000
    280      -1.4227      1.00000
    281      -1.4126      1.00000
    282      -1.3612      1.00000
    283      -1.3539      1.00000
    284      -1.3189      1.00000
    285      -1.2961      1.00000
    286      -1.2915      1.00000
    287      -1.2611      1.00000
    288      -1.2554      1.00000
    289      -1.2306      1.00000
    290      -1.2231      1.00000
    291      -1.2167      1.00000
    292      -1.2108      1.00000
    293      -1.1824      1.00000
    294      -1.1738      1.00000
    295      -1.1554      1.00000
    296      -1.1468      1.00000
    297      -1.1290      1.00000
    298      -1.1247      1.00000
    299      -1.1094      1.00000
    300      -1.0996      1.00000
    301      -1.0817      1.00000
    302      -1.0783      1.00000
    303      -1.0633      1.00000
    304      -1.0542      1.00000
    305      -1.0375      1.00000
    306      -1.0225      1.00000
    307      -1.0178      1.00000
    308      -0.9943      1.00000
    309      -0.9732      1.00000
    310      -0.9553      1.00000
    311      -0.9519      1.00000
    312      -0.9490      1.00000
    313      -0.9480      1.00000
    314      -0.9124      1.00000
    315      -0.9069      1.00000
    316      -0.9000      1.00000
    317      -0.8394      1.00000
    318      -0.8176      1.00000
    319      -0.7974      1.00000
    320      -0.7555      1.00000
    321      -0.7126      1.00000
    322      -0.7101      1.00000
    323      -0.6316      1.00000
    324      -0.5968      1.00000
    325      -0.5455      1.00000
    326      -0.5320      1.00000
    327      -0.4907      1.00000
    328      -0.3428      1.00000
    329      -0.2879      1.00000
    330      -0.2348      1.00000
    331      -0.2188      1.00000
    332      -0.2048      1.00000
    333      -0.1669      1.00000
    334      -0.1361      1.00000
    335      -0.1245      1.00000
    336      -0.1028      1.00000
    337      -0.1007      1.00000
    338      -0.0852      1.00000
    339      -0.0678      1.00000
    340      -0.0472      1.00000
    341      -0.0395      1.00000
    342      -0.0337      1.00000
    343      -0.0266      1.00000
    344      -0.0155      1.00000
    345       0.0605      1.00000
    346       0.0726      1.00000
    347       0.1167      1.00000
    348       0.1396      1.00000
    349       0.1694      1.00000
    350       0.2884      1.00000
    351       0.3340      1.00000
    352       0.3559      1.00000
    353       0.3792      1.00000
    354       0.4027      1.00000
    355       0.4128      1.00000
    356       0.4480      1.00000
    357       0.4594      1.00000
    358       0.4872      1.00000
    359       0.4928      1.00000
    360       0.5389      1.00000
    361       0.5502      1.00000
    362       0.5604      1.00000
    363       0.5943      1.00000
    364       0.6279      1.00000
    365       0.6535      1.00000
    366       0.6638      1.00000
    367       0.6886      1.00000
    368       0.7165      1.00000
    369       0.7249      1.00000
    370       0.7496      1.00000
    371       0.7785      1.00000
    372       0.8000      1.00000
    373       0.8312      1.00000
    374       0.8410      1.00000
    375       0.9296      1.00000
    376       0.9352      1.00000
    377       0.9989      1.00000
    378       1.0336      1.00000
    379       1.0664      1.00000
    380       1.0762      1.00000
    381       1.0878      1.00000
    382       1.1356      1.00000
    383       1.1620      1.00000
    384       1.1838      1.00000
    385       1.1938      1.00000
    386       1.2212      1.00000
    387       1.2460      1.00000
    388       1.2650      1.00000
    389       1.2971      1.00000
    390       1.2985      1.00000
    391       1.3115      1.00000
    392       1.3250      1.00000
    393       1.3645      1.00000
    394       1.3693      1.00000
    395       1.3725      1.00000
    396       1.3910      1.00000
    397       1.3949      1.00000
    398       1.4005      1.00000
    399       1.4164      1.00000
    400       1.4241      1.00000
    401       1.4381      1.00000
    402       1.4436      1.00000
    403       1.4514      1.00000
    404       1.4866      1.00000
    405       1.5098      1.00000
    406       1.5461      1.00000
    407       1.5603      1.00000
    408       1.5916      1.00000
    409       1.6221      1.00000
    410       1.6453      1.00000
    411       1.6625      1.00000
    412       1.6801      1.00000
    413       1.7801      1.00000
    414       1.8627      1.00000
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    419       1.9840      1.00000
    420       1.9904      1.00000
    421       2.0074      1.00000
    422       2.0263      1.00000
    423       2.0858      1.00000
    424       2.1327      1.00000
    425       2.1389      1.00000
    426       2.1573      1.00000
    427       5.0224      0.00000
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    439       6.9916      0.00000
    440       7.0578      0.00000
    441       7.0896      0.00000
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    443       7.1011      0.00000
    444       7.1122      0.00000
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    466       7.4259      0.00000
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    469       7.4669      0.00000
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    500       7.9929      0.00000
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    565      10.1607      0.00000
    566      10.1972      0.00000
    567      10.2140      0.00000
    568      10.2283      0.00000
 Fermi energy:         2.3970048166

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4906      1.00000
      2     -58.4801      1.00000
      3     -58.4667      1.00000
      4     -58.4656      1.00000
      5     -58.4611      1.00000
      6     -58.4563      1.00000
      7     -58.4445      1.00000
      8     -58.4441      1.00000
      9     -58.4434      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4308      1.00000
     13     -58.4298      1.00000
     14     -58.4149      1.00000
     15     -58.4135      1.00000
     16     -58.4115      1.00000
     17     -58.4098      1.00000
     18     -58.3976      1.00000
     19     -58.3943      1.00000
     20     -58.3932      1.00000
     21     -58.3922      1.00000
     22     -58.3900      1.00000
     23     -58.3657      1.00000
     24     -58.3630      1.00000
     25     -58.3389      1.00000
     26     -58.3333      1.00000
     27     -58.3279      1.00000
     28     -58.1287      1.00000
     29     -58.1236      1.00000
     30     -58.0976      1.00000
     31     -58.0875      1.00000
     32     -58.0685      1.00000
     33     -58.0604      1.00000
     34     -58.0326      1.00000
     35     -58.0301      1.00000
     36     -33.3136      1.00000
     37     -33.2905      1.00000
     38     -33.2786      1.00000
     39     -33.2610      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2337      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2087      1.00000
     46     -33.2048      1.00000
     47     -33.2036      1.00000
     48     -33.1997      1.00000
     49     -33.1914      1.00000
     50     -33.1840      1.00000
     51     -33.1706      1.00000
     52     -33.1638      1.00000
     53     -33.1600      1.00000
     54     -33.1495      1.00000
     55     -33.1398      1.00000
     56     -33.1326      1.00000
     57     -33.1224      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1085      1.00000
     62     -33.0983      1.00000
     63     -33.0918      1.00000
     64     -33.0905      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0717      1.00000
     68     -33.0693      1.00000
     69     -33.0691      1.00000
     70     -33.0644      1.00000
     71     -33.0639      1.00000
     72     -33.0519      1.00000
     73     -33.0509      1.00000
     74     -33.0485      1.00000
     75     -33.0450      1.00000
     76     -33.0389      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0272      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0145      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9992      1.00000
     87     -32.9973      1.00000
     88     -32.9921      1.00000
     89     -32.9917      1.00000
     90     -32.9870      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9571      1.00000
     96     -32.9482      1.00000
     97     -32.9477      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9353      1.00000
    101     -32.9300      1.00000
    102     -32.9231      1.00000
    103     -32.9177      1.00000
    104     -32.9147      1.00000
    105     -32.9130      1.00000
    106     -32.9045      1.00000
    107     -32.9033      1.00000
    108     -32.8997      1.00000
    109     -32.8882      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8693      1.00000
    115     -32.8636      1.00000
    116     -32.8577      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8441      1.00000
    120     -32.8183      1.00000
    121     -32.7915      1.00000
    122     -32.7723      1.00000
    123     -32.7690      1.00000
    124     -32.7647      1.00000
    125     -32.7160      1.00000
    126     -32.7137      1.00000
    127     -32.7000      1.00000
    128     -32.6930      1.00000
    129     -32.6904      1.00000
    130     -32.6846      1.00000
    131     -32.6780      1.00000
    132     -32.6746      1.00000
    133     -32.6707      1.00000
    134     -32.6632      1.00000
    135     -32.6380      1.00000
    136     -32.6312      1.00000
    137     -32.6156      1.00000
    138     -32.6021      1.00000
    139     -32.5703      1.00000
    140     -32.5643      1.00000
    141     -26.5745      1.00000
    142     -17.1677      1.00000
    143     -16.8086      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5831      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4999      1.00000
    151     -16.4670      1.00000
    152     -16.4268      1.00000
    153     -16.2789      1.00000
    154     -16.2368      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0988      1.00000
    158     -16.0507      1.00000
    159     -15.9794      1.00000
    160     -15.9698      1.00000
    161     -15.9611      1.00000
    162     -15.9536      1.00000
    163     -15.9517      1.00000
    164     -15.9456      1.00000
    165     -15.9085      1.00000
    166     -15.9068      1.00000
    167     -15.8971      1.00000
    168     -15.8830      1.00000
    169     -15.8723      1.00000
    170     -15.8649      1.00000
    171     -15.8552      1.00000
    172     -15.8470      1.00000
    173     -15.8413      1.00000
    174     -15.8297      1.00000
    175     -15.8104      1.00000
    176     -15.8061      1.00000
    177     -15.7807      1.00000
    178     -15.7511      1.00000
    179     -15.6979      1.00000
    180     -15.6665      1.00000
    181     -15.6603      1.00000
    182     -15.6470      1.00000
    183     -15.6397      1.00000
    184     -15.6324      1.00000
    185     -15.6286      1.00000
    186     -15.6057      1.00000
    187     -15.5777      1.00000
    188     -15.5615      1.00000
    189     -15.5541      1.00000
    190     -15.5433      1.00000
    191     -15.5309      1.00000
    192     -15.5262      1.00000
    193     -15.5155      1.00000
    194     -15.4980      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4649      1.00000
    198     -15.4582      1.00000
    199     -15.4467      1.00000
    200     -15.4378      1.00000
    201     -15.4290      1.00000
    202     -15.4109      1.00000
    203     -15.4005      1.00000
    204     -15.3716      1.00000
    205     -15.3469      1.00000
    206     -15.3330      1.00000
    207     -15.3022      1.00000
    208     -15.1693      1.00000
    209     -15.1062      1.00000
    210     -15.0722      1.00000
    211     -15.0431      1.00000
    212     -13.2854      1.00000
    213      -6.4720      1.00000
    214      -6.1011      1.00000
    215      -4.2967      1.00000
    216      -3.0492      1.00000
    217      -3.0158      1.00000
    218      -3.0144      1.00000
    219      -2.9841      1.00000
    220      -2.9783      1.00000
    221      -2.9675      1.00000
    222      -2.9659      1.00000
    223      -2.9555      1.00000
    224      -2.9229      1.00000
    225      -2.9034      1.00000
    226      -2.9009      1.00000
    227      -2.8875      1.00000
    228      -2.8486      1.00000
    229      -2.8462      1.00000
    230      -2.8412      1.00000
    231      -2.8019      1.00000
    232      -2.7697      1.00000
    233      -2.7472      1.00000
    234      -2.7315      1.00000
    235      -2.6411      1.00000
    236      -2.5131      1.00000
    237      -2.5004      1.00000
    238      -2.4302      1.00000
    239      -2.3735      1.00000
    240      -2.3698      1.00000
    241      -2.3241      1.00000
    242      -2.3185      1.00000
    243      -2.2630      1.00000
    244      -2.1695      1.00000
    245      -2.1484      1.00000
    246      -2.1336      1.00000
    247      -2.0920      1.00000
    248      -1.9845      1.00000
    249      -1.9802      1.00000
    250      -1.9781      1.00000
    251      -1.9330      1.00000
    252      -1.9291      1.00000
    253      -1.9206      1.00000
    254      -1.9125      1.00000
    255      -1.9066      1.00000
    256      -1.9024      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8651      1.00000
    260      -1.8571      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7808      1.00000
    264      -1.7784      1.00000
    265      -1.7610      1.00000
    266      -1.7429      1.00000
    267      -1.7182      1.00000
    268      -1.7106      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6510      1.00000
    272      -1.6408      1.00000
    273      -1.6394      1.00000
    274      -1.6083      1.00000
    275      -1.5946      1.00000
    276      -1.5748      1.00000
    277      -1.5641      1.00000
    278      -1.4596      1.00000
    279      -1.4373      1.00000
    280      -1.4230      1.00000
    281      -1.4124      1.00000
    282      -1.3610      1.00000
    283      -1.3542      1.00000
    284      -1.3190      1.00000
    285      -1.2960      1.00000
    286      -1.2916      1.00000
    287      -1.2610      1.00000
    288      -1.2555      1.00000
    289      -1.2305      1.00000
    290      -1.2234      1.00000
    291      -1.2164      1.00000
    292      -1.2111      1.00000
    293      -1.1824      1.00000
    294      -1.1737      1.00000
    295      -1.1553      1.00000
    296      -1.1470      1.00000
    297      -1.1279      1.00000
    298      -1.1258      1.00000
    299      -1.1090      1.00000
    300      -1.0999      1.00000
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    303      -1.0627      1.00000
    304      -1.0545      1.00000
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    308      -0.9943      1.00000
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    432       6.8925      0.00000
    433       6.9074      0.00000
    434       6.9260      0.00000
    435       6.9500      0.00000
    436       6.9595      0.00000
    437       6.9664      0.00000
    438       6.9771      0.00000
    439       6.9916      0.00000
    440       7.0578      0.00000
    441       7.0896      0.00000
    442       7.0946      0.00000
    443       7.1003      0.00000
    444       7.1125      0.00000
    445       7.1156      0.00000
    446       7.1324      0.00000
    447       7.1386      0.00000
    448       7.1534      0.00000
    449       7.1551      0.00000
    450       7.1753      0.00000
    451       7.1893      0.00000
    452       7.1985      0.00000
    453       7.2086      0.00000
    454       7.2271      0.00000
    455       7.2622      0.00000
    456       7.2669      0.00000
    457       7.2739      0.00000
    458       7.2765      0.00000
    459       7.2900      0.00000
    460       7.3059      0.00000
    461       7.3248      0.00000
    462       7.3529      0.00000
    463       7.3600      0.00000
    464       7.3887      0.00000
    465       7.3985      0.00000
    466       7.4259      0.00000
    467       7.4324      0.00000
    468       7.4412      0.00000
    469       7.4664      0.00000
    470       7.4709      0.00000
    471       7.4877      0.00000
    472       7.5087      0.00000
    473       7.5117      0.00000
    474       7.5398      0.00000
    475       7.5545      0.00000
    476       7.5614      0.00000
    477       7.5752      0.00000
    478       7.5956      0.00000
    479       7.6046      0.00000
    480       7.6097      0.00000
    481       7.6222      0.00000
    482       7.6272      0.00000
    483       7.6648      0.00000
    484       7.6742      0.00000
    485       7.6902      0.00000
    486       7.7195      0.00000
    487       7.7379      0.00000
    488       7.7638      0.00000
    489       7.7794      0.00000
    490       7.8680      0.00000
    491       7.8749      0.00000
    492       7.8794      0.00000
    493       7.8860      0.00000
    494       7.9109      0.00000
    495       7.9181      0.00000
    496       7.9523      0.00000
    497       7.9628      0.00000
    498       7.9671      0.00000
    499       7.9817      0.00000
    500       7.9928      0.00000
    501       8.0176      0.00000
    502       8.0420      0.00000
    503       8.0572      0.00000
    504       8.1056      0.00000
    505       8.1683      0.00000
    506       8.2444      0.00000
    507       8.2810      0.00000
    508       8.2876      0.00000
    509       8.3015      0.00000
    510       8.3431      0.00000
    511       8.3449      0.00000
    512       8.3792      0.00000
    513       8.3824      0.00000
    514       8.3874      0.00000
    515       8.4077      0.00000
    516       8.4289      0.00000
    517       8.4596      0.00000
    518       8.4745      0.00000
    519       8.4832      0.00000
    520       8.5050      0.00000
    521       8.5758      0.00000
    522       8.5949      0.00000
    523       8.5966      0.00000
    524       8.6548      0.00000
    525       8.6601      0.00000
    526       8.7339      0.00000
    527       8.8288      0.00000
    528       8.8455      0.00000
    529       8.8784      0.00000
    530       8.9015      0.00000
    531       8.9499      0.00000
    532       8.9828      0.00000
    533       9.0095      0.00000
    534       9.0269      0.00000
    535       9.0548      0.00000
    536       9.1118      0.00000
    537       9.1545      0.00000
    538       9.1918      0.00000
    539       9.1948      0.00000
    540       9.2213      0.00000
    541       9.2337      0.00000
    542       9.2626      0.00000
    543       9.2733      0.00000
    544       9.3514      0.00000
    545       9.3629      0.00000
    546       9.4987      0.00000
    547       9.5308      0.00000
    548       9.6912      0.00000
    549       9.7132      0.00000
    550       9.7861      0.00000
    551       9.8222      0.00000
    552       9.8249      0.00000
    553       9.8509      0.00000
    554       9.8889      0.00000
    555       9.9012      0.00000
    556       9.9192      0.00000
    557       9.9378      0.00000
    558       9.9633      0.00000
    559       9.9834      0.00000
    560      10.0128      0.00000
    561      10.0651      0.00000
    562      10.0678      0.00000
    563      10.0946      0.00000
    564      10.1436      0.00000
    565      10.1602      0.00000
    566      10.1971      0.00000
    567      10.2143      0.00000
    568      10.2286      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.840 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.507  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.545
 -0.028   0.002   7.507  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.545  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.019   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.051  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.566  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.008  -0.315   0.031  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.454   0.214   0.010   0.453  -0.019   0.290  -0.133
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.164  -0.071   0.082   0.585   0.177  -1.889   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.071   4.300  -0.601  -0.052  -1.332   0.043  -2.676   0.374
 -0.015  -0.293   0.043   0.017  -0.002   0.214   0.058  -0.010   0.082  -0.601   8.547   0.056   0.524  -0.057   0.371  -5.566
 -0.001   0.008   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.056   3.256   0.058  -0.373   0.031  -0.039
 -0.032  -0.315   0.094   0.062  -0.003   0.453   0.301  -0.015   0.177  -1.332   0.524   0.058  10.451  -0.121   0.867  -0.362
  0.003   0.031  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.043  -0.057  -0.373  -0.121   1.133  -0.027   0.040
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.676   0.371   0.031   0.867  -0.027   1.692  -0.243
  0.014   0.193  -0.036  -0.015   0.001  -0.133  -0.035   0.006  -0.056   0.374  -5.566  -0.039  -0.362   0.040  -0.243   3.668
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.039  -2.068  -0.038   0.242  -0.019   0.027
  0.028   0.199  -0.079  -0.055   0.003  -0.287  -0.208   0.010  -0.121   0.864  -0.364  -0.038  -6.928   0.084  -0.581   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.616  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.315   1.673  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.350
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.679  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.551   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.296  57.817 725.944



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1188: real time    0.1188
    FORLOC:  cpu time    0.0327: real time    0.0327
    FORHF :  cpu time  114.3535: real time  115.2454
    FORNL :  cpu time    0.8055: real time    0.8145
    STRESS:  cpu time    2.4248: real time    2.4315
    FORCOR:  cpu time    0.3448: real time    0.3461
    FORHAR:  cpu time    0.0452: real time    0.0463
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21478.04096-21477.79771-14969.88018   210.83101   312.64064   305.22742
  Hartree  7278.25554  7280.57481 11518.06537    88.75930   194.25156   190.38133
  E(xc)   -3311.04597 -3311.05132 -3309.94057     0.37562     0.23052     0.22092
  Local     -82.46376   -85.58312-10777.57350  -276.21001  -498.81089  -487.78851
  n-local -1039.51157 -1039.38167 -1036.41904    -2.48955    -2.45599    -2.48923
  augment  2306.34861  2306.30189  2302.15006    -1.31533     0.28760     0.29734
  Kinetic 15836.35033 15836.25686 15789.60094   -19.28629    -4.02476    -3.71516
  Fock    -2681.56070 -2681.40955 -2681.32148    -0.66351    -1.04945    -1.03772
  -------------------------------------------------------------------------------------
  Total      -2.42525    -2.84659     3.92481     0.00124     1.06922     1.09639
  in kB      -3.16468    -3.71449     5.12144     0.00161     1.39521     1.43067
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.882E+02 -.400E+01   0.115E+02 -.890E+02 0.429E+01   0.846E-01 -.268E+01 -.541E+00   -.151E-02 0.324E-03 0.431E-03
   0.153E+02 -.192E+03 0.166E+02   -.154E+02 0.189E+03 -.181E+02   -.539E-01 -.206E+01 -.158E+01   0.104E-02 -.237E-03 -.714E-04
   0.191E+03 -.153E+02 -.180E+02   -.188E+03 0.155E+02 0.196E+02   0.202E+01 0.445E-01 0.154E+01   0.234E-02 0.124E-02 0.115E-02
   0.312E+02 0.532E+02 0.198E+01   -.313E+02 -.532E+02 -.196E+01   0.608E-01 -.931E-02 0.104E+00   0.163E-02 -.260E-03 0.356E-03
   0.444E+02 -.445E+02 0.381E+00   -.442E+02 0.443E+02 -.401E+00   0.330E+00 -.282E+00 0.368E-01   0.117E-02 0.654E-03 0.838E-03
   -.894E+02 0.104E+02 0.196E+01   0.903E+02 -.104E+02 -.236E+01   0.259E+01 -.416E-01 0.488E+00   -.115E-02 0.984E-03 -.172E-03
   -.177E+02 0.158E+02 0.897E+00   0.180E+02 -.161E+02 -.888E+00   0.301E+00 -.297E+00 0.405E-01   -.113E-02 0.151E-02 0.905E-03
   -.528E+02 -.304E+02 -.117E+01   0.528E+02 0.304E+02 0.114E+01   0.458E-01 0.182E-01 -.505E-01   -.807E-03 -.544E-03 -.914E-05
   0.149E+02 0.105E+02 -.294E+03   -.154E+02 -.973E+01 0.292E+03   -.358E+00 0.153E+01 -.155E+01   0.812E-03 0.169E-02 -.342E-03
   -.122E+01 0.793E+02 -.148E+03   0.108E+01 -.812E+02 0.150E+03   -.606E-01 -.167E+01 0.118E+01   -.181E-02 0.862E-03 -.372E-03
   -.545E+00 -.105E+03 -.413E+02   0.293E+00 0.102E+03 0.403E+02   -.227E+00 -.232E+01 -.139E+00   -.185E-03 0.405E-03 0.117E-02
   0.457E+02 -.304E+02 -.446E+02   -.456E+02 0.303E+02 0.448E+02   -.152E+00 0.129E-01 0.144E+00   0.879E-03 -.523E-03 0.944E-03
   0.432E+02 0.295E+02 -.617E+02   -.434E+02 -.296E+02 0.614E+02   -.111E-01 -.155E+00 -.339E+00   0.479E-03 -.261E-03 0.845E-03
   0.235E+02 0.471E+01 -.181E+02   -.234E+02 -.471E+01 0.181E+02   0.744E-02 -.960E-01 -.243E-01   0.259E-02 0.308E-04 0.912E-03
   -.475E+02 -.210E+02 -.296E+02   0.474E+02 0.210E+02 0.300E+02   -.117E-02 -.866E-02 0.355E+00   -.246E-02 0.180E-03 0.207E-02
   -.204E+02 0.218E+02 -.321E+02   0.206E+02 -.219E+02 0.319E+02   0.155E+00 -.133E+00 -.113E+00   -.162E-02 0.714E-03 0.462E-03
   -.252E+02 -.276E-01 -.105E+02   0.253E+02 0.466E-01 0.105E+02   -.104E+00 -.108E+00 0.140E+00   -.956E-03 0.398E-03 0.137E-03
   0.297E+02 -.304E+02 -.158E+00   -.289E+02 0.296E+02 0.160E+00   0.600E+00 -.611E+00 -.372E-01   0.560E-03 0.422E-05 0.634E-03
   -.101E+01 0.192E+02 0.583E+01   0.459E+00 -.183E+02 -.542E+01   -.940E+00 0.591E+00 0.280E+00   0.115E-02 -.117E-03 -.215E-03
   0.240E+02 -.470E+01 -.536E+01   -.240E+02 0.464E+01 0.532E+01   0.925E-01 -.119E+00 0.640E-01   0.136E-02 0.188E-02 -.349E-03
   0.638E+01 -.237E+02 0.418E+01   -.633E+01 0.236E+02 -.412E+01   0.135E+00 -.704E-01 -.163E+00   -.344E-03 -.560E-03 -.501E-03
   0.236E+01 0.226E+02 0.181E+02   -.248E+01 -.224E+02 -.179E+02   -.155E+00 0.171E+00 0.174E+00   0.239E-03 0.477E-03 -.675E-04
   0.199E+01 -.679E+00 0.256E+00   -.188E+01 0.565E+00 -.246E+00   0.111E+00 -.419E-01 0.195E-01   0.153E-02 -.251E-03 -.850E-03
   -.179E+02 -.763E+00 -.540E+01   0.170E+02 0.133E+01 0.499E+01   -.618E+00 0.809E+00 -.277E+00   -.176E-02 -.309E-03 0.102E-02
   -.283E+01 0.319E+01 0.181E+00   0.305E+01 -.343E+01 -.188E+00   0.136E+00 -.212E+00 -.107E-02   -.104E-02 -.381E-03 -.566E-03
   -.214E+02 -.238E+01 -.176E+02   0.212E+02 0.246E+01 0.175E+02   -.151E+00 0.382E-01 -.157E+00   -.465E-03 -.126E-02 -.127E-02
   -.110E+02 -.152E+02 0.294E+03   0.103E+02 0.157E+02 -.291E+03   -.147E+01 0.313E+00 0.147E+01   0.877E-03 0.165E-02 -.131E-02
   0.205E+02 0.486E+02 0.308E+02   -.205E+02 -.486E+02 -.313E+02   0.388E-01 0.907E-02 -.359E+00   0.880E-03 -.102E-02 -.132E-03
   0.291E+02 -.459E+02 0.456E+02   -.291E+02 0.459E+02 -.459E+02   -.479E-01 0.101E+00 -.125E+00   0.159E-02 0.700E-03 -.588E-03
   0.109E+03 0.518E+00 0.406E+02   -.106E+03 -.283E+00 -.397E+02   0.244E+01 0.217E+00 0.931E-01   0.154E-03 -.565E-03 -.607E-03
   -.626E+00 0.251E+02 0.101E+02   0.622E+00 -.252E+02 -.101E+02   0.119E+00 0.491E-01 -.131E+00   0.181E-03 0.444E-03 -.472E-03
   -.531E+01 -.247E+02 0.176E+02   0.532E+01 0.245E+02 -.175E+02   0.418E-01 -.117E+00 -.323E-02   0.253E-04 0.356E-03 -.142E-02
   -.823E+02 0.179E+01 0.147E+03   0.842E+02 -.165E+01 -.148E+03   0.166E+01 0.774E-01 -.124E+01   -.182E-02 -.355E-03 -.123E-03
   -.215E+02 0.204E+02 0.319E+02   0.217E+02 -.206E+02 -.318E+02   0.262E+00 -.183E+00 0.716E-01   -.711E-03 -.320E-03 -.907E-03
   -.297E+02 -.396E+02 0.628E+02   0.298E+02 0.398E+02 -.625E+02   0.138E+00 0.101E+00 0.397E+00   -.184E-02 -.684E-03 -.349E-03
   0.950E+01 0.860E+01 -.135E+03   -.984E+01 -.768E+01 0.139E+03   0.291E+00 -.801E+00 -.361E+01   0.130E-03 -.440E-03 -.398E-03
   0.115E+01 0.922E+02 0.769E+02   -.125E+01 -.101E+03 -.840E+02   0.908E-01 0.787E+01 0.619E+01   -.194E-03 0.421E-03 0.108E-02
   0.910E+01 -.374E+02 0.678E+02   -.908E+01 0.351E+02 -.760E+02   -.260E-01 0.207E+01 0.722E+01   -.142E-03 -.115E-02 0.838E-03
   0.507E+02 -.392E+01 0.632E+02   -.518E+02 0.388E+01 -.707E+02   0.101E+01 0.317E-01 0.658E+01   0.471E-03 0.121E-03 0.161E-02
   0.115E+02 0.183E+02 0.860E+02   -.113E+02 -.188E+02 -.932E+02   -.225E+00 0.521E+00 0.627E+01   0.201E-02 0.456E-03 0.142E-02
   0.789E+01 -.993E+01 0.883E+02   -.699E+01 0.973E+01 -.956E+02   -.787E+00 0.176E+00 0.642E+01   0.231E-02 0.355E-03 0.104E-02
   -.315E+02 0.461E+01 0.730E+02   0.315E+02 -.467E+01 -.799E+02   -.245E-01 0.519E-01 0.606E+01   -.337E-03 0.373E-03 0.142E-02
   -.109E+02 0.142E+02 0.941E+02   0.110E+02 -.148E+02 -.101E+03   -.204E-01 0.570E+00 0.644E+01   -.329E-03 0.988E-03 0.582E-03
   -.150E+02 -.120E+02 0.927E+02   0.145E+02 0.119E+02 -.100E+03   0.401E+00 0.124E+00 0.664E+01   -.100E-02 -.777E-03 0.237E-03
   0.182E+03 0.792E+02 -.672E+01   -.222E+03 -.116E+03 0.199E+01   0.352E+02 0.317E+02 0.410E+01   0.145E-02 0.212E-02 -.196E-03
   -.262E+02 0.276E+03 -.177E+03   0.270E+02 -.295E+03 0.190E+03   -.664E+00 0.165E+02 -.110E+02   -.652E-03 -.703E-03 0.890E-03
   -.126E+01 0.541E+02 -.746E+02   0.142E+01 -.638E+02 0.796E+02   -.136E+00 0.849E+01 -.443E+01   -.694E-03 0.845E-04 0.132E-02
   0.632E+02 -.305E+02 -.122E+03   -.657E+02 0.299E+02 0.129E+03   0.218E+01 0.605E+00 -.685E+01   0.713E-03 -.675E-04 0.579E-03
   0.840E+02 0.379E+02 -.122E+03   -.871E+02 -.374E+02 0.129E+03   0.272E+01 -.484E+00 -.623E+01   0.649E-03 -.728E-03 0.127E-02
   0.187E+02 0.808E+01 -.101E+03   -.194E+02 -.888E+01 0.108E+03   0.642E+00 0.699E+00 -.644E+01   0.157E-02 0.120E-03 0.192E-03
   -.337E+02 -.233E+02 -.108E+03   0.326E+02 0.238E+02 0.116E+03   0.101E+01 -.485E+00 -.673E+01   -.956E-03 0.956E-03 0.716E-03
   -.185E+02 0.280E+02 -.102E+03   0.175E+02 -.286E+02 0.109E+03   0.925E+00 0.604E+00 -.599E+01   -.846E-03 0.664E-03 0.661E-03
   -.155E+02 0.356E+01 -.106E+03   0.157E+02 -.425E+01 0.114E+03   -.119E+00 0.609E+00 -.676E+01   -.532E-03 -.836E-03 0.176E-03
   -.968E+01 -.955E+01 0.137E+03   0.878E+01 0.985E+01 -.141E+03   0.788E+00 -.264E+00 0.384E+01   0.110E-02 -.303E-03 -.107E-02
   -.611E+01 0.316E+02 -.710E+02   0.635E+01 -.317E+02 0.778E+02   -.213E+00 0.276E-01 -.591E+01   -.134E-02 -.418E-03 0.329E-03
   0.483E+01 -.492E+02 -.624E+02   -.490E+01 0.502E+02 0.698E+02   0.589E-01 -.922E+00 -.647E+01   0.717E-03 -.272E-03 0.472E-05
   0.352E+02 -.914E+01 -.674E+02   -.326E+02 0.913E+01 0.756E+02   -.232E+01 0.136E-01 -.717E+01   0.161E-02 -.324E-03 -.629E-03
   0.117E+02 0.156E+02 -.928E+02   -.115E+02 -.152E+02 0.100E+03   -.187E+00 -.390E+00 -.667E+01   0.824E-03 -.349E-03 -.122E-02
   0.112E+02 -.848E+01 -.889E+02   -.112E+02 0.761E+01 0.963E+02   -.498E-01 0.761E+00 -.650E+01   0.375E-03 -.206E-04 -.494E-03
   -.937E+02 -.114E+01 -.754E+02   0.103E+03 0.125E+01 0.824E+02   -.811E+01 -.952E-01 -.606E+01   -.262E-02 0.647E-04 -.367E-03
   -.162E+02 0.116E+02 -.956E+02   0.171E+02 -.117E+02 0.103E+03   -.762E+00 0.949E-01 -.659E+01   -.329E-04 -.501E-03 -.857E-03
   -.176E+02 -.109E+02 -.865E+02   0.181E+02 0.107E+02 0.937E+02   -.448E+00 0.232E+00 -.632E+01   -.368E-03 -.445E-03 -.783E-03
   -.830E+02 -.183E+03 0.218E+01   0.120E+03 0.223E+03 0.267E+01   -.321E+02 -.350E+02 -.421E+01   -.112E-02 -.689E-03 -.798E-03
   0.228E+02 0.344E+02 0.108E+03   -.232E+02 -.333E+02 -.116E+03   0.377E+00 -.993E+00 0.671E+01   0.181E-02 0.523E-03 -.664E-04
   0.295E+02 -.638E+02 0.121E+03   -.288E+02 0.663E+02 -.129E+03   -.665E+00 -.220E+01 0.685E+01   0.157E-02 0.715E-03 0.924E-03
   -.506E+02 0.168E+01 0.732E+02   0.601E+02 -.190E+01 -.782E+02   -.826E+01 0.193E+00 0.435E+01   -.272E-02 0.417E-03 -.213E-03
   -.452E+01 0.143E+02 0.106E+03   0.535E+01 -.143E+02 -.114E+03   -.724E+00 0.453E-01 0.677E+01   0.756E-03 0.120E-02 -.440E-03
   -.926E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.824E+00 -.609E+00 0.651E+01   0.486E-03 -.962E-04 0.257E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.713E+00 0.110E+02   -.101E-02 0.444E-03 -.391E-03
   -.291E+02 0.187E+02 0.103E+03   0.299E+02 -.177E+02 -.110E+03   -.707E+00 -.885E+00 0.606E+01   -.176E-02 -.268E-03 0.285E-03
   -.388E+02 -.847E+02 0.120E+03   0.383E+02 0.879E+02 -.127E+03   0.383E+00 -.281E+01 0.611E+01   -.227E-02 0.361E-03 0.281E-03
   0.203E+01 -.478E+02 0.171E+03   -.119E+01 0.495E+02 -.181E+03   -.736E+00 -.141E+01 0.841E+01   0.465E-03 -.148E-02 -.723E-03
   -.139E+02 0.339E+02 0.162E+03   0.158E+02 -.335E+02 -.170E+03   -.159E+01 -.288E+00 0.664E+01   -.990E-03 -.819E-03 -.545E-03
   0.119E+02 0.117E+00 0.104E+03   -.121E+02 0.293E+00 -.110E+03   0.153E+00 -.354E+00 0.540E+01   0.489E-03 0.921E-03 -.300E-03
   0.334E+02 -.219E+02 0.125E+03   -.357E+02 0.219E+02 -.133E+03   0.196E+01 -.444E-01 0.706E+01   -.321E-03 0.516E-03 -.856E-03
   0.374E+02 0.149E+02 0.106E+03   -.399E+02 -.143E+02 -.113E+03   0.215E+01 -.501E+00 0.567E+01   0.216E-04 -.135E-02 -.146E-02
   -.112E+01 0.251E+01 0.102E+03   0.913E+00 -.260E+01 -.109E+03   0.186E+00 0.763E-01 0.603E+01   0.760E-03 -.818E-03 -.119E-02
   -.176E+02 -.315E+02 0.157E+03   0.168E+02 0.326E+02 -.166E+03   0.722E+00 -.977E+00 0.759E+01   -.569E-03 -.563E-03 -.762E-03
   -.640E+00 0.310E+02 0.128E+03   -.121E+01 -.317E+02 -.134E+03   0.162E+01 0.584E+00 0.555E+01   -.139E-03 0.703E-03 0.337E-04
   -.846E+01 0.826E+00 0.113E+03   0.837E+01 -.820E+00 -.121E+03   0.845E-01 -.485E-02 0.674E+01   -.105E-02 -.258E-03 -.512E-03
   -.198E+02 -.783E+01 -.133E+03   0.213E+02 0.835E+01 0.148E+03   -.127E+01 -.454E+00 -.128E+02   -.108E-03 0.704E-04 0.784E-03
   0.624E+01 0.639E+01 -.742E+02   -.614E+01 -.580E+01 0.790E+02   -.931E-01 -.517E+00 -.424E+01   0.353E-03 -.945E-03 -.645E-03
   0.119E+02 0.486E+01 -.886E+02   -.120E+02 -.608E+01 0.948E+02   0.373E-01 0.107E+01 -.543E+01   0.152E-02 -.260E-03 -.137E-02
   0.220E+02 -.672E+01 -.918E+02   -.229E+02 0.694E+01 0.999E+02   0.773E+00 -.198E+00 -.709E+01   -.562E-03 -.255E-03 -.155E-02
   -.477E+01 0.756E+01 -.914E+02   0.524E+01 -.736E+01 0.981E+02   -.411E+00 -.172E+00 -.582E+01   0.180E-02 0.105E-02 -.168E-02
   -.475E+01 -.245E+01 -.993E+02   0.509E+01 0.229E+01 0.107E+03   -.298E+00 0.143E+00 -.651E+01   0.692E-03 -.646E-03 -.227E-03
   0.174E+01 -.146E+02 -.640E+02   -.198E+01 0.160E+02 0.688E+02   0.210E+00 -.122E+01 -.419E+01   -.200E-03 0.125E-02 -.581E-03
   -.479E+01 0.105E+02 -.103E+03   0.479E+01 -.110E+02 0.110E+03   0.685E-03 0.416E+00 -.659E+01   -.110E-02 -.134E-02 -.345E-04
   -.645E+01 -.155E+02 -.116E+03   0.629E+01 0.169E+02 0.125E+03   0.132E+00 -.126E+01 -.783E+01   -.900E-03 -.946E-03 -.880E-03
   0.472E+02 -.309E+01 -.170E+03   -.489E+02 0.230E+01 0.180E+03   0.146E+01 0.686E+00 -.834E+01   0.177E-02 0.106E-02 -.200E-03
   0.298E+02 0.166E+02 -.158E+03   -.308E+02 -.158E+02 0.166E+03   0.870E+00 -.784E+00 -.761E+01   0.341E-03 -.143E-03 -.197E-03
   0.230E+02 -.325E+02 -.123E+03   -.233E+02 0.347E+02 0.131E+03   0.232E+00 -.195E+01 -.694E+01   0.146E-02 0.105E-03 0.476E-03
   0.798E+00 -.126E+02 -.103E+03   -.131E+01 0.129E+02 0.109E+03   0.448E+00 -.210E+00 -.530E+01   0.951E-04 0.338E-03 0.101E-02
   -.155E+01 0.878E+01 -.113E+03   0.162E+01 -.872E+01 0.120E+03   -.634E-01 -.507E-01 -.670E+01   0.117E-03 -.261E-03 0.339E-03
   -.622E+00 0.503E+00 -.103E+03   0.476E+00 -.268E+00 0.110E+03   0.131E+00 -.209E+00 -.611E+01   0.197E-03 0.848E-03 0.216E-03
   -.325E+02 0.132E+02 -.162E+03   0.321E+02 -.150E+02 0.170E+03   0.353E+00 0.155E+01 -.668E+01   -.193E-02 0.129E-02 0.773E-03
   -.315E+02 -.533E+00 -.128E+03   0.322E+02 0.243E+01 0.135E+03   -.608E+00 -.166E+01 -.558E+01   -.543E-03 0.499E-03 -.642E-04
   -.129E+02 -.361E+02 -.106E+03   0.122E+02 0.385E+02 0.112E+03   0.615E+00 -.210E+01 -.566E+01   -.103E-02 -.325E-03 0.102E-03
   0.744E+01 0.200E+02 0.134E+03   -.797E+01 -.216E+02 -.149E+03   0.463E+00 0.134E+01 0.128E+02   0.919E-03 0.257E-03 -.365E-04
   0.170E+02 -.276E+01 0.650E+02   -.188E+02 0.309E+01 -.699E+02   0.149E+01 -.288E+00 0.430E+01   -.123E-02 0.261E-03 -.593E-03
   0.589E+01 -.205E+02 0.920E+02   -.601E+01 0.213E+02 -.100E+03   0.101E+00 -.724E+00 0.706E+01   -.282E-03 -.142E-02 0.245E-03
   -.548E+01 -.115E+02 0.884E+02   0.673E+01 0.115E+02 -.946E+02   -.108E+01 0.321E-01 0.538E+01   -.414E-03 -.509E-03 0.868E-03
   0.190E+02 0.716E+01 0.116E+03   -.209E+02 -.702E+01 -.124E+03   0.160E+01 -.113E+00 0.773E+01   -.352E-03 -.506E-03 0.295E-03
   0.981E+00 0.553E+01 0.992E+02   -.665E+00 -.592E+01 -.107E+03   -.277E+00 0.350E+00 0.653E+01   0.287E-02 -.335E-03 0.431E-03
   -.539E+01 -.595E+01 0.733E+02   0.471E+01 0.581E+01 -.781E+02   0.585E+00 0.132E+00 0.417E+01   -.117E-02 -.113E-02 0.547E-03
   -.802E+01 0.580E+01 0.103E+03   0.817E+01 -.587E+01 -.111E+03   -.130E+00 0.650E-01 0.661E+01   0.778E-03 -.442E-03 0.109E-05
   -.912E+01 0.472E+01 0.909E+02   0.907E+01 -.516E+01 -.975E+02   0.398E-01 0.385E+00 0.579E+01   -.440E-03 -.832E-04 -.101E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.276E+02 -.494E+00   0.735E-12 -.888E-13 0.203E-11   -.108E+02 0.110E+02 0.821E-01   0.814E-03 0.318E-02 0.749E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02261      5.49230      2.37741         0.004165      0.006849      0.000416
      0.01332      9.19733      2.42649        -0.003458     -0.004776     -0.008681
      4.03654      1.89541      2.34673         0.008631      0.001941      0.001749
      3.79159      5.65534      2.39350        -0.011557     -0.000084     -0.000978
      3.79965      9.43278      2.38990        -0.001400     -0.005157     -0.000527
      7.73394      1.89240      2.39609         0.003669     -0.005233      0.003384
      7.58521      5.64930      2.39138         0.003152     -0.000485     -0.000522
      7.57835      9.44515      2.38621         0.000945      0.003275      0.003724
     11.27859      0.04118      9.31503        -0.001747     -0.008521     -0.002306
     11.29890      3.59775      0.06774        -0.000634     -0.002203      0.003521
     -0.01416      7.46420     -0.01333         0.003198     -0.000249     -0.002064
      3.77745     -0.00124     -0.00717        -0.003462      0.000179     -0.007184
      3.76907      3.77600      9.56097         0.005077      0.003284     -0.011072
      3.78452      7.55046      0.00397        -0.005403     -0.001415     -0.003813
      7.53247      0.00612      0.00176         0.005579     -0.003702     -0.006171
      7.56211      3.77149     -0.00978        -0.000132      0.000177     -0.006432
      7.55077      7.55064      0.01052         0.005381      0.002685      0.006492
      1.95929     11.26626      7.17717        -0.000033     -0.004172      0.006214
      1.83526      3.87792      7.25364         0.000378      0.003454     -0.001275
      1.89852      7.56455      7.21030        -0.005974     -0.003317     -0.000859
      5.66068      0.00929      7.14200         0.002225      0.002995      0.000862
      5.64910      3.80038      7.19056         0.000651      0.001194      0.002449
      5.67666      7.55429      7.17967        -0.005886     -0.001182     -0.002014
      9.34588      0.06350      7.10307         0.002726     -0.002010     -0.009302
      9.43855      3.78033      7.17779         0.002753      0.004666     -0.001422
      9.42859      7.56936      7.16606        -0.003224      0.008770      0.002737
      1.86934      1.94554      5.03881        -0.002548      0.000871     -0.001949
      1.90735      5.69113      4.77603        -0.001374      0.004337     -0.002834
      1.90708      9.44667      4.78379        -0.000571     -0.004581      0.000698
      5.77541      1.91906      4.79133         0.008791      0.000514     -0.001535
      5.68387      5.67374      4.76895        -0.003647      0.002452      0.005566
      5.67819      9.43721      4.77246        -0.000053     -0.000871      0.003965
      9.63671      1.92672      4.70501         0.000152      0.003073      0.006235
      9.46858      5.66218      4.78634         0.005852     -0.000441     -0.001885
      9.45458      9.45854      4.79849         0.001055      0.000801      0.002264
     11.28930      1.79752      0.10304        -0.000367      0.005888      0.003965
     -0.00893      5.70733      0.35870        -0.001680     -0.003170     -0.004270
     -0.00843      9.65413      0.64315        -0.002898      0.004509      0.006109
      3.79235      1.88870      0.36728        -0.000207     -0.004312      0.000445
      3.78786      5.67291      0.41701        -0.001758      0.001346      0.000903
      3.82169      9.44202      0.41714        -0.003777      0.002034      0.000041
      7.59858      1.89029      0.40450        -0.000313     -0.001160     -0.001392
      7.56422      5.67351      0.41107         0.001140     -0.002892      0.002888
      7.52945      9.44240      0.41115         0.001156     -0.001048      0.002093
      0.51384      0.53735      2.30447         0.016962      0.010558      0.009024
      0.06440      3.78495      1.90387         0.002676     -0.006099     -0.002734
      0.01546      7.49592      2.00105         0.000534      0.000538      0.000002
      3.74629      0.02156      1.96483         0.001273      0.005031      0.005476
      3.73409      3.75934      1.97651         0.001135     -0.004516      0.000870
      3.76369      7.55883      1.98840         0.001124      0.001296      0.003208
      7.56587      0.00341      1.96310         0.001134     -0.003070     -0.001328
      7.58241      3.77987      1.97923         0.001470      0.001561      0.002355
      7.58106      7.56029      1.98852        -0.001830     -0.002663      0.001922
      0.11520      1.93433      4.66027         0.004814      0.003521      0.004074
      0.02222      5.62646      4.37416        -0.001657      0.000742      0.002145
      0.02025      9.43235      4.40997         0.000328      0.002119      0.001170
      3.56563      1.91451      4.12350         0.001773     -0.000403     -0.002773
      3.79048      5.69717      4.36721         0.002062      0.001089     -0.000246
      3.78803      9.40517      4.36058        -0.002331      0.001548     -0.002542
      7.52764      1.91693      4.42453        -0.007176      0.001509      0.001510
      7.55921      5.65986      4.36737         0.000692      0.001122     -0.000469
      7.55814      9.44022      4.36100         0.000578     -0.000275      0.001642
      1.36089      1.37913      2.45196        -0.011964     -0.016266      0.003224
      1.90844      5.66074      2.81455         0.001075     -0.003135     -0.000471
      1.88659      9.48577      2.81153         0.000782     -0.000634      0.000350
      5.73754      1.89195      2.78133        -0.009008     -0.001097     -0.000831
      5.67231      5.65347      2.79006         0.001407     -0.004663      0.000654
      5.67182      9.46578      2.78979        -0.002423     -0.000248     -0.000957
      9.44209      1.84320      2.87116         0.003065     -0.001222     -0.000724
      9.45376      5.64474      2.79904        -0.004596     -0.001510      0.003307
      9.47148      9.50369      2.80015         0.000981     -0.000786      0.001044
      1.95114     -0.00632      5.22899        -0.000556      0.002346     -0.005023
      1.95400      3.83185      5.26617         0.003707     -0.002037      0.000679
      1.89425      7.55871      5.21249         0.001036      0.005459     -0.005903
      5.60706      0.01791      5.16997        -0.000676      0.000750     -0.000763
      5.60263      3.78476      5.18215        -0.000639      0.000180     -0.004110
      5.67383      7.55604      5.19215         0.000257      0.002317      0.001657
      9.44121      0.02399      5.16569         0.000363     -0.002161     -0.004586
      9.43946      3.78909      5.19418        -0.002701      0.001083      0.000690
      9.45287      7.55605      5.18324         0.000740      0.000740     -0.000830
      1.95206      1.90262      6.86799         0.000202      0.000035     -0.003626
      1.88219      5.70849      6.81235        -0.001145     -0.003960      0.001062
      1.92345      9.42654      6.78136        -0.002503      0.005237     -0.001776
      5.64586      1.90541      6.74509         0.000253     -0.004386     -0.000193
      5.68592      5.67178      6.75819        -0.003036      0.005718      0.002326
      5.68284      9.44088      6.74937        -0.001211     -0.002006      0.002776
      9.43133      1.90268      6.79726        -0.000433      0.004578      0.003625
      9.44154      5.68268      6.76248         0.000856      0.000113     -0.002435
      9.40308      9.44349      6.73963        -0.001243     -0.001089     -0.002074
      1.90989     -0.04198      9.12819         0.004429     -0.001112      0.001287
      1.88078      3.79149      9.19056         0.000141     -0.002408      0.001055
      1.88856      7.62349      9.18549         0.001202     -0.002118      0.001393
      5.66706      0.01790      9.14311        -0.000809     -0.002808      0.001140
      5.66888      3.77917      9.17333         0.002078     -0.000219      0.005316
      5.67094      7.55874      9.16440         0.002274     -0.002759      0.000935
      9.39326     11.27708      9.09099        -0.000320     -0.002913     -0.000670
      9.43539      3.79449      9.16170         0.001449     -0.000744     -0.000366
      9.44245      7.62638      9.17429        -0.005867     -0.001201      0.001636
      0.00141     11.27206      7.48820        -0.000131      0.002414      0.000015
      0.00048      3.79723      7.55720        -0.002041     -0.001240     -0.000210
      0.00103      7.57943      7.61202        -0.004206      0.002205     -0.004019
      3.79875     11.30082      7.57465         0.003101      0.002116     -0.004180
      3.78246      3.82356      7.61712        -0.001049     -0.000145     -0.001654
      3.78653      7.54322      7.60634        -0.000641      0.003774     -0.002521
      7.51709      0.02248      7.54313        -0.001708      0.004583     -0.002902
      7.54189      3.78424      7.59463         0.003184      0.002631      0.001119
      7.55594      7.54262      7.59859        -0.001811     -0.001330      0.003989
 -----------------------------------------------------------------------------------
    total drift:                               -0.015404     -0.089017     -0.123230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28448102 eV

  energy  without entropy=    -1176.28448102  energy(sigma->0) =    -1176.28448102
 
 d Force =-0.1502461E-07[-0.536E-06, 0.506E-06]  d Energy = 0.3218447E-06-0.337E-06
 d Force = 0.2812383E-01[ 0.281E-01, 0.281E-01]  d Ewald  = 0.2812383E-01 0.509E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7892: real time    2.7898


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0904
    FEWALD:  cpu time    0.0030: real time    0.0033

 real space projection operators:
  total allocation   :      26261.19 KBytes
  max/ min on nodes  :       2201.44       2179.48

    ORTHCH:  cpu time    0.3226: real time    0.3245
     LOOP+:  cpu time  251.1281: real time  253.6193


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3184
    SETDIJ:  cpu time    2.4605: real time    2.4617
     EDDAV:  cpu time   58.6317: real time   59.1533
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1224
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.5346: real time   62.0585

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4162590E-05  (-0.1137543E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820361 magnetization       0.0001196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25386062
  -Hartree energ DENC   =    -26076.84451529
  -exchange      EXHF   =      2658.00965228
  -V(xc)+E(xc)   XCENC  =      3214.40594655
  PAW double counting   =    104461.39665778  -103501.02307263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79240670
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28447576 eV

  energy without entropy =    -1176.28447576  energy(sigma->0) =    -1176.28447576
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3230: real time    0.3243
    SETDIJ:  cpu time    2.4260: real time    2.4354
     EDDAV:  cpu time   57.5862: real time   58.0010
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.4574: real time   60.8829

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.2658190E-04  (-0.1515493E-04)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820112 magnetization       0.0001179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25386062
  -Hartree energ DENC   =    -26076.84432318
  -exchange      EXHF   =      2658.00962698
  -V(xc)+E(xc)   XCENC  =      3214.40596937
  PAW double counting   =    104461.38960537  -103501.01613370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79250945
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28450234 eV

  energy without entropy =    -1176.28450234  energy(sigma->0) =    -1176.28450234
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3171
    SETDIJ:  cpu time    2.4404: real time    2.4548
     EDDAV:  cpu time   56.8255: real time   58.1142
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   59.5836: real time   60.8871

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2210436E-05  (-0.1340962E-05)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820112 magnetization       0.0001179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.25386062
  -Hartree energ DENC   =    -26076.84238487
  -exchange      EXHF   =      2658.00974081
  -V(xc)+E(xc)   XCENC  =      3214.40600283
  PAW double counting   =    104461.38846258  -103501.01507323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79451493
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28450455 eV

  energy without entropy =    -1176.28450455  energy(sigma->0) =    -1176.28450455
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0887       2 -72.0742       3 -72.0783       4 -72.4815       5 -72.5180
       6 -72.0976       7 -72.4348       8 -72.4818       9 -72.0298      10 -72.0486
      11 -72.4175      12 -72.4941      13 -72.4301      14 -72.4973      15 -72.4552
      16 -72.4064      17 -72.4538      18 -72.4652      19 -72.3564      20 -72.4687
      21 -72.4709      22 -72.4652      23 -72.5180      24 -72.3628      25 -72.3750
      26 -72.4673      27 -72.0220      28 -72.4525      29 -72.4955      30 -72.4087
      31 -72.4536      32 -72.4997      33 -72.0484      34 -72.4036      35 -72.4301
      36 -63.8592      37 -64.1006      38 -64.1367      39 -64.1419      40 -64.1647
      41 -64.1784      42 -64.0816      43 -64.1060      44 -64.1115      45 -68.9166
      46 -63.8948      47 -64.6579      48 -64.2029      49 -64.1505      50 -64.1758
      51 -64.1357      52 -64.0961      53 -64.1185      54 -63.8658      55 -64.0814
      56 -64.1416      57 -64.1389      58 -64.1170      59 -64.1848      60 -64.1197
      61 -64.1049      62 -64.1655      63 -68.9167      64 -64.1303      65 -64.1959
      66 -64.6756      67 -64.1249      68 -64.1805      69 -63.8961      70 -64.0939
      71 -64.1501      72 -64.2024      73 -64.1451      74 -64.1364      75 -64.1735
      76 -64.1449      77 -64.1536      78 -64.1163      79 -64.0257      80 -64.0766
      81 -64.4222      82 -64.2414      83 -64.3193      84 -64.1979      85 -64.1660
      86 -64.1873      87 -63.9752      88 -64.0585      89 -64.0939      90 -64.1965
      91 -64.1121      92 -64.1740      93 -64.1263      94 -64.0852      95 -64.1512
      96 -64.1513      97 -64.0241      98 -64.1387      99 -64.4284     100 -63.9818
     101 -64.1960     102 -64.3189     103 -64.0911     104 -64.1818     105 -64.2476
     106 -64.0596     107 -64.1685
 
 
 
 E-fermi :   2.3970     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3969807409

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4905      1.00000
      2     -58.4801      1.00000
      3     -58.4666      1.00000
      4     -58.4657      1.00000
      5     -58.4612      1.00000
      6     -58.4563      1.00000
      7     -58.4446      1.00000
      8     -58.4441      1.00000
      9     -58.4435      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4308      1.00000
     13     -58.4298      1.00000
     14     -58.4149      1.00000
     15     -58.4135      1.00000
     16     -58.4115      1.00000
     17     -58.4098      1.00000
     18     -58.3972      1.00000
     19     -58.3944      1.00000
     20     -58.3933      1.00000
     21     -58.3922      1.00000
     22     -58.3904      1.00000
     23     -58.3656      1.00000
     24     -58.3631      1.00000
     25     -58.3390      1.00000
     26     -58.3332      1.00000
     27     -58.3280      1.00000
     28     -58.1278      1.00000
     29     -58.1243      1.00000
     30     -58.0964      1.00000
     31     -58.0892      1.00000
     32     -58.0673      1.00000
     33     -58.0614      1.00000
     34     -58.0324      1.00000
     35     -58.0298      1.00000
     36     -33.3135      1.00000
     37     -33.2905      1.00000
     38     -33.2786      1.00000
     39     -33.2610      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2337      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2088      1.00000
     46     -33.2048      1.00000
     47     -33.2036      1.00000
     48     -33.1997      1.00000
     49     -33.1914      1.00000
     50     -33.1840      1.00000
     51     -33.1706      1.00000
     52     -33.1638      1.00000
     53     -33.1600      1.00000
     54     -33.1495      1.00000
     55     -33.1399      1.00000
     56     -33.1326      1.00000
     57     -33.1224      1.00000
     58     -33.1182      1.00000
     59     -33.1165      1.00000
     60     -33.1130      1.00000
     61     -33.1085      1.00000
     62     -33.0984      1.00000
     63     -33.0918      1.00000
     64     -33.0906      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0717      1.00000
     68     -33.0694      1.00000
     69     -33.0692      1.00000
     70     -33.0645      1.00000
     71     -33.0639      1.00000
     72     -33.0519      1.00000
     73     -33.0509      1.00000
     74     -33.0486      1.00000
     75     -33.0451      1.00000
     76     -33.0390      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0272      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0146      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9992      1.00000
     87     -32.9973      1.00000
     88     -32.9921      1.00000
     89     -32.9916      1.00000
     90     -32.9870      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9572      1.00000
     96     -32.9482      1.00000
     97     -32.9478      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9354      1.00000
    101     -32.9300      1.00000
    102     -32.9231      1.00000
    103     -32.9177      1.00000
    104     -32.9148      1.00000
    105     -32.9130      1.00000
    106     -32.9045      1.00000
    107     -32.9034      1.00000
    108     -32.8998      1.00000
    109     -32.8882      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8777      1.00000
    114     -32.8689      1.00000
    115     -32.8639      1.00000
    116     -32.8578      1.00000
    117     -32.8563      1.00000
    118     -32.8491      1.00000
    119     -32.8441      1.00000
    120     -32.8183      1.00000
    121     -32.7910      1.00000
    122     -32.7722      1.00000
    123     -32.7691      1.00000
    124     -32.7647      1.00000
    125     -32.7163      1.00000
    126     -32.7133      1.00000
    127     -32.6995      1.00000
    128     -32.6929      1.00000
    129     -32.6912      1.00000
    130     -32.6843      1.00000
    131     -32.6781      1.00000
    132     -32.6745      1.00000
    133     -32.6711      1.00000
    134     -32.6631      1.00000
    135     -32.6380      1.00000
    136     -32.6309      1.00000
    137     -32.6154      1.00000
    138     -32.6018      1.00000
    139     -32.5709      1.00000
    140     -32.5635      1.00000
    141     -26.5760      1.00000
    142     -17.1677      1.00000
    143     -16.8086      1.00000
    144     -16.7994      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5831      1.00000
    148     -16.5729      1.00000
    149     -16.5222      1.00000
    150     -16.4999      1.00000
    151     -16.4669      1.00000
    152     -16.4270      1.00000
    153     -16.2789      1.00000
    154     -16.2367      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0987      1.00000
    158     -16.0507      1.00000
    159     -15.9794      1.00000
    160     -15.9697      1.00000
    161     -15.9611      1.00000
    162     -15.9529      1.00000
    163     -15.9524      1.00000
    164     -15.9456      1.00000
    165     -15.9085      1.00000
    166     -15.9069      1.00000
    167     -15.8971      1.00000
    168     -15.8831      1.00000
    169     -15.8723      1.00000
    170     -15.8648      1.00000
    171     -15.8551      1.00000
    172     -15.8468      1.00000
    173     -15.8414      1.00000
    174     -15.8296      1.00000
    175     -15.8103      1.00000
    176     -15.8063      1.00000
    177     -15.7808      1.00000
    178     -15.7511      1.00000
    179     -15.6977      1.00000
    180     -15.6665      1.00000
    181     -15.6603      1.00000
    182     -15.6472      1.00000
    183     -15.6396      1.00000
    184     -15.6325      1.00000
    185     -15.6284      1.00000
    186     -15.6057      1.00000
    187     -15.5777      1.00000
    188     -15.5616      1.00000
    189     -15.5543      1.00000
    190     -15.5430      1.00000
    191     -15.5310      1.00000
    192     -15.5262      1.00000
    193     -15.5155      1.00000
    194     -15.4981      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4649      1.00000
    198     -15.4583      1.00000
    199     -15.4467      1.00000
    200     -15.4378      1.00000
    201     -15.4291      1.00000
    202     -15.4105      1.00000
    203     -15.4004      1.00000
    204     -15.3717      1.00000
    205     -15.3469      1.00000
    206     -15.3329      1.00000
    207     -15.3022      1.00000
    208     -15.1686      1.00000
    209     -15.1046      1.00000
    210     -15.0725      1.00000
    211     -15.0442      1.00000
    212     -13.2857      1.00000
    213      -6.4669      1.00000
    214      -6.1003      1.00000
    215      -4.3061      1.00000
    216      -3.0491      1.00000
    217      -3.0158      1.00000
    218      -3.0143      1.00000
    219      -2.9838      1.00000
    220      -2.9783      1.00000
    221      -2.9675      1.00000
    222      -2.9658      1.00000
    223      -2.9556      1.00000
    224      -2.9228      1.00000
    225      -2.9034      1.00000
    226      -2.9010      1.00000
    227      -2.8876      1.00000
    228      -2.8485      1.00000
    229      -2.8463      1.00000
    230      -2.8412      1.00000
    231      -2.8019      1.00000
    232      -2.7697      1.00000
    233      -2.7470      1.00000
    234      -2.7316      1.00000
    235      -2.6410      1.00000
    236      -2.5124      1.00000
    237      -2.5011      1.00000
    238      -2.4301      1.00000
    239      -2.3734      1.00000
    240      -2.3700      1.00000
    241      -2.3244      1.00000
    242      -2.3184      1.00000
    243      -2.2632      1.00000
    244      -2.1694      1.00000
    245      -2.1481      1.00000
    246      -2.1342      1.00000
    247      -2.0916      1.00000
    248      -1.9849      1.00000
    249      -1.9798      1.00000
    250      -1.9782      1.00000
    251      -1.9330      1.00000
    252      -1.9293      1.00000
    253      -1.9203      1.00000
    254      -1.9122      1.00000
    255      -1.9072      1.00000
    256      -1.9025      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8652      1.00000
    260      -1.8572      1.00000
    261      -1.8312      1.00000
    262      -1.8116      1.00000
    263      -1.7807      1.00000
    264      -1.7786      1.00000
    265      -1.7609      1.00000
    266      -1.7430      1.00000
    267      -1.7181      1.00000
    268      -1.7106      1.00000
    269      -1.7017      1.00000
    270      -1.6630      1.00000
    271      -1.6512      1.00000
    272      -1.6405      1.00000
    273      -1.6403      1.00000
    274      -1.6082      1.00000
    275      -1.5947      1.00000
    276      -1.5751      1.00000
    277      -1.5634      1.00000
    278      -1.4591      1.00000
    279      -1.4377      1.00000
    280      -1.4227      1.00000
    281      -1.4126      1.00000
    282      -1.3612      1.00000
    283      -1.3539      1.00000
    284      -1.3189      1.00000
    285      -1.2961      1.00000
    286      -1.2915      1.00000
    287      -1.2611      1.00000
    288      -1.2554      1.00000
    289      -1.2306      1.00000
    290      -1.2231      1.00000
    291      -1.2167      1.00000
    292      -1.2109      1.00000
    293      -1.1825      1.00000
    294      -1.1738      1.00000
    295      -1.1554      1.00000
    296      -1.1468      1.00000
    297      -1.1290      1.00000
    298      -1.1247      1.00000
    299      -1.1094      1.00000
    300      -1.0996      1.00000
    301      -1.0818      1.00000
    302      -1.0784      1.00000
    303      -1.0633      1.00000
    304      -1.0543      1.00000
    305      -1.0375      1.00000
    306      -1.0225      1.00000
    307      -1.0178      1.00000
    308      -0.9943      1.00000
    309      -0.9732      1.00000
    310      -0.9553      1.00000
    311      -0.9520      1.00000
    312      -0.9490      1.00000
    313      -0.9481      1.00000
    314      -0.9125      1.00000
    315      -0.9069      1.00000
    316      -0.9001      1.00000
    317      -0.8394      1.00000
    318      -0.8177      1.00000
    319      -0.7974      1.00000
    320      -0.7555      1.00000
    321      -0.7126      1.00000
    322      -0.7100      1.00000
    323      -0.6316      1.00000
    324      -0.5968      1.00000
    325      -0.5455      1.00000
    326      -0.5320      1.00000
    327      -0.4906      1.00000
    328      -0.3427      1.00000
    329      -0.2880      1.00000
    330      -0.2348      1.00000
    331      -0.2188      1.00000
    332      -0.2048      1.00000
    333      -0.1669      1.00000
    334      -0.1361      1.00000
    335      -0.1246      1.00000
    336      -0.1028      1.00000
    337      -0.1007      1.00000
    338      -0.0852      1.00000
    339      -0.0678      1.00000
    340      -0.0472      1.00000
    341      -0.0395      1.00000
    342      -0.0337      1.00000
    343      -0.0266      1.00000
    344      -0.0155      1.00000
    345       0.0605      1.00000
    346       0.0725      1.00000
    347       0.1168      1.00000
    348       0.1396      1.00000
    349       0.1694      1.00000
    350       0.2884      1.00000
    351       0.3340      1.00000
    352       0.3559      1.00000
    353       0.3792      1.00000
    354       0.4027      1.00000
    355       0.4128      1.00000
    356       0.4480      1.00000
    357       0.4594      1.00000
    358       0.4872      1.00000
    359       0.4928      1.00000
    360       0.5389      1.00000
    361       0.5502      1.00000
    362       0.5604      1.00000
    363       0.5943      1.00000
    364       0.6279      1.00000
    365       0.6535      1.00000
    366       0.6638      1.00000
    367       0.6886      1.00000
    368       0.7165      1.00000
    369       0.7249      1.00000
    370       0.7496      1.00000
    371       0.7785      1.00000
    372       0.8000      1.00000
    373       0.8312      1.00000
    374       0.8410      1.00000
    375       0.9296      1.00000
    376       0.9351      1.00000
    377       0.9989      1.00000
    378       1.0336      1.00000
    379       1.0664      1.00000
    380       1.0763      1.00000
    381       1.0878      1.00000
    382       1.1356      1.00000
    383       1.1620      1.00000
    384       1.1838      1.00000
    385       1.1938      1.00000
    386       1.2212      1.00000
    387       1.2460      1.00000
    388       1.2650      1.00000
    389       1.2971      1.00000
    390       1.2985      1.00000
    391       1.3115      1.00000
    392       1.3250      1.00000
    393       1.3646      1.00000
    394       1.3693      1.00000
    395       1.3725      1.00000
    396       1.3910      1.00000
    397       1.3948      1.00000
    398       1.4004      1.00000
    399       1.4164      1.00000
    400       1.4242      1.00000
    401       1.4381      1.00000
    402       1.4436      1.00000
    403       1.4514      1.00000
    404       1.4865      1.00000
    405       1.5098      1.00000
    406       1.5461      1.00000
    407       1.5603      1.00000
    408       1.5916      1.00000
    409       1.6221      1.00000
    410       1.6454      1.00000
    411       1.6624      1.00000
    412       1.6802      1.00000
    413       1.7802      1.00000
    414       1.8627      1.00000
    415       1.9057      1.00000
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    417       1.9615      1.00000
    418       1.9760      1.00000
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    421       2.0073      1.00000
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    423       2.0858      1.00000
    424       2.1327      1.00000
    425       2.1389      1.00000
    426       2.1573      1.00000
    427       5.0229      0.00000
    428       6.0198      0.00000
    429       6.3595      0.00000
    430       6.4568      0.00000
    431       6.7505      0.00000
    432       6.8926      0.00000
    433       6.9074      0.00000
    434       6.9260      0.00000
    435       6.9502      0.00000
    436       6.9594      0.00000
    437       6.9665      0.00000
    438       6.9771      0.00000
    439       6.9916      0.00000
    440       7.0579      0.00000
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    443       7.1011      0.00000
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    445       7.1156      0.00000
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    450       7.1756      0.00000
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    452       7.1980      0.00000
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    454       7.2272      0.00000
    455       7.2618      0.00000
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    458       7.2764      0.00000
    459       7.2898      0.00000
    460       7.3060      0.00000
    461       7.3251      0.00000
    462       7.3529      0.00000
    463       7.3600      0.00000
    464       7.3884      0.00000
    465       7.3987      0.00000
    466       7.4259      0.00000
    467       7.4324      0.00000
    468       7.4413      0.00000
    469       7.4669      0.00000
    470       7.4706      0.00000
    471       7.4875      0.00000
    472       7.5084      0.00000
    473       7.5118      0.00000
    474       7.5398      0.00000
    475       7.5547      0.00000
    476       7.5618      0.00000
    477       7.5756      0.00000
    478       7.5956      0.00000
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    480       7.6094      0.00000
    481       7.6221      0.00000
    482       7.6273      0.00000
    483       7.6647      0.00000
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    496       7.9524      0.00000
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    498       7.9673      0.00000
    499       7.9817      0.00000
    500       7.9929      0.00000
    501       8.0178      0.00000
    502       8.0419      0.00000
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    504       8.1060      0.00000
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    523       8.5968      0.00000
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    525       8.6603      0.00000
    526       8.7338      0.00000
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    528       8.8456      0.00000
    529       8.8782      0.00000
    530       8.9022      0.00000
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    565      10.1607      0.00000
    566      10.1972      0.00000
    567      10.2139      0.00000
    568      10.2283      0.00000
 Fermi energy:         2.3969807409

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4905      1.00000
      2     -58.4801      1.00000
      3     -58.4667      1.00000
      4     -58.4656      1.00000
      5     -58.4611      1.00000
      6     -58.4563      1.00000
      7     -58.4446      1.00000
      8     -58.4441      1.00000
      9     -58.4435      1.00000
     10     -58.4379      1.00000
     11     -58.4357      1.00000
     12     -58.4308      1.00000
     13     -58.4298      1.00000
     14     -58.4149      1.00000
     15     -58.4135      1.00000
     16     -58.4115      1.00000
     17     -58.4098      1.00000
     18     -58.3977      1.00000
     19     -58.3943      1.00000
     20     -58.3932      1.00000
     21     -58.3922      1.00000
     22     -58.3901      1.00000
     23     -58.3656      1.00000
     24     -58.3631      1.00000
     25     -58.3389      1.00000
     26     -58.3333      1.00000
     27     -58.3280      1.00000
     28     -58.1286      1.00000
     29     -58.1236      1.00000
     30     -58.0977      1.00000
     31     -58.0878      1.00000
     32     -58.0686      1.00000
     33     -58.0601      1.00000
     34     -58.0320      1.00000
     35     -58.0302      1.00000
     36     -33.3135      1.00000
     37     -33.2905      1.00000
     38     -33.2786      1.00000
     39     -33.2610      1.00000
     40     -33.2576      1.00000
     41     -33.2552      1.00000
     42     -33.2337      1.00000
     43     -33.2290      1.00000
     44     -33.2096      1.00000
     45     -33.2088      1.00000
     46     -33.2048      1.00000
     47     -33.2036      1.00000
     48     -33.1997      1.00000
     49     -33.1914      1.00000
     50     -33.1840      1.00000
     51     -33.1706      1.00000
     52     -33.1638      1.00000
     53     -33.1600      1.00000
     54     -33.1495      1.00000
     55     -33.1399      1.00000
     56     -33.1326      1.00000
     57     -33.1224      1.00000
     58     -33.1182      1.00000
     59     -33.1164      1.00000
     60     -33.1130      1.00000
     61     -33.1085      1.00000
     62     -33.0984      1.00000
     63     -33.0919      1.00000
     64     -33.0906      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0717      1.00000
     68     -33.0694      1.00000
     69     -33.0692      1.00000
     70     -33.0645      1.00000
     71     -33.0639      1.00000
     72     -33.0519      1.00000
     73     -33.0509      1.00000
     74     -33.0486      1.00000
     75     -33.0451      1.00000
     76     -33.0390      1.00000
     77     -33.0373      1.00000
     78     -33.0332      1.00000
     79     -33.0293      1.00000
     80     -33.0272      1.00000
     81     -33.0226      1.00000
     82     -33.0224      1.00000
     83     -33.0146      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9992      1.00000
     87     -32.9973      1.00000
     88     -32.9921      1.00000
     89     -32.9917      1.00000
     90     -32.9870      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9572      1.00000
     96     -32.9482      1.00000
     97     -32.9477      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9354      1.00000
    101     -32.9300      1.00000
    102     -32.9231      1.00000
    103     -32.9177      1.00000
    104     -32.9148      1.00000
    105     -32.9130      1.00000
    106     -32.9045      1.00000
    107     -32.9033      1.00000
    108     -32.8998      1.00000
    109     -32.8882      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8806      1.00000
    113     -32.8777      1.00000
    114     -32.8693      1.00000
    115     -32.8635      1.00000
    116     -32.8577      1.00000
    117     -32.8563      1.00000
    118     -32.8490      1.00000
    119     -32.8441      1.00000
    120     -32.8183      1.00000
    121     -32.7914      1.00000
    122     -32.7722      1.00000
    123     -32.7690      1.00000
    124     -32.7646      1.00000
    125     -32.7160      1.00000
    126     -32.7137      1.00000
    127     -32.7001      1.00000
    128     -32.6930      1.00000
    129     -32.6907      1.00000
    130     -32.6845      1.00000
    131     -32.6779      1.00000
    132     -32.6746      1.00000
    133     -32.6708      1.00000
    134     -32.6631      1.00000
    135     -32.6378      1.00000
    136     -32.6311      1.00000
    137     -32.6153      1.00000
    138     -32.6019      1.00000
    139     -32.5702      1.00000
    140     -32.5641      1.00000
    141     -26.5756      1.00000
    142     -17.1677      1.00000
    143     -16.8086      1.00000
    144     -16.7993      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5831      1.00000
    148     -16.5728      1.00000
    149     -16.5222      1.00000
    150     -16.4999      1.00000
    151     -16.4671      1.00000
    152     -16.4268      1.00000
    153     -16.2788      1.00000
    154     -16.2367      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0987      1.00000
    158     -16.0507      1.00000
    159     -15.9793      1.00000
    160     -15.9698      1.00000
    161     -15.9611      1.00000
    162     -15.9535      1.00000
    163     -15.9517      1.00000
    164     -15.9456      1.00000
    165     -15.9085      1.00000
    166     -15.9069      1.00000
    167     -15.8972      1.00000
    168     -15.8830      1.00000
    169     -15.8723      1.00000
    170     -15.8649      1.00000
    171     -15.8552      1.00000
    172     -15.8470      1.00000
    173     -15.8412      1.00000
    174     -15.8297      1.00000
    175     -15.8105      1.00000
    176     -15.8061      1.00000
    177     -15.7807      1.00000
    178     -15.7511      1.00000
    179     -15.6978      1.00000
    180     -15.6665      1.00000
    181     -15.6603      1.00000
    182     -15.6471      1.00000
    183     -15.6397      1.00000
    184     -15.6324      1.00000
    185     -15.6286      1.00000
    186     -15.6057      1.00000
    187     -15.5777      1.00000
    188     -15.5614      1.00000
    189     -15.5542      1.00000
    190     -15.5433      1.00000
    191     -15.5308      1.00000
    192     -15.5263      1.00000
    193     -15.5155      1.00000
    194     -15.4980      1.00000
    195     -15.4834      1.00000
    196     -15.4760      1.00000
    197     -15.4649      1.00000
    198     -15.4582      1.00000
    199     -15.4467      1.00000
    200     -15.4378      1.00000
    201     -15.4290      1.00000
    202     -15.4109      1.00000
    203     -15.4005      1.00000
    204     -15.3717      1.00000
    205     -15.3468      1.00000
    206     -15.3330      1.00000
    207     -15.3022      1.00000
    208     -15.1693      1.00000
    209     -15.1063      1.00000
    210     -15.0721      1.00000
    211     -15.0430      1.00000
    212     -13.2850      1.00000
    213      -6.4723      1.00000
    214      -6.1012      1.00000
    215      -4.2971      1.00000
    216      -3.0491      1.00000
    217      -3.0158      1.00000
    218      -3.0143      1.00000
    219      -2.9841      1.00000
    220      -2.9782      1.00000
    221      -2.9675      1.00000
    222      -2.9659      1.00000
    223      -2.9555      1.00000
    224      -2.9229      1.00000
    225      -2.9034      1.00000
    226      -2.9010      1.00000
    227      -2.8875      1.00000
    228      -2.8485      1.00000
    229      -2.8462      1.00000
    230      -2.8412      1.00000
    231      -2.8019      1.00000
    232      -2.7697      1.00000
    233      -2.7472      1.00000
    234      -2.7315      1.00000
    235      -2.6410      1.00000
    236      -2.5131      1.00000
    237      -2.5004      1.00000
    238      -2.4302      1.00000
    239      -2.3735      1.00000
    240      -2.3698      1.00000
    241      -2.3242      1.00000
    242      -2.3185      1.00000
    243      -2.2630      1.00000
    244      -2.1695      1.00000
    245      -2.1484      1.00000
    246      -2.1337      1.00000
    247      -2.0920      1.00000
    248      -1.9844      1.00000
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    250      -1.9780      1.00000
    251      -1.9329      1.00000
    252      -1.9291      1.00000
    253      -1.9206      1.00000
    254      -1.9124      1.00000
    255      -1.9065      1.00000
    256      -1.9024      1.00000
    257      -1.8874      1.00000
    258      -1.8818      1.00000
    259      -1.8652      1.00000
    260      -1.8571      1.00000
    261      -1.8312      1.00000
    262      -1.8114      1.00000
    263      -1.7809      1.00000
    264      -1.7783      1.00000
    265      -1.7610      1.00000
    266      -1.7429      1.00000
    267      -1.7181      1.00000
    268      -1.7106      1.00000
    269      -1.7018      1.00000
    270      -1.6633      1.00000
    271      -1.6510      1.00000
    272      -1.6408      1.00000
    273      -1.6394      1.00000
    274      -1.6083      1.00000
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    276      -1.5748      1.00000
    277      -1.5641      1.00000
    278      -1.4596      1.00000
    279      -1.4372      1.00000
    280      -1.4230      1.00000
    281      -1.4124      1.00000
    282      -1.3610      1.00000
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    284      -1.3190      1.00000
    285      -1.2960      1.00000
    286      -1.2916      1.00000
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    289      -1.2305      1.00000
    290      -1.2234      1.00000
    291      -1.2164      1.00000
    292      -1.2111      1.00000
    293      -1.1825      1.00000
    294      -1.1738      1.00000
    295      -1.1553      1.00000
    296      -1.1470      1.00000
    297      -1.1280      1.00000
    298      -1.1258      1.00000
    299      -1.1090      1.00000
    300      -1.0998      1.00000
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    512       8.3792      0.00000
    513       8.3825      0.00000
    514       8.3874      0.00000
    515       8.4077      0.00000
    516       8.4288      0.00000
    517       8.4596      0.00000
    518       8.4745      0.00000
    519       8.4831      0.00000
    520       8.5049      0.00000
    521       8.5758      0.00000
    522       8.5949      0.00000
    523       8.5966      0.00000
    524       8.6548      0.00000
    525       8.6600      0.00000
    526       8.7339      0.00000
    527       8.8288      0.00000
    528       8.8455      0.00000
    529       8.8784      0.00000
    530       8.9016      0.00000
    531       8.9500      0.00000
    532       8.9829      0.00000
    533       9.0095      0.00000
    534       9.0271      0.00000
    535       9.0549      0.00000
    536       9.1119      0.00000
    537       9.1545      0.00000
    538       9.1918      0.00000
    539       9.1948      0.00000
    540       9.2213      0.00000
    541       9.2336      0.00000
    542       9.2626      0.00000
    543       9.2733      0.00000
    544       9.3513      0.00000
    545       9.3629      0.00000
    546       9.4987      0.00000
    547       9.5307      0.00000
    548       9.6912      0.00000
    549       9.7131      0.00000
    550       9.7861      0.00000
    551       9.8222      0.00000
    552       9.8249      0.00000
    553       9.8509      0.00000
    554       9.8889      0.00000
    555       9.9011      0.00000
    556       9.9192      0.00000
    557       9.9378      0.00000
    558       9.9633      0.00000
    559       9.9834      0.00000
    560      10.0128      0.00000
    561      10.0650      0.00000
    562      10.0678      0.00000
    563      10.0946      0.00000
    564      10.1437      0.00000
    565      10.1602      0.00000
    566      10.1971      0.00000
    567      10.2143      0.00000
    568      10.2285      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.840 -19.132   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.132   7.105   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.104   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.153  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.156   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.009  -0.315   0.031  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.001
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.454   0.214   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.015  -0.035  -0.007   0.006
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.164  -0.071   0.082   0.585   0.177  -1.889   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.454  -0.034   0.012  -0.071   4.300  -0.600  -0.052  -1.332   0.042  -2.675   0.374
 -0.015  -0.293   0.043   0.017  -0.002   0.214   0.058  -0.010   0.082  -0.600   8.546   0.056   0.524  -0.057   0.370  -5.566
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.056   3.256   0.058  -0.373   0.031  -0.038
 -0.032  -0.315   0.094   0.062  -0.003   0.453   0.301  -0.015   0.177  -1.332   0.524   0.058  10.451  -0.121   0.867  -0.362
  0.003   0.031  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.889   0.042  -0.057  -0.373  -0.121   1.133  -0.027   0.040
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.675   0.370   0.031   0.867  -0.027   1.692  -0.243
  0.014   0.193  -0.036  -0.015   0.001  -0.132  -0.035   0.006  -0.056   0.374  -5.566  -0.038  -0.362   0.040  -0.243   3.668
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.038  -2.068  -0.039   0.242  -0.019   0.027
  0.028   0.198  -0.079  -0.055   0.003  -0.287  -0.208   0.010  -0.121   0.864  -0.363  -0.039  -6.927   0.084  -0.581   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.326   1.792  10.373
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.164
    9        2.252   6.327   1.771  10.349
   10        2.235   6.315   1.674  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.169
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.632  10.192
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.771  10.351
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.679  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.125
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.535   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.127
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.124
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.129
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.551   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.296  57.817 725.944



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1249: real time    0.1255
    FORLOC:  cpu time    0.0332: real time    0.0334
    FORHF :  cpu time  116.6185: real time  117.6359
    FORNL :  cpu time    0.8475: real time    0.8478
    STRESS:  cpu time    2.5207: real time    2.5223
    FORCOR:  cpu time    0.3488: real time    0.3506
    FORHAR:  cpu time    0.0469: real time    0.0469
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.81444-21477.76977-14970.18991   210.83872   312.62661   305.10007
  Hartree  7278.37781  7280.57723 11517.88150    88.76092   194.25016   190.30489
  E(xc)   -3311.04571 -3311.05118 -3309.94091     0.37562     0.23049     0.22078
  Local     -82.81077   -85.61452-10777.07539  -276.21796  -498.79709  -487.58246
  n-local -1039.51461 -1039.40098 -1036.42303    -2.49144    -2.46096    -2.48297
  augment  2306.35021  2306.30304  2302.14809    -1.31531     0.28794     0.29605
  Kinetic 15836.35837 15836.26020 15789.59232   -19.28518    -4.02135    -3.72033
  Fock    -2681.56268 -2681.40626 -2681.31779    -0.66359    -1.04842    -1.03732
  -------------------------------------------------------------------------------------
  Total      -2.41859    -2.85901     3.91811     0.00178     1.06738     1.09870
  in kB      -3.15599    -3.73069     5.11269     0.00233     1.39282     1.43368
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+02 0.882E+02 -.398E+01   0.115E+02 -.890E+02 0.427E+01   0.842E-01 -.268E+01 -.541E+00   -.398E-02 -.765E-03 -.345E-03
   0.152E+02 -.192E+03 0.166E+02   -.154E+02 0.189E+03 -.181E+02   -.533E-01 -.206E+01 -.158E+01   0.323E-02 -.491E-03 0.747E-03
   0.191E+03 -.154E+02 -.180E+02   -.188E+03 0.155E+02 0.195E+02   0.203E+01 0.445E-01 0.155E+01   -.267E-03 0.275E-02 -.983E-03
   0.312E+02 0.532E+02 0.199E+01   -.313E+02 -.532E+02 -.198E+01   0.629E-01 -.927E-02 0.104E+00   0.415E-02 0.133E-02 -.279E-04
   0.444E+02 -.446E+02 0.402E+00   -.442E+02 0.443E+02 -.420E+00   0.330E+00 -.281E+00 0.374E-01   0.733E-03 0.114E-02 -.119E-03
   -.894E+02 0.104E+02 0.199E+01   0.903E+02 -.104E+02 -.239E+01   0.259E+01 -.406E-01 0.488E+00   -.163E-02 0.267E-02 -.104E-02
   -.177E+02 0.158E+02 0.890E+00   0.180E+02 -.161E+02 -.881E+00   0.299E+00 -.300E+00 0.392E-01   -.547E-03 0.445E-02 0.913E-03
   -.528E+02 -.304E+02 -.116E+01   0.528E+02 0.304E+02 0.112E+01   0.456E-01 0.179E-01 -.519E-01   0.964E-03 -.178E-02 -.222E-02
   0.149E+02 0.104E+02 -.294E+03   -.154E+02 -.968E+01 0.292E+03   -.358E+00 0.153E+01 -.155E+01   0.180E-02 0.384E-02 -.127E-02
   -.122E+01 0.793E+02 -.148E+03   0.107E+01 -.812E+02 0.150E+03   -.609E-01 -.167E+01 0.118E+01   -.269E-02 0.595E-02 -.295E-02
   -.544E+00 -.105E+03 -.413E+02   0.292E+00 0.102E+03 0.403E+02   -.226E+00 -.232E+01 -.138E+00   -.185E-03 0.296E-02 0.125E-02
   0.457E+02 -.303E+02 -.446E+02   -.456E+02 0.303E+02 0.448E+02   -.152E+00 0.128E-01 0.146E+00   0.550E-03 -.333E-02 0.206E-02
   0.432E+02 0.295E+02 -.617E+02   -.433E+02 -.296E+02 0.614E+02   -.122E-01 -.156E+00 -.337E+00   -.222E-02 0.881E-03 0.298E-02
   0.235E+02 0.470E+01 -.181E+02   -.234E+02 -.470E+01 0.181E+02   0.857E-02 -.957E-01 -.237E-01   0.271E-02 0.860E-04 0.632E-03
   -.475E+02 -.210E+02 -.296E+02   0.474E+02 0.210E+02 0.300E+02   -.401E-03 -.883E-02 0.353E+00   -.361E-02 0.681E-03 0.466E-02
   -.203E+02 0.218E+02 -.321E+02   0.205E+02 -.219E+02 0.319E+02   0.154E+00 -.133E+00 -.113E+00   -.339E-02 0.419E-03 0.869E-03
   -.252E+02 -.318E-01 -.104E+02   0.252E+02 0.501E-01 0.105E+02   -.104E+00 -.108E+00 0.139E+00   -.149E-02 0.127E-02 -.386E-02
   0.297E+02 -.304E+02 -.188E+00   -.289E+02 0.296E+02 0.189E+00   0.601E+00 -.609E+00 -.392E-01   -.285E-02 -.128E-02 0.164E-02
   -.104E+01 0.192E+02 0.581E+01   0.486E+00 -.183E+02 -.540E+01   -.940E+00 0.591E+00 0.280E+00   0.241E-02 0.163E-02 0.847E-03
   0.240E+02 -.474E+01 -.537E+01   -.240E+02 0.467E+01 0.534E+01   0.939E-01 -.119E+00 0.648E-01   0.244E-02 0.505E-02 0.146E-02
   0.637E+01 -.236E+02 0.418E+01   -.632E+01 0.236E+02 -.412E+01   0.134E+00 -.709E-01 -.163E+00   -.194E-03 -.340E-02 -.570E-03
   0.235E+01 0.226E+02 0.181E+02   -.247E+01 -.224E+02 -.179E+02   -.155E+00 0.172E+00 0.174E+00   -.162E-03 0.204E-02 0.109E-03
   0.198E+01 -.672E+00 0.228E+00   -.187E+01 0.559E+00 -.218E+00   0.113E+00 -.422E-01 0.192E-01   0.438E-02 -.104E-02 -.256E-03
   -.179E+02 -.772E+00 -.544E+01   0.170E+02 0.134E+01 0.502E+01   -.618E+00 0.808E+00 -.276E+00   -.238E-02 -.124E-02 0.707E-02
   -.281E+01 0.319E+01 0.173E+00   0.303E+01 -.343E+01 -.178E+00   0.136E+00 -.213E+00 -.133E-02   -.316E-02 -.360E-02 -.543E-03
   -.214E+02 -.237E+01 -.176E+02   0.212E+02 0.245E+01 0.174E+02   -.152E+00 0.416E-01 -.157E+00   0.458E-02 -.418E-02 -.195E-02
   -.111E+02 -.152E+02 0.294E+03   0.103E+02 0.157E+02 -.291E+03   -.147E+01 0.313E+00 0.147E+01   -.186E-03 0.388E-02 -.170E-03
   0.204E+02 0.486E+02 0.308E+02   -.204E+02 -.486E+02 -.313E+02   0.389E-01 0.127E-01 -.356E+00   -.504E-04 -.201E-02 0.236E-02
   0.291E+02 -.460E+02 0.456E+02   -.291E+02 0.459E+02 -.458E+02   -.473E-01 0.102E+00 -.124E+00   0.840E-03 0.135E-03 0.138E-02
   0.109E+03 0.518E+00 0.406E+02   -.106E+03 -.283E+00 -.396E+02   0.244E+01 0.216E+00 0.937E-01   0.308E-03 -.143E-02 0.199E-02
   -.633E+00 0.251E+02 0.101E+02   0.629E+00 -.251E+02 -.101E+02   0.119E+00 0.479E-01 -.132E+00   0.191E-03 0.445E-03 0.743E-03
   -.530E+01 -.247E+02 0.176E+02   0.531E+01 0.245E+02 -.176E+02   0.420E-01 -.117E+00 -.401E-02   0.738E-03 0.509E-03 -.260E-02
   -.823E+02 0.180E+01 0.147E+03   0.842E+02 -.165E+01 -.148E+03   0.166E+01 0.769E-01 -.124E+01   -.464E-02 -.367E-02 -.219E-02
   -.215E+02 0.204E+02 0.319E+02   0.217E+02 -.206E+02 -.318E+02   0.261E+00 -.183E+00 0.719E-01   0.212E-03 0.652E-03 -.865E-04
   -.297E+02 -.396E+02 0.628E+02   0.298E+02 0.398E+02 -.625E+02   0.138E+00 0.101E+00 0.397E+00   -.220E-02 -.154E-02 0.188E-03
   0.950E+01 0.868E+01 -.135E+03   -.984E+01 -.777E+01 0.139E+03   0.291E+00 -.797E+00 -.361E+01   0.373E-04 -.484E-02 -.239E-02
   0.115E+01 0.922E+02 0.769E+02   -.126E+01 -.101E+03 -.840E+02   0.912E-01 0.788E+01 0.619E+01   0.739E-03 0.216E-02 0.266E-02
   0.909E+01 -.374E+02 0.678E+02   -.907E+01 0.350E+02 -.760E+02   -.265E-01 0.208E+01 0.722E+01   0.721E-03 -.465E-02 -.160E-02
   0.507E+02 -.395E+01 0.632E+02   -.518E+02 0.391E+01 -.707E+02   0.102E+01 0.297E-01 0.658E+01   0.262E-03 0.206E-02 0.163E-02
   0.115E+02 0.182E+02 0.860E+02   -.113E+02 -.188E+02 -.932E+02   -.225E+00 0.522E+00 0.627E+01   0.232E-02 0.108E-02 0.100E-02
   0.789E+01 -.993E+01 0.883E+02   -.700E+01 0.974E+01 -.956E+02   -.786E+00 0.175E+00 0.642E+01   0.322E-02 -.703E-03 0.639E-03
   -.315E+02 0.461E+01 0.730E+02   0.315E+02 -.467E+01 -.799E+02   -.229E-01 0.514E-01 0.606E+01   0.279E-03 0.168E-03 0.240E-02
   -.109E+02 0.142E+02 0.941E+02   0.109E+02 -.148E+02 -.101E+03   -.197E-01 0.570E+00 0.644E+01   -.153E-03 0.273E-02 -.702E-03
   -.150E+02 -.120E+02 0.926E+02   0.145E+02 0.119E+02 -.100E+03   0.402E+00 0.124E+00 0.664E+01   -.501E-03 -.109E-02 -.485E-03
   0.182E+03 0.792E+02 -.668E+01   -.222E+03 -.116E+03 0.196E+01   0.352E+02 0.318E+02 0.410E+01   -.232E-02 0.995E-03 -.305E-02
   -.262E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.664E+00 0.165E+02 -.110E+02   -.199E-02 0.208E-02 0.253E-02
   -.127E+01 0.541E+02 -.745E+02   0.143E+01 -.638E+02 0.796E+02   -.136E+00 0.849E+01 -.443E+01   -.893E-03 -.887E-04 0.923E-03
   0.632E+02 -.305E+02 -.122E+03   -.657E+02 0.298E+02 0.129E+03   0.218E+01 0.607E+00 -.685E+01   -.774E-04 -.291E-02 -.202E-02
   0.840E+02 0.379E+02 -.122E+03   -.871E+02 -.374E+02 0.129E+03   0.272E+01 -.483E+00 -.623E+01   -.225E-03 0.100E-02 0.502E-03
   0.186E+02 0.809E+01 -.101E+03   -.194E+02 -.889E+01 0.108E+03   0.642E+00 0.699E+00 -.643E+01   0.667E-03 -.890E-03 -.164E-02
   -.337E+02 -.233E+02 -.108E+03   0.326E+02 0.238E+02 0.116E+03   0.101E+01 -.486E+00 -.672E+01   -.556E-03 0.201E-02 0.580E-03
   -.185E+02 0.280E+02 -.102E+03   0.175E+02 -.287E+02 0.109E+03   0.925E+00 0.605E+00 -.599E+01   -.803E-03 -.773E-03 -.173E-03
   -.155E+02 0.356E+01 -.106E+03   0.157E+02 -.425E+01 0.114E+03   -.119E+00 0.609E+00 -.676E+01   0.104E-02 -.983E-04 -.158E-03
   -.968E+01 -.956E+01 0.137E+03   0.878E+01 0.987E+01 -.141E+03   0.787E+00 -.264E+00 0.384E+01   -.451E-03 -.127E-02 -.282E-02
   -.609E+01 0.316E+02 -.710E+02   0.633E+01 -.317E+02 0.778E+02   -.212E+00 0.278E-01 -.591E+01   -.134E-02 -.251E-03 0.227E-03
   0.482E+01 -.492E+02 -.624E+02   -.488E+01 0.502E+02 0.698E+02   0.582E-01 -.923E+00 -.647E+01   0.677E-03 -.190E-02 -.270E-03
   0.352E+02 -.915E+01 -.674E+02   -.326E+02 0.914E+01 0.756E+02   -.232E+01 0.134E-01 -.718E+01   0.146E-02 0.367E-03 0.299E-03
   0.117E+02 0.156E+02 -.928E+02   -.115E+02 -.152E+02 0.100E+03   -.187E+00 -.389E+00 -.667E+01   -.464E-03 -.203E-03 -.915E-03
   0.112E+02 -.850E+01 -.889E+02   -.112E+02 0.763E+01 0.963E+02   -.504E-01 0.760E+00 -.650E+01   0.637E-03 -.156E-02 0.634E-03
   -.937E+02 -.114E+01 -.754E+02   0.103E+03 0.125E+01 0.824E+02   -.811E+01 -.951E-01 -.606E+01   0.360E-04 -.979E-03 -.360E-03
   -.162E+02 0.116E+02 -.956E+02   0.171E+02 -.117E+02 0.103E+03   -.762E+00 0.943E-01 -.659E+01   0.639E-03 -.711E-03 -.362E-03
   -.176E+02 -.109E+02 -.865E+02   0.181E+02 0.107E+02 0.937E+02   -.449E+00 0.232E+00 -.632E+01   0.455E-03 -.311E-03 -.866E-03
   -.830E+02 -.183E+03 0.222E+01   0.120E+03 0.223E+03 0.264E+01   -.321E+02 -.350E+02 -.421E+01   -.164E-02 0.188E-02 -.273E-02
   0.228E+02 0.344E+02 0.108E+03   -.232E+02 -.333E+02 -.116E+03   0.376E+00 -.991E+00 0.671E+01   0.118E-02 0.263E-02 -.178E-03
   0.295E+02 -.638E+02 0.121E+03   -.288E+02 0.663E+02 -.129E+03   -.665E+00 -.220E+01 0.685E+01   0.135E-03 -.602E-04 0.251E-03
   -.506E+02 0.169E+01 0.732E+02   0.601E+02 -.191E+01 -.782E+02   -.826E+01 0.193E+00 0.435E+01   0.673E-04 0.823E-03 -.458E-03
   -.450E+01 0.143E+02 0.106E+03   0.533E+01 -.144E+02 -.114E+03   -.723E+00 0.466E-01 0.677E+01   -.263E-03 0.384E-02 -.983E-03
   -.927E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.824E+00 -.610E+00 0.651E+01   0.178E-02 -.384E-03 0.883E-03
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.713E+00 0.110E+02   -.148E-02 0.436E-03 0.478E-03
   -.291E+02 0.187E+02 0.103E+03   0.299E+02 -.177E+02 -.110E+03   -.708E+00 -.885E+00 0.606E+01   0.686E-03 0.639E-03 -.677E-03
   -.387E+02 -.847E+02 0.120E+03   0.383E+02 0.879E+02 -.127E+03   0.384E+00 -.281E+01 0.611E+01   -.324E-02 0.680E-03 -.273E-03
   0.202E+01 -.478E+02 0.171E+03   -.118E+01 0.494E+02 -.181E+03   -.737E+00 -.141E+01 0.841E+01   -.600E-03 -.455E-02 0.150E-02
   -.140E+02 0.339E+02 0.162E+03   0.158E+02 -.335E+02 -.170E+03   -.159E+01 -.287E+00 0.664E+01   -.336E-02 0.122E-02 -.775E-03
   0.119E+02 0.110E+00 0.104E+03   -.121E+02 0.302E+00 -.110E+03   0.152E+00 -.354E+00 0.540E+01   -.414E-03 -.435E-03 0.238E-02
   0.334E+02 -.219E+02 0.125E+03   -.357E+02 0.219E+02 -.133E+03   0.196E+01 -.444E-01 0.706E+01   0.929E-03 0.321E-03 -.423E-03
   0.374E+02 0.149E+02 0.106E+03   -.399E+02 -.143E+02 -.113E+03   0.215E+01 -.501E+00 0.567E+01   0.347E-03 -.134E-02 0.341E-03
   -.113E+01 0.254E+01 0.102E+03   0.917E+00 -.263E+01 -.109E+03   0.186E+00 0.780E-01 0.603E+01   0.858E-03 -.232E-02 -.137E-02
   -.176E+02 -.315E+02 0.157E+03   0.168E+02 0.326E+02 -.166E+03   0.722E+00 -.978E+00 0.759E+01   -.919E-03 0.105E-03 -.441E-03
   -.621E+00 0.310E+02 0.128E+03   -.123E+01 -.317E+02 -.134E+03   0.162E+01 0.584E+00 0.555E+01   0.931E-03 0.113E-02 0.150E-03
   -.846E+01 0.835E+00 0.113E+03   0.837E+01 -.829E+00 -.121E+03   0.838E-01 -.402E-02 0.674E+01   -.410E-03 -.473E-03 0.410E-03
   -.198E+02 -.783E+01 -.133E+03   0.213E+02 0.835E+01 0.148E+03   -.127E+01 -.455E+00 -.128E+02   -.113E-02 0.237E-03 0.310E-02
   0.623E+01 0.641E+01 -.741E+02   -.613E+01 -.581E+01 0.790E+02   -.939E-01 -.515E+00 -.424E+01   0.593E-03 0.280E-03 -.134E-02
   0.119E+02 0.489E+01 -.886E+02   -.120E+02 -.611E+01 0.948E+02   0.379E-01 0.107E+01 -.544E+01   0.175E-02 -.385E-02 -.236E-03
   0.220E+02 -.674E+01 -.918E+02   -.229E+02 0.696E+01 0.999E+02   0.773E+00 -.198E+00 -.709E+01   -.267E-03 0.140E-02 -.234E-02
   -.476E+01 0.757E+01 -.914E+02   0.523E+01 -.737E+01 0.981E+02   -.410E+00 -.171E+00 -.582E+01   0.307E-02 0.953E-04 -.268E-02
   -.475E+01 -.246E+01 -.993E+02   0.509E+01 0.230E+01 0.107E+03   -.298E+00 0.142E+00 -.651E+01   0.177E-02 -.298E-03 -.339E-03
   0.176E+01 -.146E+02 -.640E+02   -.200E+01 0.160E+02 0.689E+02   0.211E+00 -.122E+01 -.419E+01   -.290E-03 0.728E-03 -.140E-02
   -.479E+01 0.105E+02 -.103E+03   0.479E+01 -.109E+02 0.110E+03   0.173E-03 0.413E+00 -.659E+01   -.801E-03 0.336E-04 0.814E-03
   -.645E+01 -.154E+02 -.116E+03   0.629E+01 0.169E+02 0.125E+03   0.131E+00 -.126E+01 -.783E+01   0.182E-03 -.986E-03 0.683E-04
   0.472E+02 -.309E+01 -.170E+03   -.489E+02 0.230E+01 0.180E+03   0.146E+01 0.687E+00 -.834E+01   -.460E-03 0.609E-03 -.115E-02
   0.298E+02 0.167E+02 -.158E+03   -.308E+02 -.158E+02 0.166E+03   0.869E+00 -.784E+00 -.761E+01   0.519E-04 0.190E-02 -.129E-02
   0.230E+02 -.325E+02 -.123E+03   -.233E+02 0.348E+02 0.131E+03   0.232E+00 -.195E+01 -.694E+01   0.396E-03 0.109E-02 -.568E-03
   0.782E+00 -.126E+02 -.103E+03   -.129E+01 0.129E+02 0.109E+03   0.447E+00 -.210E+00 -.531E+01   0.137E-02 0.667E-03 0.101E-02
   -.155E+01 0.877E+01 -.113E+03   0.163E+01 -.871E+01 0.120E+03   -.642E-01 -.510E-01 -.670E+01   0.396E-03 0.156E-03 -.201E-02
   -.612E+00 0.510E+00 -.103E+03   0.468E+00 -.277E+00 0.110E+03   0.130E+00 -.208E+00 -.611E+01   -.616E-03 0.208E-02 -.508E-03
   -.325E+02 0.132E+02 -.162E+03   0.321E+02 -.150E+02 0.170E+03   0.353E+00 0.155E+01 -.667E+01   -.174E-02 0.200E-02 -.233E-03
   -.315E+02 -.524E+00 -.128E+03   0.322E+02 0.242E+01 0.135E+03   -.610E+00 -.166E+01 -.558E+01   0.237E-03 0.111E-02 -.540E-03
   -.129E+02 -.361E+02 -.106E+03   0.122E+02 0.385E+02 0.112E+03   0.614E+00 -.210E+01 -.566E+01   0.209E-02 0.774E-03 -.505E-03
   0.741E+01 0.200E+02 0.134E+03   -.794E+01 -.216E+02 -.149E+03   0.462E+00 0.133E+01 0.128E+02   0.125E-02 -.148E-02 0.604E-03
   0.171E+02 -.275E+01 0.650E+02   -.188E+02 0.308E+01 -.699E+02   0.149E+01 -.287E+00 0.429E+01   -.111E-02 0.142E-02 -.246E-03
   0.590E+01 -.205E+02 0.920E+02   -.602E+01 0.213E+02 -.100E+03   0.102E+00 -.725E+00 0.707E+01   0.299E-03 -.206E-02 0.192E-02
   -.546E+01 -.115E+02 0.884E+02   0.671E+01 0.115E+02 -.946E+02   -.108E+01 0.318E-01 0.538E+01   -.197E-02 -.240E-02 0.275E-02
   0.191E+02 0.716E+01 0.116E+03   -.209E+02 -.702E+01 -.124E+03   0.160E+01 -.114E+00 0.774E+01   -.851E-03 0.604E-03 0.235E-03
   0.970E+00 0.551E+01 0.992E+02   -.653E+00 -.590E+01 -.107E+03   -.277E+00 0.349E+00 0.653E+01   0.221E-02 -.191E-02 0.161E-02
   -.541E+01 -.596E+01 0.733E+02   0.473E+01 0.583E+01 -.781E+02   0.585E+00 0.131E+00 0.417E+01   0.837E-03 -.353E-02 0.125E-02
   -.803E+01 0.579E+01 0.103E+03   0.818E+01 -.586E+01 -.111E+03   -.130E+00 0.647E-01 0.661E+01   0.977E-03 -.155E-02 -.734E-03
   -.908E+01 0.473E+01 0.909E+02   0.903E+01 -.517E+01 -.975E+02   0.423E-01 0.386E+00 0.579E+01   -.574E-03 0.537E-03 -.215E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.276E+02 -.493E+00   -.146E-12 0.583E-12 0.952E-12   -.108E+02 0.110E+02 0.866E-01   0.791E-04 0.625E-02 0.103E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02265      5.49232      2.37741         0.002585      0.005196     -0.000404
      0.01327      9.19730      2.42647        -0.001896     -0.003409     -0.007803
      4.03657      1.89539      2.34674         0.009307      0.002019      0.003016
      3.79153      5.65535      2.39350        -0.008905     -0.001163     -0.001283
      3.79964      9.43274      2.38989        -0.001505     -0.003401     -0.000058
      7.73396      1.89235      2.39611         0.003543     -0.004537      0.002662
      7.58523      5.64926      2.39138         0.000995     -0.002664     -0.001225
      7.57835      9.44516      2.38627         0.000491      0.003028      0.001947
     11.27857      0.04114      9.31503        -0.001241     -0.006247     -0.002931
     11.29892      3.59771      0.06777        -0.000736     -0.001232      0.002822
     -0.01417      7.46416     -0.01335         0.003583     -0.000518     -0.001818
      3.77744     -0.00122     -0.00720        -0.003195     -0.000075     -0.006036
      3.76910      3.77600      9.56093         0.004242      0.002791     -0.009874
      3.78450      7.55046      0.00397        -0.004633     -0.001325     -0.004012
      7.53253      0.00610      0.00168         0.005418     -0.004003     -0.007065
      7.56216      3.77148     -0.00978        -0.001379     -0.000247     -0.006210
      7.55078      7.55062      0.01059         0.004275      0.003117      0.004986
      1.95933     11.26626      7.17717         0.000237     -0.002025      0.004702
      1.83522      3.87793      7.25363         0.001741      0.002411     -0.001108
      1.89846      7.56448      7.21026        -0.005126     -0.000983      0.000434
      5.66071      0.00931      7.14200         0.001556      0.002394      0.000537
      5.64912      3.80035      7.19054         0.000178      0.002015      0.003300
      5.67660      7.55431      7.17969        -0.004429     -0.002110     -0.001403
      9.34590      0.06350      7.10296         0.002797     -0.001054     -0.006741
      9.43860      3.78040      7.17779         0.001382      0.003027     -0.000590
      9.42851      7.56942      7.16609        -0.003175      0.010453      0.002039
      1.86932      1.94551      5.03880        -0.000880      0.001713     -0.001937
      1.90735      5.69117      4.77599        -0.001016      0.004964      0.000713
      1.90706      9.44664      4.78378         0.000268     -0.002922      0.000980
      5.77542      1.91909      4.79130         0.008407     -0.000885     -0.000441
      5.68388      5.67376      4.76895        -0.003813      0.001832      0.005797
      5.67819      9.43718      4.77249        -0.000819      0.000360      0.003047
      9.63676      1.92677      4.70503        -0.001164      0.001681      0.005538
      9.46858      5.66218      4.78634         0.005413      0.000482     -0.001848
      9.45460      9.45855      4.79849         0.000851     -0.000243      0.002257
     11.28929      1.79757      0.10309        -0.000437      0.003498      0.004053
     -0.00896      5.70728      0.35864        -0.001870     -0.002507     -0.004403
     -0.00845      9.65419      0.64319        -0.003036      0.005170      0.006417
      3.79235      1.88867      0.36726        -0.000139     -0.004174      0.000106
      3.78781      5.67291      0.41700        -0.002349      0.001480      0.000774
      3.82162      9.44203      0.41712        -0.004078      0.001508      0.000146
      7.59857      1.89027      0.40447         0.000179     -0.001727     -0.001289
      7.56422      5.67346      0.41109         0.001261     -0.002717      0.003164
      7.52946      9.44240      0.41117         0.001191     -0.001407      0.002239
      0.51389      0.53732      2.30457         0.014303      0.008161      0.008311
      0.06444      3.78493      1.90384         0.002892     -0.004938     -0.001539
      0.01547      7.49592      2.00102         0.000598     -0.000769     -0.000615
      3.74630      0.02159      1.96487         0.001417      0.004456      0.004997
      3.73410      3.75933      1.97650         0.001187     -0.004304      0.000518
      3.76368      7.55884      1.98843         0.000944      0.000854      0.003378
      7.56589      0.00336      1.96308         0.001196     -0.003175     -0.001466
      7.58244      3.77986      1.97924         0.001779      0.000760      0.002425
      7.58104      7.56028      1.98855        -0.001991     -0.002716      0.002289
      0.11520      1.93437      4.66033         0.003725      0.003723      0.004133
      0.02224      5.62647      4.37416        -0.001464      0.000698      0.001983
      0.02023      9.43238      4.40997         0.000396      0.002181      0.000973
      3.56561      1.91451      4.12350         0.002145     -0.000405     -0.003167
      3.79049      5.69719      4.36722         0.001475      0.001393     -0.000590
      3.78802      9.40518      4.36057        -0.002405      0.001561     -0.002479
      7.52766      1.91695      4.42453        -0.006675      0.001639      0.001417
      7.55921      5.65989      4.36738         0.000771      0.001248     -0.000331
      7.55814      9.44022      4.36103         0.000583     -0.000330      0.001620
      1.36091      1.37907      2.45204        -0.009462     -0.013954      0.003530
      1.90841      5.66070      2.81455         0.001151     -0.003339     -0.000603
      1.88657      9.48575      2.81152         0.000442     -0.000899      0.000521
      5.73756      1.89193      2.78134        -0.007679     -0.001298     -0.000501
      5.67231      5.65340      2.79008         0.000991     -0.005056      0.000766
      5.67179      9.46578      2.78977        -0.002033     -0.000470     -0.000731
      9.44213      1.84319      2.87117         0.003106     -0.001277     -0.000452
      9.45376      5.64473      2.79906        -0.004029     -0.001700      0.003178
      9.47153      9.50367      2.80016         0.000298     -0.001056      0.001262
      1.95115     -0.00625      5.22895        -0.000495      0.001653     -0.004995
      1.95406      3.83186      5.26617         0.003928     -0.001302      0.000542
      1.89426      7.55872      5.21244         0.000706      0.005311     -0.006036
      5.60705      0.01790      5.16997        -0.000592      0.001011     -0.000868
      5.60263      3.78481      5.18214        -0.000202     -0.000091     -0.003758
      5.67383      7.55608      5.19218         0.000248      0.002129      0.001595
      9.44122      0.02400      5.16566         0.000540     -0.001877     -0.004995
      9.43944      3.78909      5.19417        -0.002676      0.001459      0.000633
      9.45287      7.55605      5.18323         0.000576      0.000933     -0.000852
      1.95207      1.90262      6.86794         0.000619     -0.000033     -0.003432
      1.88216      5.70848      6.81236        -0.001485     -0.003316      0.000776
      1.92341      9.42658      6.78137        -0.002758      0.004541     -0.002245
      5.64588      1.90539      6.74512         0.000414     -0.003534     -0.000647
      5.68586      5.67180      6.75823        -0.003333      0.005684      0.002256
      5.68282      9.44088      6.74939        -0.001307     -0.002075      0.002846
      9.43133      1.90269      6.79729        -0.000258      0.004730      0.003444
      9.44156      5.68272      6.76246         0.000949      0.000077     -0.002386
      9.40307      9.44350      6.73963        -0.001533     -0.000928     -0.002133
      1.90989     -0.04200      9.12821         0.004265     -0.001142      0.000899
      1.88078      3.79146      9.19057         0.000483     -0.002736      0.000741
      1.88854      7.62347      9.18549         0.000662     -0.002486      0.001114
      5.66705      0.01786      9.14310        -0.000365     -0.003177      0.000942
      5.66890      3.77917      9.17337         0.002658     -0.000051      0.005325
      5.67096      7.55869      9.16442         0.001321     -0.003392      0.001239
      9.39330     11.27703      9.09096        -0.000520     -0.003526     -0.001438
      9.43541      3.79448      9.16171         0.001199     -0.000789     -0.000685
      9.44241      7.62636      9.17431        -0.005481     -0.001479      0.001851
      0.00139     11.27209      7.48819         0.000003      0.002570     -0.000220
      0.00049      3.79722      7.55721        -0.002099     -0.001348     -0.000505
      0.00100      7.57948      7.61198        -0.004429      0.002319     -0.003871
      3.79880     11.30086      7.57459         0.002325      0.002337     -0.004779
      3.78247      3.82356      7.61710        -0.000826     -0.000378     -0.001800
      3.78646      7.54327      7.60631        -0.000729      0.004016     -0.002425
      7.51710      0.02254      7.54309        -0.000982      0.004762     -0.003009
      7.54188      3.78429      7.59463         0.003512      0.002928      0.000821
      7.55592      7.54261      7.59864        -0.002079     -0.001352      0.004031
 -----------------------------------------------------------------------------------
    total drift:                               -0.015686     -0.080689     -0.122660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28450455 eV

  energy  without entropy=    -1176.28450455  energy(sigma->0) =    -1176.28450455
 
 d Force = 0.2185429E-04[ 0.206E-04, 0.231E-04]  d Energy = 0.2353550E-04-0.168E-05
 d Force = 0.5525341E-01[ 0.552E-01, 0.553E-01]  d Ewald  = 0.5525407E-01-0.662E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8186: real time    2.8206


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000024  1 .order   -0.000022   -0.000023   -0.000021
  (g-gl).g = 0.110E-03      g.g   = 0.796E-04  gl.gl    = 0.269E-03
 g(Force)  = 0.796E-04   g(Stress)= 0.000E+00 ortho     =-0.155E-04
 gamma     =   0.40806
 trial     =   0.31460
 opt step  =   1.25838  (harmonic =   3.00070) maximal distance =0.00038890
 next E    = -1176.284591   (d E  =  -0.00011)


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0376: real time    0.0618
    FEWALD:  cpu time    0.0057: real time    0.0058

 real space projection operators:
  total allocation   :      26261.12 KBytes
  max/ min on nodes  :       2201.30       2179.48

    ORTHCH:  cpu time    0.3763: real time    0.3836
     LOOP+:  cpu time  307.8148: real time  311.1326


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3469: real time    0.3654
    SETDIJ:  cpu time    2.4589: real time    2.4621
     EDDAV:  cpu time   58.7626: real time   59.5218
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1283: real time    0.1320
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.6992: real time   62.4839

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2069142E-03  (-0.1020251E-02)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9821431 magnetization       0.0001191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.41927686
  -Hartree energ DENC   =    -26076.67688708
  -exchange      EXHF   =      2658.00967749
  -V(xc)+E(xc)   XCENC  =      3214.40578329
  PAW double counting   =    104461.38688673  -103501.01344877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79415311
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28429543 eV

  energy without entropy =    -1176.28429543  energy(sigma->0) =    -1176.28429543
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3238: real time    0.3288
    SETDIJ:  cpu time    2.4401: real time    2.4582
     EDDAV:  cpu time   57.8132: real time   58.0921
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.6989: real time   61.0009

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.2340843E-03  (-0.1334372E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820569 magnetization       0.0001156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.41927686
  -Hartree energ DENC   =    -26076.67783276
  -exchange      EXHF   =      2658.00952329
  -V(xc)+E(xc)   XCENC  =      3214.40588313
  PAW double counting   =    104461.48419773  -103501.11037010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79377682
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28452951 eV

  energy without entropy =    -1176.28452951  energy(sigma->0) =    -1176.28452951
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3171
    SETDIJ:  cpu time    2.4218: real time    2.4327
     EDDAV:  cpu time   59.3788: real time   60.6524
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1240
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2424: real time   63.5285

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1996876E-04  (-0.1355564E-04)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820111 magnetization       0.0001133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.41927686
  -Hartree energ DENC   =    -26076.67273381
  -exchange      EXHF   =      2658.00987024
  -V(xc)+E(xc)   XCENC  =      3214.40599608
  PAW double counting   =    104461.55082527  -103501.17672434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.79962895
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28454948 eV

  energy without entropy =    -1176.28454948  energy(sigma->0) =    -1176.28454948
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3235: real time    0.3272
    SETDIJ:  cpu time    2.4279: real time    2.4430
     EDDAV:  cpu time   56.1477: real time   56.8697
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.9000: real time   59.6408

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3229070E-06  (-0.6088198E-06)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820111 magnetization       0.0001133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.41927686
  -Hartree energ DENC   =    -26076.67052341
  -exchange      EXHF   =      2658.00987716
  -V(xc)+E(xc)   XCENC  =      3214.40605810
  PAW double counting   =    104461.58838500  -103501.21359344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80259859
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28454916 eV

  energy without entropy =    -1176.28454916  energy(sigma->0) =    -1176.28454916
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0897       2 -72.0741       3 -72.0775       4 -72.4821       5 -72.5176
       6 -72.0981       7 -72.4346       8 -72.4821       9 -72.0302      10 -72.0466
      11 -72.4182      12 -72.4936      13 -72.4295      14 -72.4978      15 -72.4552
      16 -72.4058      17 -72.4537      18 -72.4650      19 -72.3562      20 -72.4695
      21 -72.4700      22 -72.4651      23 -72.5180      24 -72.3628      25 -72.3755
      26 -72.4675      27 -72.0209      28 -72.4532      29 -72.4958      30 -72.4091
      31 -72.4536      32 -72.4995      33 -72.0486      34 -72.4040      35 -72.4304
      36 -63.8584      37 -64.1007      38 -64.1375      39 -64.1411      40 -64.1648
      41 -64.1782      42 -64.0810      43 -64.1060      44 -64.1110      45 -68.9165
      46 -63.8945      47 -64.6590      48 -64.2016      49 -64.1495      50 -64.1766
      51 -64.1357      52 -64.0958      53 -64.1186      54 -63.8665      55 -64.0823
      56 -64.1420      57 -64.1379      58 -64.1172      59 -64.1843      60 -64.1201
      61 -64.1049      62 -64.1661      63 -68.9164      64 -64.1325      65 -64.1953
      66 -64.6757      67 -64.1244      68 -64.1802      69 -63.8962      70 -64.0941
      71 -64.1509      72 -64.2017      73 -64.1439      74 -64.1381      75 -64.1726
      76 -64.1454      77 -64.1541      78 -64.1174      79 -64.0267      80 -64.0763
      81 -64.4218      82 -64.2426      83 -64.3189      84 -64.1978      85 -64.1652
      86 -64.1872      87 -63.9749      88 -64.0589      89 -64.0950      90 -64.1963
      91 -64.1110      92 -64.1745      93 -64.1255      94 -64.0843      95 -64.1509
      96 -64.1515      97 -64.0237      98 -64.1395      99 -64.4280     100 -63.9824
     101 -64.1963     102 -64.3186     103 -64.0906     104 -64.1823     105 -64.2477
     106 -64.0593     107 -64.1684
 
 
 
 E-fermi :   2.3969     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3969258535

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4904      1.00000
      2     -58.4800      1.00000
      3     -58.4666      1.00000
      4     -58.4657      1.00000
      5     -58.4611      1.00000
      6     -58.4565      1.00000
      7     -58.4447      1.00000
      8     -58.4444      1.00000
      9     -58.4435      1.00000
     10     -58.4379      1.00000
     11     -58.4358      1.00000
     12     -58.4311      1.00000
     13     -58.4297      1.00000
     14     -58.4148      1.00000
     15     -58.4136      1.00000
     16     -58.4119      1.00000
     17     -58.4100      1.00000
     18     -58.3978      1.00000
     19     -58.3942      1.00000
     20     -58.3933      1.00000
     21     -58.3924      1.00000
     22     -58.3904      1.00000
     23     -58.3651      1.00000
     24     -58.3635      1.00000
     25     -58.3390      1.00000
     26     -58.3330      1.00000
     27     -58.3284      1.00000
     28     -58.1270      1.00000
     29     -58.1244      1.00000
     30     -58.0967      1.00000
     31     -58.0901      1.00000
     32     -58.0676      1.00000
     33     -58.0604      1.00000
     34     -58.0326      1.00000
     35     -58.0281      1.00000
     36     -33.3133      1.00000
     37     -33.2905      1.00000
     38     -33.2787      1.00000
     39     -33.2609      1.00000
     40     -33.2576      1.00000
     41     -33.2553      1.00000
     42     -33.2337      1.00000
     43     -33.2292      1.00000
     44     -33.2097      1.00000
     45     -33.2087      1.00000
     46     -33.2049      1.00000
     47     -33.2036      1.00000
     48     -33.1997      1.00000
     49     -33.1915      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1639      1.00000
     53     -33.1599      1.00000
     54     -33.1496      1.00000
     55     -33.1399      1.00000
     56     -33.1325      1.00000
     57     -33.1224      1.00000
     58     -33.1181      1.00000
     59     -33.1164      1.00000
     60     -33.1131      1.00000
     61     -33.1085      1.00000
     62     -33.0985      1.00000
     63     -33.0919      1.00000
     64     -33.0907      1.00000
     65     -33.0860      1.00000
     66     -33.0830      1.00000
     67     -33.0719      1.00000
     68     -33.0694      1.00000
     69     -33.0693      1.00000
     70     -33.0646      1.00000
     71     -33.0640      1.00000
     72     -33.0521      1.00000
     73     -33.0509      1.00000
     74     -33.0487      1.00000
     75     -33.0452      1.00000
     76     -33.0390      1.00000
     77     -33.0373      1.00000
     78     -33.0333      1.00000
     79     -33.0294      1.00000
     80     -33.0272      1.00000
     81     -33.0227      1.00000
     82     -33.0225      1.00000
     83     -33.0146      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9992      1.00000
     87     -32.9973      1.00000
     88     -32.9922      1.00000
     89     -32.9915      1.00000
     90     -32.9871      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9572      1.00000
     96     -32.9481      1.00000
     97     -32.9479      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9355      1.00000
    101     -32.9302      1.00000
    102     -32.9232      1.00000
    103     -32.9178      1.00000
    104     -32.9150      1.00000
    105     -32.9131      1.00000
    106     -32.9045      1.00000
    107     -32.9034      1.00000
    108     -32.9000      1.00000
    109     -32.8883      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8778      1.00000
    114     -32.8690      1.00000
    115     -32.8640      1.00000
    116     -32.8579      1.00000
    117     -32.8562      1.00000
    118     -32.8491      1.00000
    119     -32.8441      1.00000
    120     -32.8184      1.00000
    121     -32.7908      1.00000
    122     -32.7718      1.00000
    123     -32.7691      1.00000
    124     -32.7645      1.00000
    125     -32.7163      1.00000
    126     -32.7131      1.00000
    127     -32.6997      1.00000
    128     -32.6930      1.00000
    129     -32.6919      1.00000
    130     -32.6839      1.00000
    131     -32.6781      1.00000
    132     -32.6745      1.00000
    133     -32.6713      1.00000
    134     -32.6627      1.00000
    135     -32.6377      1.00000
    136     -32.6304      1.00000
    137     -32.6149      1.00000
    138     -32.6011      1.00000
    139     -32.5709      1.00000
    140     -32.5630      1.00000
    141     -26.5785      1.00000
    142     -17.1676      1.00000
    143     -16.8087      1.00000
    144     -16.7991      1.00000
    145     -16.7681      1.00000
    146     -16.7019      1.00000
    147     -16.5831      1.00000
    148     -16.5728      1.00000
    149     -16.5223      1.00000
    150     -16.5000      1.00000
    151     -16.4671      1.00000
    152     -16.4273      1.00000
    153     -16.2788      1.00000
    154     -16.2365      1.00000
    155     -16.2200      1.00000
    156     -16.1220      1.00000
    157     -16.0986      1.00000
    158     -16.0508      1.00000
    159     -15.9791      1.00000
    160     -15.9696      1.00000
    161     -15.9610      1.00000
    162     -15.9528      1.00000
    163     -15.9521      1.00000
    164     -15.9455      1.00000
    165     -15.9086      1.00000
    166     -15.9070      1.00000
    167     -15.8973      1.00000
    168     -15.8829      1.00000
    169     -15.8724      1.00000
    170     -15.8649      1.00000
    171     -15.8552      1.00000
    172     -15.8468      1.00000
    173     -15.8412      1.00000
    174     -15.8297      1.00000
    175     -15.8104      1.00000
    176     -15.8065      1.00000
    177     -15.7807      1.00000
    178     -15.7512      1.00000
    179     -15.6975      1.00000
    180     -15.6666      1.00000
    181     -15.6600      1.00000
    182     -15.6474      1.00000
    183     -15.6396      1.00000
    184     -15.6324      1.00000
    185     -15.6284      1.00000
    186     -15.6057      1.00000
    187     -15.5778      1.00000
    188     -15.5614      1.00000
    189     -15.5545      1.00000
    190     -15.5430      1.00000
    191     -15.5309      1.00000
    192     -15.5264      1.00000
    193     -15.5156      1.00000
    194     -15.4982      1.00000
    195     -15.4834      1.00000
    196     -15.4761      1.00000
    197     -15.4651      1.00000
    198     -15.4584      1.00000
    199     -15.4467      1.00000
    200     -15.4379      1.00000
    201     -15.4290      1.00000
    202     -15.4106      1.00000
    203     -15.4005      1.00000
    204     -15.3717      1.00000
    205     -15.3469      1.00000
    206     -15.3329      1.00000
    207     -15.3023      1.00000
    208     -15.1686      1.00000
    209     -15.1044      1.00000
    210     -15.0726      1.00000
    211     -15.0442      1.00000
    212     -13.2843      1.00000
    213      -6.4677      1.00000
    214      -6.1004      1.00000
    215      -4.3069      1.00000
    216      -3.0490      1.00000
    217      -3.0157      1.00000
    218      -3.0141      1.00000
    219      -2.9836      1.00000
    220      -2.9782      1.00000
    221      -2.9674      1.00000
    222      -2.9657      1.00000
    223      -2.9555      1.00000
    224      -2.9228      1.00000
    225      -2.9035      1.00000
    226      -2.9011      1.00000
    227      -2.8876      1.00000
    228      -2.8484      1.00000
    229      -2.8463      1.00000
    230      -2.8412      1.00000
    231      -2.8018      1.00000
    232      -2.7698      1.00000
    233      -2.7471      1.00000
    234      -2.7315      1.00000
    235      -2.6410      1.00000
    236      -2.5125      1.00000
    237      -2.5013      1.00000
    238      -2.4302      1.00000
    239      -2.3734      1.00000
    240      -2.3700      1.00000
    241      -2.3244      1.00000
    242      -2.3185      1.00000
    243      -2.2632      1.00000
    244      -2.1696      1.00000
    245      -2.1480      1.00000
    246      -2.1342      1.00000
    247      -2.0916      1.00000
    248      -1.9847      1.00000
    249      -1.9797      1.00000
    250      -1.9780      1.00000
    251      -1.9328      1.00000
    252      -1.9293      1.00000
    253      -1.9203      1.00000
    254      -1.9120      1.00000
    255      -1.9071      1.00000
    256      -1.9023      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8652      1.00000
    260      -1.8573      1.00000
    261      -1.8311      1.00000
    262      -1.8115      1.00000
    263      -1.7810      1.00000
    264      -1.7783      1.00000
    265      -1.7610      1.00000
    266      -1.7430      1.00000
    267      -1.7181      1.00000
    268      -1.7107      1.00000
    269      -1.7017      1.00000
    270      -1.6631      1.00000
    271      -1.6512      1.00000
    272      -1.6405      1.00000
    273      -1.6402      1.00000
    274      -1.6082      1.00000
    275      -1.5949      1.00000
    276      -1.5752      1.00000
    277      -1.5634      1.00000
    278      -1.4592      1.00000
    279      -1.4377      1.00000
    280      -1.4227      1.00000
    281      -1.4127      1.00000
    282      -1.3612      1.00000
    283      -1.3539      1.00000
    284      -1.3189      1.00000
    285      -1.2961      1.00000
    286      -1.2916      1.00000
    287      -1.2610      1.00000
    288      -1.2552      1.00000
    289      -1.2306      1.00000
    290      -1.2231      1.00000
    291      -1.2168      1.00000
    292      -1.2109      1.00000
    293      -1.1825      1.00000
    294      -1.1739      1.00000
    295      -1.1555      1.00000
    296      -1.1469      1.00000
    297      -1.1290      1.00000
    298      -1.1246      1.00000
    299      -1.1093      1.00000
    300      -1.0996      1.00000
    301      -1.0820      1.00000
    302      -1.0785      1.00000
    303      -1.0633      1.00000
    304      -1.0547      1.00000
    305      -1.0376      1.00000
    306      -1.0225      1.00000
    307      -1.0179      1.00000
    308      -0.9943      1.00000
    309      -0.9733      1.00000
    310      -0.9552      1.00000
    311      -0.9520      1.00000
    312      -0.9489      1.00000
    313      -0.9483      1.00000
    314      -0.9126      1.00000
    315      -0.9069      1.00000
    316      -0.9001      1.00000
    317      -0.8395      1.00000
    318      -0.8177      1.00000
    319      -0.7973      1.00000
    320      -0.7555      1.00000
    321      -0.7126      1.00000
    322      -0.7099      1.00000
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    325      -0.5453      1.00000
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    327      -0.4905      1.00000
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    336      -0.1028      1.00000
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    344      -0.0155      1.00000
    345       0.0606      1.00000
    346       0.0724      1.00000
    347       0.1168      1.00000
    348       0.1398      1.00000
    349       0.1693      1.00000
    350       0.2883      1.00000
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    367       0.6886      1.00000
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    370       0.7495      1.00000
    371       0.7786      1.00000
    372       0.8001      1.00000
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    376       0.9349      1.00000
    377       0.9991      1.00000
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    384       1.1837      1.00000
    385       1.1938      1.00000
    386       1.2213      1.00000
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    389       1.2972      1.00000
    390       1.2983      1.00000
    391       1.3115      1.00000
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    393       1.3646      1.00000
    394       1.3692      1.00000
    395       1.3725      1.00000
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    503       8.0574      0.00000
    504       8.1062      0.00000
    505       8.1686      0.00000
    506       8.2444      0.00000
    507       8.2813      0.00000
    508       8.2874      0.00000
    509       8.3012      0.00000
    510       8.3423      0.00000
    511       8.3453      0.00000
    512       8.3791      0.00000
    513       8.3827      0.00000
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    516       8.4287      0.00000
    517       8.4595      0.00000
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    519       8.4832      0.00000
    520       8.5047      0.00000
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    522       8.5948      0.00000
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    524       8.6545      0.00000
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    526       8.7337      0.00000
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    528       8.8456      0.00000
    529       8.8782      0.00000
    530       8.9024      0.00000
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    532       8.9833      0.00000
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    535       9.0551      0.00000
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    538       9.1919      0.00000
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    541       9.2342      0.00000
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    556       9.9184      0.00000
    557       9.9381      0.00000
    558       9.9632      0.00000
    559       9.9830      0.00000
    560      10.0129      0.00000
    561      10.0648      0.00000
    562      10.0676      0.00000
    563      10.0944      0.00000
    564      10.1435      0.00000
    565      10.1606      0.00000
    566      10.1973      0.00000
    567      10.2139      0.00000
    568      10.2282      0.00000
 Fermi energy:         2.3969258535

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4904      1.00000
      2     -58.4801      1.00000
      3     -58.4668      1.00000
      4     -58.4656      1.00000
      5     -58.4610      1.00000
      6     -58.4565      1.00000
      7     -58.4447      1.00000
      8     -58.4444      1.00000
      9     -58.4435      1.00000
     10     -58.4379      1.00000
     11     -58.4358      1.00000
     12     -58.4311      1.00000
     13     -58.4297      1.00000
     14     -58.4148      1.00000
     15     -58.4136      1.00000
     16     -58.4119      1.00000
     17     -58.4100      1.00000
     18     -58.3983      1.00000
     19     -58.3941      1.00000
     20     -58.3932      1.00000
     21     -58.3924      1.00000
     22     -58.3901      1.00000
     23     -58.3651      1.00000
     24     -58.3635      1.00000
     25     -58.3390      1.00000
     26     -58.3331      1.00000
     27     -58.3284      1.00000
     28     -58.1278      1.00000
     29     -58.1236      1.00000
     30     -58.0981      1.00000
     31     -58.0887      1.00000
     32     -58.0689      1.00000
     33     -58.0591      1.00000
     34     -58.0305      1.00000
     35     -58.0303      1.00000
     36     -33.3134      1.00000
     37     -33.2905      1.00000
     38     -33.2787      1.00000
     39     -33.2609      1.00000
     40     -33.2576      1.00000
     41     -33.2553      1.00000
     42     -33.2337      1.00000
     43     -33.2292      1.00000
     44     -33.2097      1.00000
     45     -33.2087      1.00000
     46     -33.2050      1.00000
     47     -33.2035      1.00000
     48     -33.1997      1.00000
     49     -33.1915      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1639      1.00000
     53     -33.1599      1.00000
     54     -33.1496      1.00000
     55     -33.1399      1.00000
     56     -33.1325      1.00000
     57     -33.1224      1.00000
     58     -33.1181      1.00000
     59     -33.1164      1.00000
     60     -33.1131      1.00000
     61     -33.1085      1.00000
     62     -33.0985      1.00000
     63     -33.0919      1.00000
     64     -33.0907      1.00000
     65     -33.0860      1.00000
     66     -33.0830      1.00000
     67     -33.0720      1.00000
     68     -33.0694      1.00000
     69     -33.0693      1.00000
     70     -33.0646      1.00000
     71     -33.0640      1.00000
     72     -33.0521      1.00000
     73     -33.0509      1.00000
     74     -33.0487      1.00000
     75     -33.0452      1.00000
     76     -33.0390      1.00000
     77     -33.0373      1.00000
     78     -33.0333      1.00000
     79     -33.0294      1.00000
     80     -33.0272      1.00000
     81     -33.0227      1.00000
     82     -33.0225      1.00000
     83     -33.0146      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9993      1.00000
     87     -32.9973      1.00000
     88     -32.9921      1.00000
     89     -32.9916      1.00000
     90     -32.9871      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9663      1.00000
     94     -32.9594      1.00000
     95     -32.9572      1.00000
     96     -32.9481      1.00000
     97     -32.9479      1.00000
     98     -32.9432      1.00000
     99     -32.9419      1.00000
    100     -32.9355      1.00000
    101     -32.9302      1.00000
    102     -32.9232      1.00000
    103     -32.9179      1.00000
    104     -32.9149      1.00000
    105     -32.9130      1.00000
    106     -32.9046      1.00000
    107     -32.9033      1.00000
    108     -32.9000      1.00000
    109     -32.8883      1.00000
    110     -32.8867      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8778      1.00000
    114     -32.8694      1.00000
    115     -32.8636      1.00000
    116     -32.8579      1.00000
    117     -32.8562      1.00000
    118     -32.8491      1.00000
    119     -32.8441      1.00000
    120     -32.8184      1.00000
    121     -32.7912      1.00000
    122     -32.7717      1.00000
    123     -32.7690      1.00000
    124     -32.7643      1.00000
    125     -32.7159      1.00000
    126     -32.7135      1.00000
    127     -32.7003      1.00000
    128     -32.6929      1.00000
    129     -32.6914      1.00000
    130     -32.6841      1.00000
    131     -32.6779      1.00000
    132     -32.6746      1.00000
    133     -32.6710      1.00000
    134     -32.6626      1.00000
    135     -32.6373      1.00000
    136     -32.6308      1.00000
    137     -32.6147      1.00000
    138     -32.6012      1.00000
    139     -32.5702      1.00000
    140     -32.5637      1.00000
    141     -26.5781      1.00000
    142     -17.1676      1.00000
    143     -16.8087      1.00000
    144     -16.7991      1.00000
    145     -16.7681      1.00000
    146     -16.7018      1.00000
    147     -16.5830      1.00000
    148     -16.5727      1.00000
    149     -16.5223      1.00000
    150     -16.5000      1.00000
    151     -16.4672      1.00000
    152     -16.4271      1.00000
    153     -16.2788      1.00000
    154     -16.2366      1.00000
    155     -16.2200      1.00000
    156     -16.1221      1.00000
    157     -16.0986      1.00000
    158     -16.0509      1.00000
    159     -15.9790      1.00000
    160     -15.9696      1.00000
    161     -15.9611      1.00000
    162     -15.9532      1.00000
    163     -15.9516      1.00000
    164     -15.9455      1.00000
    165     -15.9086      1.00000
    166     -15.9069      1.00000
    167     -15.8973      1.00000
    168     -15.8828      1.00000
    169     -15.8724      1.00000
    170     -15.8650      1.00000
    171     -15.8552      1.00000
    172     -15.8470      1.00000
    173     -15.8411      1.00000
    174     -15.8298      1.00000
    175     -15.8106      1.00000
    176     -15.8063      1.00000
    177     -15.7807      1.00000
    178     -15.7512      1.00000
    179     -15.6977      1.00000
    180     -15.6667      1.00000
    181     -15.6600      1.00000
    182     -15.6473      1.00000
    183     -15.6396      1.00000
    184     -15.6323      1.00000
    185     -15.6286      1.00000
    186     -15.6057      1.00000
    187     -15.5778      1.00000
    188     -15.5612      1.00000
    189     -15.5544      1.00000
    190     -15.5433      1.00000
    191     -15.5307      1.00000
    192     -15.5265      1.00000
    193     -15.5156      1.00000
    194     -15.4981      1.00000
    195     -15.4834      1.00000
    196     -15.4760      1.00000
    197     -15.4651      1.00000
    198     -15.4583      1.00000
    199     -15.4467      1.00000
    200     -15.4379      1.00000
    201     -15.4289      1.00000
    202     -15.4109      1.00000
    203     -15.4005      1.00000
    204     -15.3717      1.00000
    205     -15.3468      1.00000
    206     -15.3330      1.00000
    207     -15.3023      1.00000
    208     -15.1693      1.00000
    209     -15.1064      1.00000
    210     -15.0719      1.00000
    211     -15.0429      1.00000
    212     -13.2837      1.00000
    213      -6.4730      1.00000
    214      -6.1014      1.00000
    215      -4.2979      1.00000
    216      -3.0490      1.00000
    217      -3.0157      1.00000
    218      -3.0142      1.00000
    219      -2.9839      1.00000
    220      -2.9781      1.00000
    221      -2.9673      1.00000
    222      -2.9658      1.00000
    223      -2.9555      1.00000
    224      -2.9229      1.00000
    225      -2.9035      1.00000
    226      -2.9011      1.00000
    227      -2.8875      1.00000
    228      -2.8485      1.00000
    229      -2.8461      1.00000
    230      -2.8412      1.00000
    231      -2.8018      1.00000
    232      -2.7698      1.00000
    233      -2.7473      1.00000
    234      -2.7314      1.00000
    235      -2.6410      1.00000
    236      -2.5132      1.00000
    237      -2.5007      1.00000
    238      -2.4303      1.00000
    239      -2.3734      1.00000
    240      -2.3698      1.00000
    241      -2.3243      1.00000
    242      -2.3185      1.00000
    243      -2.2629      1.00000
    244      -2.1697      1.00000
    245      -2.1483      1.00000
    246      -2.1338      1.00000
    247      -2.0920      1.00000
    248      -1.9843      1.00000
    249      -1.9799      1.00000
    250      -1.9779      1.00000
    251      -1.9327      1.00000
    252      -1.9292      1.00000
    253      -1.9205      1.00000
    254      -1.9122      1.00000
    255      -1.9064      1.00000
    256      -1.9023      1.00000
    257      -1.8874      1.00000
    258      -1.8817      1.00000
    259      -1.8652      1.00000
    260      -1.8572      1.00000
    261      -1.8311      1.00000
    262      -1.8114      1.00000
    263      -1.7813      1.00000
    264      -1.7780      1.00000
    265      -1.7611      1.00000
    266      -1.7429      1.00000
    267      -1.7181      1.00000
    268      -1.7107      1.00000
    269      -1.7018      1.00000
    270      -1.6634      1.00000
    271      -1.6511      1.00000
    272      -1.6408      1.00000
    273      -1.6393      1.00000
    274      -1.6083      1.00000
    275      -1.5947      1.00000
    276      -1.5749      1.00000
    277      -1.5641      1.00000
    278      -1.4597      1.00000
    279      -1.4372      1.00000
    280      -1.4231      1.00000
    281      -1.4125      1.00000
    282      -1.3610      1.00000
    283      -1.3543      1.00000
    284      -1.3189      1.00000
    285      -1.2959      1.00000
    286      -1.2917      1.00000
    287      -1.2610      1.00000
    288      -1.2553      1.00000
    289      -1.2305      1.00000
    290      -1.2233      1.00000
    291      -1.2165      1.00000
    292      -1.2112      1.00000
    293      -1.1825      1.00000
    294      -1.1738      1.00000
    295      -1.1553      1.00000
    296      -1.1471      1.00000
    297      -1.1280      1.00000
    298      -1.1258      1.00000
    299      -1.1089      1.00000
    300      -1.0999      1.00000
    301      -1.0824      1.00000
    302      -1.0780      1.00000
    303      -1.0628      1.00000
    304      -1.0550      1.00000
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    308      -0.9944      1.00000
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    315      -0.9079      1.00000
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    531       8.9500      0.00000
    532       8.9832      0.00000
    533       9.0096      0.00000
    534       9.0275      0.00000
    535       9.0551      0.00000
    536       9.1120      0.00000
    537       9.1544      0.00000
    538       9.1917      0.00000
    539       9.1947      0.00000
    540       9.2214      0.00000
    541       9.2334      0.00000
    542       9.2626      0.00000
    543       9.2734      0.00000
    544       9.3512      0.00000
    545       9.3628      0.00000
    546       9.4984      0.00000
    547       9.5306      0.00000
    548       9.6912      0.00000
    549       9.7130      0.00000
    550       9.7860      0.00000
    551       9.8223      0.00000
    552       9.8248      0.00000
    553       9.8509      0.00000
    554       9.8888      0.00000
    555       9.9010      0.00000
    556       9.9192      0.00000
    557       9.9377      0.00000
    558       9.9632      0.00000
    559       9.9834      0.00000
    560      10.0126      0.00000
    561      10.0647      0.00000
    562      10.0676      0.00000
    563      10.0946      0.00000
    564      10.1437      0.00000
    565      10.1601      0.00000
    566      10.1972      0.00000
    567      10.2143      0.00000
    568      10.2285      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.509  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.543   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.543   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.009  -0.314   0.031  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.094  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.017  -0.001   0.062  -0.002  -0.002  -0.016
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.007
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.163  -0.071   0.081   0.585   0.177  -1.888   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.298  -0.600  -0.052  -1.331   0.042  -2.675   0.374
 -0.015  -0.293   0.043   0.017  -0.002   0.213   0.058  -0.010   0.081  -0.600   8.544   0.055   0.522  -0.057   0.370  -5.564
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.055   3.256   0.059  -0.373   0.031  -0.038
 -0.032  -0.314   0.094   0.062  -0.003   0.453   0.301  -0.014   0.177  -1.331   0.522   0.059  10.449  -0.121   0.866  -0.361
  0.003   0.031  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.888   0.042  -0.057  -0.373  -0.121   1.132  -0.027   0.039
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.675   0.370   0.031   0.866  -0.027   1.691  -0.243
  0.014   0.193  -0.036  -0.016   0.002  -0.132  -0.035   0.007  -0.056   0.374  -5.564  -0.038  -0.361   0.039  -0.243   3.667
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.038  -2.068  -0.039   0.242  -0.019   0.027
  0.027   0.198  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.121   0.863  -0.362  -0.039  -6.926   0.084  -0.580   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.373
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.674  10.223
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.319   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.191
   21        2.233   6.327   1.631  10.191
   22        2.228   6.315   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.678  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.961
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.551   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.548   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.551   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.831 476.296  57.817 725.944



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1195: real time    0.1196
    FORLOC:  cpu time    0.0333: real time    0.0334
    FORHF :  cpu time  113.3654: real time  117.3680
    FORNL :  cpu time    0.8380: real time    0.8645
    STRESS:  cpu time    2.3668: real time    2.4713
    FORCOR:  cpu time    0.3425: real time    0.3472
    FORHAR:  cpu time    0.0442: real time    0.0447
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21477.13480-21477.68567-14971.11908   210.86191   312.58454   304.71799
  Hartree  7278.75099  7280.57530 11517.33543    88.76381   194.24240   190.08015
  E(xc)   -3311.04516 -3311.05098 -3309.94228     0.37563     0.23039     0.22037
  Local     -83.85423   -85.70000-10775.59329  -276.23858  -498.75075  -486.97256
  n-local -1039.51341 -1039.42231 -1036.42645    -2.48741    -2.46509    -2.47753
  augment  2306.35386  2306.30603  2302.13850    -1.31525     0.28855     0.29240
  Kinetic 15836.38556 15836.27225 15789.56135   -19.28128    -4.01468    -3.73198
  Fock    -2681.57303 -2681.40558 -2681.30679    -0.66571    -1.04736    -1.03317
  -------------------------------------------------------------------------------------
  Total      -2.38700    -2.86773     3.89062     0.01312     1.06800     1.09569
  in kB      -3.11477    -3.74207     5.07682     0.01712     1.39362     1.42976
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.114E+02 0.882E+02 -.390E+01   0.114E+02 -.890E+02 0.419E+01   0.909E-01 -.268E+01 -.540E+00   -.496E-02 -.558E-03 -.765E-03
   0.152E+02 -.192E+03 0.166E+02   -.153E+02 0.189E+03 -.181E+02   -.548E-01 -.205E+01 -.158E+01   0.367E-02 -.144E-02 0.124E-02
   0.191E+03 -.154E+02 -.179E+02   -.188E+03 0.156E+02 0.195E+02   0.202E+01 0.432E-01 0.155E+01   -.153E-02 0.335E-02 -.146E-02
   0.311E+02 0.533E+02 0.204E+01   -.312E+02 -.533E+02 -.202E+01   0.615E-01 -.870E-02 0.105E+00   0.463E-02 0.247E-02 0.215E-03
   0.444E+02 -.446E+02 0.461E+00   -.442E+02 0.444E+02 -.479E+00   0.331E+00 -.283E+00 0.378E-01   0.364E-03 0.632E-03 0.254E-03
   -.894E+02 0.105E+02 0.208E+01   0.902E+02 -.105E+02 -.248E+01   0.259E+01 -.405E-01 0.489E+00   -.113E-02 0.402E-02 -.155E-02
   -.177E+02 0.157E+02 0.870E+00   0.180E+02 -.160E+02 -.861E+00   0.299E+00 -.301E+00 0.382E-01   0.506E-03 0.652E-02 0.859E-03
   -.527E+02 -.303E+02 -.112E+01   0.527E+02 0.304E+02 0.108E+01   0.449E-01 0.191E-01 -.516E-01   0.261E-02 -.312E-02 -.327E-02
   0.148E+02 0.103E+02 -.294E+03   -.153E+02 -.952E+01 0.292E+03   -.360E+00 0.153E+01 -.155E+01   0.147E-02 0.397E-02 -.156E-02
   -.121E+01 0.793E+02 -.148E+03   0.107E+01 -.812E+02 0.150E+03   -.604E-01 -.168E+01 0.118E+01   -.379E-02 0.814E-02 -.342E-02
   -.540E+00 -.105E+03 -.413E+02   0.290E+00 0.102E+03 0.403E+02   -.226E+00 -.232E+01 -.137E+00   -.594E-03 0.406E-02 0.191E-02
   0.456E+02 -.303E+02 -.447E+02   -.456E+02 0.303E+02 0.449E+02   -.152E+00 0.144E-01 0.145E+00   0.452E-03 -.492E-02 0.251E-02
   0.431E+02 0.295E+02 -.617E+02   -.433E+02 -.296E+02 0.615E+02   -.112E-01 -.155E+00 -.338E+00   -.414E-02 0.205E-02 0.397E-02
   0.234E+02 0.468E+01 -.181E+02   -.233E+02 -.468E+01 0.180E+02   0.790E-02 -.957E-01 -.234E-01   0.246E-02 -.359E-04 0.476E-03
   -.474E+02 -.210E+02 -.297E+02   0.473E+02 0.210E+02 0.301E+02   0.656E-02 -.156E-01 0.346E+00   -.428E-02 0.117E-03 0.589E-02
   -.203E+02 0.219E+02 -.321E+02   0.205E+02 -.220E+02 0.319E+02   0.155E+00 -.132E+00 -.113E+00   -.330E-02 0.179E-02 0.112E-02
   -.251E+02 -.415E-01 -.104E+02   0.251E+02 0.606E-01 0.105E+02   -.103E+00 -.107E+00 0.138E+00   -.659E-03 0.155E-02 -.601E-02
   0.297E+02 -.304E+02 -.274E+00   -.289E+02 0.296E+02 0.274E+00   0.601E+00 -.610E+00 -.397E-01   -.473E-02 -.197E-02 0.145E-02
   -.111E+01 0.192E+02 0.576E+01   0.564E+00 -.183E+02 -.536E+01   -.942E+00 0.592E+00 0.279E+00   0.184E-02 0.294E-02 0.123E-02
   0.240E+02 -.484E+01 -.541E+01   -.240E+02 0.478E+01 0.538E+01   0.966E-01 -.126E+00 0.605E-01   0.266E-02 0.616E-02 0.233E-02
   0.634E+01 -.236E+02 0.418E+01   -.630E+01 0.235E+02 -.412E+01   0.134E+00 -.698E-01 -.163E+00   -.422E-04 -.520E-02 -.688E-03
   0.234E+01 0.226E+02 0.181E+02   -.246E+01 -.224E+02 -.179E+02   -.155E+00 0.171E+00 0.173E+00   -.754E-04 0.364E-02 0.428E-03
   0.196E+01 -.654E+00 0.145E+00   -.185E+01 0.539E+00 -.131E+00   0.112E+00 -.416E-01 0.181E-01   0.658E-02 -.131E-02 -.669E-03
   -.179E+02 -.801E+00 -.556E+01   0.170E+02 0.137E+01 0.514E+01   -.617E+00 0.808E+00 -.278E+00   -.269E-02 -.248E-02 0.910E-02
   -.274E+01 0.320E+01 0.145E+00   0.297E+01 -.344E+01 -.148E+00   0.140E+00 -.207E+00 -.152E-02   -.339E-02 -.452E-02 -.822E-04
   -.214E+02 -.234E+01 -.176E+02   0.211E+02 0.242E+01 0.174E+02   -.153E+00 0.426E-01 -.156E+00   0.719E-02 -.571E-02 -.265E-02
   -.111E+02 -.153E+02 0.294E+03   0.104E+02 0.158E+02 -.291E+03   -.147E+01 0.310E+00 0.148E+01   -.183E-02 0.495E-02 0.169E-03
   0.204E+02 0.487E+02 0.307E+02   -.204E+02 -.486E+02 -.312E+02   0.382E-01 0.143E-01 -.357E+00   -.131E-02 -.213E-02 0.311E-02
   0.290E+02 -.460E+02 0.455E+02   -.290E+02 0.460E+02 -.458E+02   -.473E-01 0.992E-01 -.125E+00   0.563E-05 -.757E-03 0.163E-02
   0.109E+03 0.519E+00 0.406E+02   -.106E+03 -.286E+00 -.396E+02   0.244E+01 0.223E+00 0.944E-01   0.586E-03 -.235E-02 0.336E-02
   -.654E+00 0.251E+02 0.101E+02   0.649E+00 -.251E+02 -.101E+02   0.120E+00 0.465E-01 -.133E+00   0.422E-03 0.101E-02 0.105E-02
   -.528E+01 -.247E+02 0.177E+02   0.528E+01 0.246E+02 -.176E+02   0.427E-01 -.119E+00 -.297E-02   0.149E-02 -.970E-04 -.286E-02
   -.822E+02 0.182E+01 0.147E+03   0.841E+02 -.167E+01 -.148E+03   0.166E+01 0.782E-01 -.124E+01   -.493E-02 -.511E-02 -.272E-02
   -.215E+02 0.204E+02 0.319E+02   0.217E+02 -.206E+02 -.318E+02   0.260E+00 -.183E+00 0.721E-01   0.957E-03 0.167E-02 0.116E-03
   -.296E+02 -.396E+02 0.628E+02   0.297E+02 0.398E+02 -.625E+02   0.139E+00 0.101E+00 0.397E+00   -.214E-02 -.242E-02 0.528E-03
   0.950E+01 0.894E+01 -.135E+03   -.983E+01 -.804E+01 0.139E+03   0.291E+00 -.789E+00 -.361E+01   -.139E-03 -.510E-02 -.332E-02
   0.118E+01 0.921E+02 0.769E+02   -.129E+01 -.101E+03 -.840E+02   0.938E-01 0.788E+01 0.619E+01   0.103E-02 0.291E-02 0.365E-02
   0.907E+01 -.373E+02 0.678E+02   -.904E+01 0.350E+02 -.760E+02   -.275E-01 0.208E+01 0.722E+01   0.640E-03 -.711E-02 -.254E-02
   0.507E+02 -.402E+01 0.632E+02   -.518E+02 0.399E+01 -.707E+02   0.102E+01 0.253E-01 0.658E+01   0.141E-03 0.299E-02 0.208E-02
   0.115E+02 0.182E+02 0.860E+02   -.113E+02 -.188E+02 -.932E+02   -.223E+00 0.524E+00 0.627E+01   0.259E-02 0.154E-02 0.991E-03
   0.791E+01 -.995E+01 0.883E+02   -.702E+01 0.976E+01 -.956E+02   -.781E+00 0.171E+00 0.642E+01   0.410E-02 -.131E-02 0.854E-03
   -.314E+02 0.463E+01 0.729E+02   0.315E+02 -.469E+01 -.799E+02   -.182E-01 0.503E-01 0.606E+01   0.126E-02 0.637E-03 0.288E-02
   -.109E+02 0.141E+02 0.941E+02   0.109E+02 -.148E+02 -.101E+03   -.169E-01 0.569E+00 0.644E+01   0.600E-03 0.412E-02 -.111E-02
   -.149E+02 -.120E+02 0.926E+02   0.145E+02 0.119E+02 -.100E+03   0.404E+00 0.124E+00 0.664E+01   0.416E-04 -.187E-02 -.106E-02
   0.182E+03 0.792E+02 -.658E+01   -.222E+03 -.116E+03 0.186E+01   0.352E+02 0.318E+02 0.411E+01   -.363E-02 0.162E-02 -.479E-02
   -.262E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.665E+00 0.165E+02 -.110E+02   -.281E-02 0.283E-02 0.257E-02
   -.128E+01 0.541E+02 -.745E+02   0.145E+01 -.638E+02 0.796E+02   -.139E+00 0.849E+01 -.443E+01   -.153E-02 -.630E-04 0.156E-02
   0.632E+02 -.304E+02 -.121E+03   -.657E+02 0.297E+02 0.129E+03   0.218E+01 0.612E+00 -.685E+01   -.581E-03 -.427E-02 -.319E-02
   0.840E+02 0.379E+02 -.122E+03   -.871E+02 -.374E+02 0.129E+03   0.272E+01 -.481E+00 -.623E+01   -.982E-03 0.186E-02 0.537E-03
   0.186E+02 0.813E+01 -.100E+03   -.193E+02 -.892E+01 0.108E+03   0.639E+00 0.699E+00 -.643E+01   0.113E-03 -.963E-03 -.223E-02
   -.337E+02 -.233E+02 -.108E+03   0.325E+02 0.239E+02 0.115E+03   0.101E+01 -.487E+00 -.671E+01   -.244E-04 0.244E-02 0.106E-02
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.927E+00 0.608E+00 -.599E+01   -.310E-03 -.681E-04 -.726E-03
   -.155E+02 0.356E+01 -.106E+03   0.156E+02 -.426E+01 0.114E+03   -.116E+00 0.610E+00 -.677E+01   0.229E-02 -.188E-03 -.588E-03
   -.967E+01 -.959E+01 0.137E+03   0.877E+01 0.990E+01 -.141E+03   0.783E+00 -.266E+00 0.384E+01   -.545E-03 -.189E-02 -.408E-02
   -.603E+01 0.316E+02 -.710E+02   0.628E+01 -.317E+02 0.778E+02   -.209E+00 0.285E-01 -.592E+01   -.184E-02 0.145E-03 0.247E-03
   0.476E+01 -.492E+02 -.624E+02   -.482E+01 0.502E+02 0.698E+02   0.564E-01 -.926E+00 -.646E+01   0.372E-03 -.322E-02 -.406E-03
   0.352E+02 -.917E+01 -.673E+02   -.325E+02 0.916E+01 0.755E+02   -.232E+01 0.133E-01 -.718E+01   0.122E-02 0.452E-03 0.635E-03
   0.117E+02 0.156E+02 -.928E+02   -.115E+02 -.152E+02 0.100E+03   -.191E+00 -.386E+00 -.667E+01   -.116E-02 0.216E-03 -.108E-02
   0.112E+02 -.854E+01 -.889E+02   -.111E+02 0.768E+01 0.963E+02   -.519E-01 0.755E+00 -.650E+01   0.920E-03 -.293E-02 0.101E-02
   -.937E+02 -.114E+01 -.754E+02   0.103E+03 0.125E+01 0.824E+02   -.811E+01 -.956E-01 -.606E+01   0.742E-03 -.144E-02 -.265E-03
   -.162E+02 0.115E+02 -.956E+02   0.171E+02 -.116E+02 0.103E+03   -.762E+00 0.922E-01 -.659E+01   0.139E-02 -.789E-03 -.565E-03
   -.175E+02 -.109E+02 -.865E+02   0.181E+02 0.107E+02 0.937E+02   -.449E+00 0.232E+00 -.633E+01   0.113E-02 -.696E-03 -.104E-02
   -.831E+02 -.183E+03 0.231E+01   0.120E+03 0.223E+03 0.256E+01   -.321E+02 -.350E+02 -.421E+01   -.244E-02 0.354E-02 -.420E-02
   0.227E+02 0.345E+02 0.108E+03   -.231E+02 -.334E+02 -.116E+03   0.375E+00 -.984E+00 0.671E+01   0.930E-03 0.432E-02 -.412E-03
   0.295E+02 -.638E+02 0.121E+03   -.288E+02 0.663E+02 -.129E+03   -.665E+00 -.220E+01 0.685E+01   -.242E-03 -.753E-03 0.287E-03
   -.506E+02 0.170E+01 0.733E+02   0.601E+02 -.192E+01 -.783E+02   -.826E+01 0.193E+00 0.435E+01   0.849E-04 0.111E-02 -.809E-03
   -.446E+01 0.143E+02 0.106E+03   0.529E+01 -.144E+02 -.114E+03   -.721E+00 0.531E-01 0.677E+01   0.206E-03 0.590E-02 -.117E-02
   -.930E+01 -.184E+02 0.101E+03   0.102E+02 0.191E+02 -.109E+03   -.823E+00 -.611E+00 0.651E+01   0.279E-02 -.106E-02 0.140E-02
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.714E+00 0.110E+02   -.149E-02 0.767E-03 0.532E-03
   -.291E+02 0.187E+02 0.103E+03   0.300E+02 -.177E+02 -.110E+03   -.709E+00 -.885E+00 0.606E+01   0.115E-02 0.121E-02 -.123E-02
   -.386E+02 -.847E+02 0.120E+03   0.381E+02 0.879E+02 -.127E+03   0.389E+00 -.281E+01 0.611E+01   -.404E-02 0.593E-03 -.339E-03
   0.200E+01 -.476E+02 0.171E+03   -.115E+01 0.492E+02 -.181E+03   -.739E+00 -.140E+01 0.841E+01   -.151E-02 -.594E-02 0.240E-02
   -.140E+02 0.338E+02 0.162E+03   0.159E+02 -.335E+02 -.170E+03   -.160E+01 -.284E+00 0.664E+01   -.566E-02 0.167E-02 -.971E-03
   0.119E+02 0.860E-01 0.104E+03   -.121E+02 0.328E+00 -.110E+03   0.149E+00 -.356E+00 0.540E+01   -.134E-02 -.108E-02 0.324E-02
   0.334E+02 -.219E+02 0.125E+03   -.357E+02 0.220E+02 -.133E+03   0.197E+01 -.443E-01 0.706E+01   0.168E-02 -.179E-03 0.167E-03
   0.374E+02 0.149E+02 0.106E+03   -.399E+02 -.143E+02 -.113E+03   0.215E+01 -.502E+00 0.567E+01   0.679E-03 -.147E-02 0.774E-03
   -.114E+01 0.262E+01 0.102E+03   0.929E+00 -.271E+01 -.109E+03   0.186E+00 0.816E-01 0.603E+01   0.121E-02 -.314E-02 -.187E-02
   -.176E+02 -.316E+02 0.157E+03   0.168E+02 0.327E+02 -.166E+03   0.723E+00 -.982E+00 0.760E+01   -.832E-03 -.436E-03 0.240E-04
   -.560E+00 0.310E+02 0.128E+03   -.130E+01 -.316E+02 -.134E+03   0.163E+01 0.583E+00 0.555E+01   0.214E-02 0.181E-02 0.852E-04
   -.846E+01 0.861E+00 0.113E+03   0.837E+01 -.857E+00 -.121E+03   0.819E-01 -.165E-02 0.674E+01   -.253E-03 -.564E-03 0.708E-03
   -.198E+02 -.784E+01 -.133E+03   0.213E+02 0.836E+01 0.148E+03   -.127E+01 -.455E+00 -.128E+02   -.225E-02 0.427E-03 0.400E-02
   0.621E+01 0.645E+01 -.741E+02   -.611E+01 -.586E+01 0.790E+02   -.962E-01 -.507E+00 -.424E+01   0.145E-03 0.779E-03 -.165E-02
   0.119E+02 0.499E+01 -.886E+02   -.120E+02 -.622E+01 0.948E+02   0.402E-01 0.107E+01 -.544E+01   0.198E-02 -.574E-02 -.300E-03
   0.220E+02 -.679E+01 -.917E+02   -.229E+02 0.702E+01 0.998E+02   0.774E+00 -.196E+00 -.709E+01   -.762E-04 0.163E-02 -.280E-02
   -.473E+01 0.758E+01 -.914E+02   0.519E+01 -.738E+01 0.981E+02   -.406E+00 -.169E+00 -.583E+01   0.439E-02 0.280E-03 -.388E-02
   -.474E+01 -.248E+01 -.993E+02   0.508E+01 0.232E+01 0.107E+03   -.295E+00 0.138E+00 -.652E+01   0.270E-02 -.545E-03 -.753E-03
   0.180E+01 -.147E+02 -.641E+02   -.204E+01 0.161E+02 0.689E+02   0.214E+00 -.122E+01 -.420E+01   0.201E-03 0.470E-03 -.232E-02
   -.479E+01 0.104E+02 -.103E+03   0.479E+01 -.109E+02 0.110E+03   -.146E-02 0.405E+00 -.659E+01   -.740E-03 0.107E-03 0.147E-02
   -.643E+01 -.154E+02 -.116E+03   0.627E+01 0.169E+02 0.125E+03   0.130E+00 -.126E+01 -.783E+01   0.533E-03 -.169E-02 0.210E-03
   0.472E+02 -.309E+01 -.170E+03   -.489E+02 0.230E+01 0.180E+03   0.147E+01 0.689E+00 -.835E+01   -.897E-03 0.426E-03 -.157E-02
   0.298E+02 0.167E+02 -.158E+03   -.308E+02 -.158E+02 0.166E+03   0.867E+00 -.782E+00 -.762E+01   -.138E-02 0.312E-02 -.172E-02
   0.230E+02 -.325E+02 -.123E+03   -.233E+02 0.348E+02 0.131E+03   0.229E+00 -.195E+01 -.693E+01   0.173E-03 0.126E-02 -.695E-03
   0.736E+00 -.126E+02 -.103E+03   -.124E+01 0.128E+02 0.109E+03   0.445E+00 -.207E+00 -.531E+01   0.198E-02 0.774E-03 0.589E-03
   -.158E+01 0.876E+01 -.113E+03   0.166E+01 -.870E+01 0.120E+03   -.687E-01 -.525E-01 -.670E+01   0.573E-03 0.577E-03 -.324E-02
   -.586E+00 0.532E+00 -.103E+03   0.443E+00 -.304E+00 0.110E+03   0.126E+00 -.204E+00 -.611E+01   -.492E-03 0.298E-02 -.106E-02
   -.325E+02 0.132E+02 -.162E+03   0.321E+02 -.150E+02 0.170E+03   0.353E+00 0.155E+01 -.667E+01   -.231E-02 0.236E-02 -.196E-03
   -.316E+02 -.497E+00 -.128E+03   0.323E+02 0.239E+01 0.135E+03   -.615E+00 -.165E+01 -.558E+01   0.961E-03 0.201E-02 -.419E-03
   -.130E+02 -.361E+02 -.106E+03   0.123E+02 0.385E+02 0.112E+03   0.612E+00 -.209E+01 -.566E+01   0.323E-02 0.110E-02 -.858E-03
   0.733E+01 0.200E+02 0.134E+03   -.785E+01 -.215E+02 -.149E+03   0.458E+00 0.133E+01 0.128E+02   0.116E-02 -.269E-02 0.399E-03
   0.171E+02 -.272E+01 0.650E+02   -.188E+02 0.304E+01 -.699E+02   0.149E+01 -.282E+00 0.429E+01   -.158E-02 0.253E-02 0.984E-04
   0.591E+01 -.205E+02 0.920E+02   -.604E+01 0.214E+02 -.100E+03   0.106E+00 -.729E+00 0.707E+01   0.356E-03 -.318E-02 0.288E-02
   -.540E+01 -.115E+02 0.884E+02   0.665E+01 0.115E+02 -.946E+02   -.109E+01 0.297E-01 0.538E+01   -.284E-02 -.363E-02 0.398E-02
   0.191E+02 0.715E+01 0.116E+03   -.209E+02 -.701E+01 -.125E+03   0.160E+01 -.115E+00 0.774E+01   -.153E-02 0.130E-02 0.499E-03
   0.934E+00 0.545E+01 0.992E+02   -.618E+00 -.584E+01 -.107E+03   -.276E+00 0.344E+00 0.653E+01   0.334E-02 -.307E-02 0.214E-02
   -.544E+01 -.600E+01 0.733E+02   0.476E+01 0.587E+01 -.781E+02   0.584E+00 0.124E+00 0.418E+01   0.120E-02 -.548E-02 0.161E-02
   -.805E+01 0.576E+01 0.103E+03   0.820E+01 -.583E+01 -.111E+03   -.132E+00 0.624E-01 0.660E+01   0.175E-02 -.191E-02 -.736E-03
   -.897E+01 0.476E+01 0.909E+02   0.892E+01 -.520E+01 -.975E+02   0.505E-01 0.390E+00 0.578E+01   0.130E-03 0.101E-02 -.322E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.276E+02 -.488E+00   0.218E-12 0.119E-12 -.711E-13   -.108E+02 0.110E+02 0.741E-01   0.117E-02 0.625E-02 -.261E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02276      5.49238      2.37742         0.001940      0.001652     -0.002621
      0.01313      9.19721      2.42643         0.001883      0.000481     -0.005558
      4.03666      1.89534      2.34676         0.005629      0.002498      0.001952
      3.79135      5.65536      2.39351        -0.003346     -0.004169     -0.001904
      3.79963      9.43264      2.38984        -0.002013      0.000513      0.000924
      7.73405      1.89222      2.39615         0.003270     -0.003508      0.000688
      7.58526      5.64913      2.39138        -0.000750     -0.002595     -0.000836
      7.57834      9.44520      2.38644        -0.001402      0.002879     -0.000953
     11.27850      0.04100      9.31506        -0.000039      0.000360     -0.004114
     11.29899      3.59759      0.06785        -0.000396     -0.000102      0.001512
     -0.01421      7.46406     -0.01343         0.004177     -0.002940     -0.001903
      3.77744     -0.00117     -0.00730        -0.002292      0.000436     -0.003400
      3.76920      3.77600      9.56080         0.003606      0.001369     -0.008031
      3.78441      7.55046      0.00394        -0.003213     -0.000774     -0.004427
      7.53271      0.00603      0.00145         0.006922     -0.007939     -0.009297
      7.56232      3.77146     -0.00981        -0.003167     -0.001268     -0.006100
      7.55084      7.55056      0.01081         0.001542      0.004109      0.003315
      1.95943     11.26628      7.17715        -0.000619     -0.001798      0.004166
      1.83510      3.87794      7.25360         0.005199     -0.000542     -0.000846
      1.89831      7.56428      7.21013        -0.002573      0.001349     -0.000803
      5.66079      0.00939      7.14202         0.000168      0.001675     -0.000242
      5.64918      3.80028      7.19048        -0.000843      0.004100      0.005705
      5.67643      7.55438      7.17972        -0.003042     -0.003583      0.000467
      9.34597      0.06350      7.10264         0.003214      0.001693     -0.001489
      9.43874      3.78063      7.17777         0.000959      0.003892      0.001413
      9.42826      7.56962      7.16619        -0.001969      0.007932     -0.000044
      1.86927      1.94544      5.03876         0.004421      0.003666     -0.001963
      1.90733      5.69132      4.77589         0.000341     -0.001000      0.003832
      1.90700      9.44657      4.78374         0.002049      0.001747      0.000955
      5.77547      1.91920      4.79122         0.007876      0.000840      0.002925
      5.68391      5.67384      4.76893        -0.004163      0.000997      0.006235
      5.67820      9.43711      4.77258        -0.003117      0.003372      0.001592
      9.63691      1.92693      4.70510        -0.003981      0.000039      0.004642
      9.46859      5.66216      4.78634         0.004156      0.002942     -0.002008
      9.45465      9.45858      4.79848         0.000929     -0.002638      0.001870
     11.28926      1.79772      0.10324        -0.000486     -0.004664      0.003383
     -0.00904      5.70714      0.35848        -0.001694      0.001451     -0.003970
     -0.00852      9.65438      0.64331        -0.003160      0.003803      0.005360
      3.79235      1.88857      0.36718        -0.000031     -0.002868      0.000274
      3.78766      5.67289      0.41697        -0.002403      0.002975      0.001495
      3.82143      9.44204      0.41709        -0.004172      0.000218      0.000801
      7.59856      1.89022      0.40437         0.000757     -0.002815      0.000395
      7.56424      5.67332      0.41116         0.001589     -0.000401      0.003448
      7.52949      9.44242      0.41123         0.001323     -0.002667      0.001834
      0.51405      0.53723      2.30486         0.006923      0.001208      0.006855
      0.06454      3.78489      1.90374         0.002748     -0.001225      0.003172
      0.01552      7.49590      2.00094         0.000231     -0.004164     -0.001658
      3.74633      0.02169      1.96496         0.001303      0.002288      0.003329
      3.73413      3.75929      1.97645         0.000943     -0.003015      0.000600
      3.76367      7.55884      1.98852         0.000583     -0.000843      0.002195
      7.56593      0.00322      1.96301         0.001647     -0.000959     -0.000806
      7.58251      3.77984      1.97928         0.002098     -0.001197      0.003108
      7.58097      7.56027      1.98862        -0.001965     -0.002732      0.002341
      0.11522      1.93450      4.66051         0.000132      0.003848      0.002881
      0.02228      5.62650      4.37416        -0.001908      0.000608      0.001717
      0.02018      9.43246      4.40997         0.001279      0.001748      0.001451
      3.56556      1.91453      4.12348         0.004215     -0.000089     -0.004416
      3.79053      5.69726      4.36727        -0.000748      0.002097     -0.001826
      3.78799      9.40524      4.36052        -0.003029      0.001089     -0.001690
      7.52771      1.91702      4.42455        -0.007307      0.001794      0.001277
      7.55919      5.65997      4.36742         0.001486      0.001529      0.000093
      7.55813      9.44022      4.36110         0.000889     -0.000134      0.000661
      1.36098      1.37891      2.45229        -0.002265     -0.006613      0.004749
      1.90833      5.66056      2.81457         0.002305     -0.002343     -0.001091
      1.88651      9.48569      2.81149         0.000124     -0.001205      0.001388
      5.73764      1.89189      2.78135        -0.006112     -0.001206      0.000529
      5.67230      5.65319      2.79012         0.000072     -0.004156      0.000628
      5.67169      9.46576      2.78973         0.000309     -0.000845      0.000045
      9.44224      1.84316      2.87120         0.001928     -0.001359     -0.000005
      9.45375      5.64471      2.79911        -0.002482     -0.001774      0.002849
      9.47167      9.50359      2.80019        -0.003093     -0.001293      0.001166
      1.95116     -0.00607      5.22884        -0.001096     -0.002246     -0.004107
      1.95426      3.83187      5.26620         0.002654      0.001383      0.000282
      1.89427      7.55876      5.21229         0.000050      0.004585     -0.004972
      5.60705      0.01788      5.16998        -0.000026      0.002403     -0.001485
      5.60264      3.78494      5.18210         0.000200     -0.002745     -0.002971
      5.67380      7.55619      5.19226         0.000288      0.000505      0.001130
      9.44125      0.02401      5.16558         0.000490     -0.001363     -0.004993
      9.43936      3.78908      5.19415        -0.002110      0.002577      0.000990
      9.45289      7.55607      5.18323         0.000154      0.001623     -0.000929
      1.95212      1.90263      6.86777         0.000144      0.000174      0.000076
      1.88210      5.70845      6.81239        -0.002230     -0.000780      0.000321
      1.92328      9.42672      6.78137        -0.003035      0.001987     -0.003816
      5.64593      1.90532      6.74520         0.000467     -0.000495     -0.002685
      5.68568      5.67184      6.75837        -0.002943      0.006146      0.000882
      5.68275      9.44090      6.74945        -0.000819     -0.002994      0.002704
      9.43132      1.90273      6.79738         0.000064      0.005367      0.002013
      9.44162      5.68284      6.76239         0.000853     -0.002006     -0.001620
      9.40302      9.44354      6.73961        -0.001948     -0.001381     -0.002028
      1.90988     -0.04207      9.12825         0.004070     -0.000736     -0.001265
      1.88079      3.79137      9.19063         0.001429     -0.002703     -0.000703
      1.88848      7.62339      9.18549        -0.000590     -0.002821      0.000547
      5.66703      0.01775      9.14307         0.001175     -0.003400      0.000769
      5.66895      3.77919      9.17350         0.001594     -0.000332      0.003579
      5.67100      7.55857      9.16448        -0.002159     -0.003008      0.001004
      9.39341     11.27687      9.09089        -0.002627     -0.003836     -0.001438
      9.43546      3.79444      9.16172        -0.000153     -0.000328     -0.002179
      9.44230      7.62631      9.17436        -0.003491     -0.001275      0.002059
      0.00133     11.27217      7.48818         0.000979      0.002263     -0.000013
      0.00053      3.79716      7.55724        -0.003381     -0.000845     -0.002383
      0.00089      7.57962      7.61185        -0.003698      0.001901     -0.002038
      3.79894     11.30097      7.57441        -0.001477      0.001970     -0.003512
      3.78251      3.82356      7.61705        -0.000822     -0.000588     -0.001098
      3.78625      7.54342      7.60622         0.001295      0.003712     -0.001050
      7.51712      0.02272      7.54297         0.000792      0.003811     -0.001927
      7.54188      3.78443      7.59464         0.004552      0.002741      0.000154
      7.55586      7.54258      7.59880        -0.002029     -0.001037      0.002489
 -----------------------------------------------------------------------------------
    total drift:                               -0.006029     -0.078049     -0.126147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28454916 eV

  energy  without entropy=    -1176.28454916  energy(sigma->0) =    -1176.28454916
 
 d Force = 0.4754131E-04[ 0.331E-04, 0.619E-04]  d Energy = 0.4460545E-04 0.294E-05
 d Force = 0.1654159E+00[ 0.165E+00, 0.166E+00]  d Ewald  = 0.1654162E+00-0.331E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.8778: real time    2.9080


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0546: real time    0.0755
    FEWALD:  cpu time    0.0253: real time    0.0278

 real space projection operators:
  total allocation   :      26261.22 KBytes
  max/ min on nodes  :       2201.30       2178.94

    ORTHCH:  cpu time    0.3358: real time    0.3553
     LOOP+:  cpu time  366.3943: real time  373.7337


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3279: real time    0.3411
    SETDIJ:  cpu time    2.4413: real time    2.4699
     EDDAV:  cpu time   57.7183: real time   58.1680
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.1210: real time    0.1210
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6122: real time   61.1036

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1023918E-02  (-0.4092169E-02)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9823024 magnetization       0.0001179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.74855726
  -Hartree energ DENC   =    -26076.34112101
  -exchange      EXHF   =      2658.00956402
  -V(xc)+E(xc)   XCENC  =      3214.40559684
  PAW double counting   =    104461.61437654  -103501.23911826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80138932
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28352556 eV

  energy without entropy =    -1176.28352556  energy(sigma->0) =    -1176.28352556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3195
    SETDIJ:  cpu time    2.4541: real time    2.4765
     EDDAV:  cpu time   58.7131: real time   59.0849
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1212
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6082: real time   62.0044

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.9281897E-03  (-0.5265182E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9821337 magnetization       0.0001133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.74855726
  -Hartree energ DENC   =    -26076.34279751
  -exchange      EXHF   =      2658.00924638
  -V(xc)+E(xc)   XCENC  =      3214.40576001
  PAW double counting   =    104461.83540161  -103501.45915930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.80147057
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28445375 eV

  energy without entropy =    -1176.28445375  energy(sigma->0) =    -1176.28445375
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3246
    SETDIJ:  cpu time    2.4507: real time    2.4717
     EDDAV:  cpu time   57.4292: real time   58.0319
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1211: real time    0.1219
    MIXING:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.3253: real time   60.9528

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.7856404E-04  (-0.5284255E-04)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820224 magnetization       0.0001116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.74855726
  -Hartree energ DENC   =    -26076.33327718
  -exchange      EXHF   =      2658.01013282
  -V(xc)+E(xc)   XCENC  =      3214.40600973
  PAW double counting   =    104461.98417534  -103501.60735367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81278498
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28453232 eV

  energy without entropy =    -1176.28453232  energy(sigma->0) =    -1176.28453232
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3477: real time    0.3525
    SETDIJ:  cpu time    2.4302: real time    2.4530
     EDDAV:  cpu time   57.4654: real time   58.0065
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2441: real time   60.8127

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2077635E-05  (-0.2453220E-05)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820224 magnetization       0.0001116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.74855726
  -Hartree energ DENC   =    -26076.32905885
  -exchange      EXHF   =      2658.01017200
  -V(xc)+E(xc)   XCENC  =      3214.40615333
  PAW double counting   =    104462.07266747  -103501.69437978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81865004
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28453024 eV

  energy without entropy =    -1176.28453024  energy(sigma->0) =    -1176.28453024
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0918       2 -72.0740       3 -72.0759       4 -72.4832       5 -72.5168
       6 -72.0989       7 -72.4343       8 -72.4826       9 -72.0310      10 -72.0426
      11 -72.4196      12 -72.4926      13 -72.4285      14 -72.4989      15 -72.4551
      16 -72.4045      17 -72.4534      18 -72.4647      19 -72.3559      20 -72.4711
      21 -72.4683      22 -72.4649      23 -72.5182      24 -72.3629      25 -72.3765
      26 -72.4679      27 -72.0188      28 -72.4545      29 -72.4965      30 -72.4099
      31 -72.4535      32 -72.4992      33 -72.0489      34 -72.4047      35 -72.4312
      36 -63.8569      37 -64.1010      38 -64.1392      39 -64.1394      40 -64.1650
      41 -64.1776      42 -64.0799      43 -64.1060      44 -64.1100      45 -68.9164
      46 -63.8940      47 -64.6612      48 -64.1991      49 -64.1475      50 -64.1780
      51 -64.1355      52 -64.0952      53 -64.1186      54 -63.8680      55 -64.0841
      56 -64.1428      57 -64.1361      58 -64.1177      59 -64.1832      60 -64.1208
      61 -64.1050      62 -64.1674      63 -68.9161      64 -64.1368      65 -64.1943
      66 -64.6759      67 -64.1233      68 -64.1795      69 -63.8962      70 -64.0946
      71 -64.1524      72 -64.2003      73 -64.1415      74 -64.1416      75 -64.1707
      76 -64.1462      77 -64.1552      78 -64.1196      79 -64.0289      80 -64.0758
      81 -64.4210      82 -64.2449      83 -64.3182      84 -64.1977      85 -64.1636
      86 -64.1869      87 -63.9744      88 -64.0598      89 -64.0971      90 -64.1958
      91 -64.1089      92 -64.1753      93 -64.1239      94 -64.0825      95 -64.1501
      96 -64.1517      97 -64.0229      98 -64.1411      99 -64.4273     100 -63.9838
     101 -64.1970     102 -64.3182     103 -64.0896     104 -64.1832     105 -64.2479
     106 -64.0588     107 -64.1681
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7407     alpha+bet :-12.3988

 Fermi energy:         2.3968333457

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4901      1.00000
      2     -58.4800      1.00000
      3     -58.4667      1.00000
      4     -58.4657      1.00000
      5     -58.4609      1.00000
      6     -58.4567      1.00000
      7     -58.4453      1.00000
      8     -58.4447      1.00000
      9     -58.4434      1.00000
     10     -58.4383      1.00000
     11     -58.4354      1.00000
     12     -58.4316      1.00000
     13     -58.4296      1.00000
     14     -58.4147      1.00000
     15     -58.4139      1.00000
     16     -58.4125      1.00000
     17     -58.4101      1.00000
     18     -58.3990      1.00000
     19     -58.3941      1.00000
     20     -58.3936      1.00000
     21     -58.3926      1.00000
     22     -58.3901      1.00000
     23     -58.3643      1.00000
     24     -58.3640      1.00000
     25     -58.3392      1.00000
     26     -58.3328      1.00000
     27     -58.3292      1.00000
     28     -58.1255      1.00000
     29     -58.1244      1.00000
     30     -58.0974      1.00000
     31     -58.0919      1.00000
     32     -58.0683      1.00000
     33     -58.0585      1.00000
     34     -58.0331      1.00000
     35     -58.0247      1.00000
     36     -33.3130      1.00000
     37     -33.2904      1.00000
     38     -33.2788      1.00000
     39     -33.2608      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2338      1.00000
     43     -33.2294      1.00000
     44     -33.2100      1.00000
     45     -33.2086      1.00000
     46     -33.2053      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1916      1.00000
     50     -33.1842      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1598      1.00000
     54     -33.1497      1.00000
     55     -33.1400      1.00000
     56     -33.1325      1.00000
     57     -33.1224      1.00000
     58     -33.1180      1.00000
     59     -33.1164      1.00000
     60     -33.1132      1.00000
     61     -33.1086      1.00000
     62     -33.0988      1.00000
     63     -33.0920      1.00000
     64     -33.0909      1.00000
     65     -33.0861      1.00000
     66     -33.0831      1.00000
     67     -33.0724      1.00000
     68     -33.0697      1.00000
     69     -33.0696      1.00000
     70     -33.0648      1.00000
     71     -33.0640      1.00000
     72     -33.0525      1.00000
     73     -33.0510      1.00000
     74     -33.0490      1.00000
     75     -33.0454      1.00000
     76     -33.0392      1.00000
     77     -33.0373      1.00000
     78     -33.0334      1.00000
     79     -33.0296      1.00000
     80     -33.0272      1.00000
     81     -33.0228      1.00000
     82     -33.0227      1.00000
     83     -33.0146      1.00000
     84     -33.0110      1.00000
     85     -33.0072      1.00000
     86     -32.9994      1.00000
     87     -32.9974      1.00000
     88     -32.9923      1.00000
     89     -32.9913      1.00000
     90     -32.9872      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9664      1.00000
     94     -32.9594      1.00000
     95     -32.9573      1.00000
     96     -32.9483      1.00000
     97     -32.9477      1.00000
     98     -32.9433      1.00000
     99     -32.9419      1.00000
    100     -32.9358      1.00000
    101     -32.9305      1.00000
    102     -32.9232      1.00000
    103     -32.9181      1.00000
    104     -32.9153      1.00000
    105     -32.9131      1.00000
    106     -32.9047      1.00000
    107     -32.9033      1.00000
    108     -32.9004      1.00000
    109     -32.8886      1.00000
    110     -32.8866      1.00000
    111     -32.8841      1.00000
    112     -32.8808      1.00000
    113     -32.8779      1.00000
    114     -32.8691      1.00000
    115     -32.8641      1.00000
    116     -32.8582      1.00000
    117     -32.8561      1.00000
    118     -32.8493      1.00000
    119     -32.8442      1.00000
    120     -32.8185      1.00000
    121     -32.7905      1.00000
    122     -32.7710      1.00000
    123     -32.7690      1.00000
    124     -32.7641      1.00000
    125     -32.7161      1.00000
    126     -32.7130      1.00000
    127     -32.7001      1.00000
    128     -32.6943      1.00000
    129     -32.6923      1.00000
    130     -32.6830      1.00000
    131     -32.6780      1.00000
    132     -32.6747      1.00000
    133     -32.6715      1.00000
    134     -32.6618      1.00000
    135     -32.6372      1.00000
    136     -32.6293      1.00000
    137     -32.6143      1.00000
    138     -32.5992      1.00000
    139     -32.5711      1.00000
    140     -32.5621      1.00000
    141     -26.5836      1.00000
    142     -17.1675      1.00000
    143     -16.8089      1.00000
    144     -16.7987      1.00000
    145     -16.7680      1.00000
    146     -16.7017      1.00000
    147     -16.5829      1.00000
    148     -16.5725      1.00000
    149     -16.5224      1.00000
    150     -16.5001      1.00000
    151     -16.4675      1.00000
    152     -16.4277      1.00000
    153     -16.2788      1.00000
    154     -16.2362      1.00000
    155     -16.2200      1.00000
    156     -16.1219      1.00000
    157     -16.0983      1.00000
    158     -16.0511      1.00000
    159     -15.9786      1.00000
    160     -15.9693      1.00000
    161     -15.9609      1.00000
    162     -15.9528      1.00000
    163     -15.9514      1.00000
    164     -15.9454      1.00000
    165     -15.9088      1.00000
    166     -15.9070      1.00000
    167     -15.8975      1.00000
    168     -15.8826      1.00000
    169     -15.8725      1.00000
    170     -15.8650      1.00000
    171     -15.8552      1.00000
    172     -15.8468      1.00000
    173     -15.8408      1.00000
    174     -15.8300      1.00000
    175     -15.8106      1.00000
    176     -15.8068      1.00000
    177     -15.7807      1.00000
    178     -15.7514      1.00000
    179     -15.6972      1.00000
    180     -15.6670      1.00000
    181     -15.6595      1.00000
    182     -15.6479      1.00000
    183     -15.6395      1.00000
    184     -15.6322      1.00000
    185     -15.6283      1.00000
    186     -15.6058      1.00000
    187     -15.5779      1.00000
    188     -15.5609      1.00000
    189     -15.5549      1.00000
    190     -15.5430      1.00000
    191     -15.5307      1.00000
    192     -15.5267      1.00000
    193     -15.5156      1.00000
    194     -15.4983      1.00000
    195     -15.4834      1.00000
    196     -15.4760      1.00000
    197     -15.4654      1.00000
    198     -15.4587      1.00000
    199     -15.4467      1.00000
    200     -15.4380      1.00000
    201     -15.4287      1.00000
    202     -15.4106      1.00000
    203     -15.4005      1.00000
    204     -15.3718      1.00000
    205     -15.3467      1.00000
    206     -15.3330      1.00000
    207     -15.3026      1.00000
    208     -15.1685      1.00000
    209     -15.1042      1.00000
    210     -15.0729      1.00000
    211     -15.0442      1.00000
    212     -13.2818      1.00000
    213      -6.4693      1.00000
    214      -6.1008      1.00000
    215      -4.3086      1.00000
    216      -3.0489      1.00000
    217      -3.0156      1.00000
    218      -3.0138      1.00000
    219      -2.9833      1.00000
    220      -2.9778      1.00000
    221      -2.9671      1.00000
    222      -2.9654      1.00000
    223      -2.9554      1.00000
    224      -2.9228      1.00000
    225      -2.9038      1.00000
    226      -2.9013      1.00000
    227      -2.8875      1.00000
    228      -2.8482      1.00000
    229      -2.8462      1.00000
    230      -2.8411      1.00000
    231      -2.8017      1.00000
    232      -2.7698      1.00000
    233      -2.7473      1.00000
    234      -2.7314      1.00000
    235      -2.6408      1.00000
    236      -2.5126      1.00000
    237      -2.5019      1.00000
    238      -2.4303      1.00000
    239      -2.3734      1.00000
    240      -2.3698      1.00000
    241      -2.3246      1.00000
    242      -2.3186      1.00000
    243      -2.2630      1.00000
    244      -2.1699      1.00000
    245      -2.1478      1.00000
    246      -2.1342      1.00000
    247      -2.0915      1.00000
    248      -1.9844      1.00000
    249      -1.9795      1.00000
    250      -1.9777      1.00000
    251      -1.9325      1.00000
    252      -1.9293      1.00000
    253      -1.9203      1.00000
    254      -1.9116      1.00000
    255      -1.9067      1.00000
    256      -1.9020      1.00000
    257      -1.8873      1.00000
    258      -1.8815      1.00000
    259      -1.8652      1.00000
    260      -1.8573      1.00000
    261      -1.8310      1.00000
    262      -1.8115      1.00000
    263      -1.7817      1.00000
    264      -1.7777      1.00000
    265      -1.7612      1.00000
    266      -1.7429      1.00000
    267      -1.7181      1.00000
    268      -1.7108      1.00000
    269      -1.7015      1.00000
    270      -1.6632      1.00000
    271      -1.6514      1.00000
    272      -1.6405      1.00000
    273      -1.6399      1.00000
    274      -1.6081      1.00000
    275      -1.5951      1.00000
    276      -1.5753      1.00000
    277      -1.5633      1.00000
    278      -1.4594      1.00000
    279      -1.4377      1.00000
    280      -1.4228      1.00000
    281      -1.4128      1.00000
    282      -1.3613      1.00000
    283      -1.3540      1.00000
    284      -1.3188      1.00000
    285      -1.2961      1.00000
    286      -1.2916      1.00000
    287      -1.2610      1.00000
    288      -1.2549      1.00000
    289      -1.2305      1.00000
    290      -1.2230      1.00000
    291      -1.2169      1.00000
    292      -1.2111      1.00000
    293      -1.1826      1.00000
    294      -1.1740      1.00000
    295      -1.1556      1.00000
    296      -1.1471      1.00000
    297      -1.1290      1.00000
    298      -1.1245      1.00000
    299      -1.1091      1.00000
    300      -1.0996      1.00000
    301      -1.0824      1.00000
    302      -1.0787      1.00000
    303      -1.0634      1.00000
    304      -1.0553      1.00000
    305      -1.0377      1.00000
    306      -1.0223      1.00000
    307      -1.0181      1.00000
    308      -0.9945      1.00000
    309      -0.9735      1.00000
    310      -0.9550      1.00000
    311      -0.9522      1.00000
    312      -0.9489      1.00000
    313      -0.9485      1.00000
    314      -0.9127      1.00000
    315      -0.9068      1.00000
    316      -0.9003      1.00000
    317      -0.8397      1.00000
    318      -0.8179      1.00000
    319      -0.7971      1.00000
    320      -0.7555      1.00000
    321      -0.7125      1.00000
    322      -0.7096      1.00000
    323      -0.6318      1.00000
    324      -0.5969      1.00000
    325      -0.5450      1.00000
    326      -0.5329      1.00000
    327      -0.4903      1.00000
    328      -0.3424      1.00000
    329      -0.2881      1.00000
    330      -0.2350      1.00000
    331      -0.2192      1.00000
    332      -0.2045      1.00000
    333      -0.1668      1.00000
    334      -0.1357      1.00000
    335      -0.1247      1.00000
    336      -0.1027      1.00000
    337      -0.1007      1.00000
    338      -0.0850      1.00000
    339      -0.0677      1.00000
    340      -0.0471      1.00000
    341      -0.0393      1.00000
    342      -0.0340      1.00000
    343      -0.0259      1.00000
    344      -0.0155      1.00000
    345       0.0607      1.00000
    346       0.0721      1.00000
    347       0.1169      1.00000
    348       0.1401      1.00000
    349       0.1692      1.00000
    350       0.2882      1.00000
    351       0.3338      1.00000
    352       0.3555      1.00000
    353       0.3789      1.00000
    354       0.4024      1.00000
    355       0.4128      1.00000
    356       0.4479      1.00000
    357       0.4593      1.00000
    358       0.4874      1.00000
    359       0.4927      1.00000
    360       0.5387      1.00000
    361       0.5501      1.00000
    362       0.5606      1.00000
    363       0.5944      1.00000
    364       0.6278      1.00000
    365       0.6537      1.00000
    366       0.6635      1.00000
    367       0.6886      1.00000
    368       0.7165      1.00000
    369       0.7251      1.00000
    370       0.7492      1.00000
    371       0.7788      1.00000
    372       0.8003      1.00000
    373       0.8309      1.00000
    374       0.8413      1.00000
    375       0.9295      1.00000
    376       0.9346      1.00000
    377       0.9995      1.00000
    378       1.0338      1.00000
    379       1.0663      1.00000
    380       1.0768      1.00000
    381       1.0879      1.00000
    382       1.1354      1.00000
    383       1.1619      1.00000
    384       1.1836      1.00000
    385       1.1937      1.00000
    386       1.2213      1.00000
    387       1.2461      1.00000
    388       1.2648      1.00000
    389       1.2973      1.00000
    390       1.2981      1.00000
    391       1.3114      1.00000
    392       1.3248      1.00000
    393       1.3646      1.00000
    394       1.3690      1.00000
    395       1.3725      1.00000
    396       1.3909      1.00000
    397       1.3946      1.00000
    398       1.4001      1.00000
    399       1.4166      1.00000
    400       1.4244      1.00000
    401       1.4376      1.00000
    402       1.4439      1.00000
    403       1.4513      1.00000
    404       1.4864      1.00000
    405       1.5096      1.00000
    406       1.5462      1.00000
    407       1.5602      1.00000
    408       1.5916      1.00000
    409       1.6218      1.00000
    410       1.6455      1.00000
    411       1.6623      1.00000
    412       1.6806      1.00000
    413       1.7806      1.00000
    414       1.8623      1.00000
    415       1.9060      1.00000
    416       1.9405      1.00000
    417       1.9617      1.00000
    418       1.9765      1.00000
    419       1.9842      1.00000
    420       1.9905      1.00000
    421       2.0069      1.00000
    422       2.0264      1.00000
    423       2.0855      1.00000
    424       2.1327      1.00000
    425       2.1386      1.00000
    426       2.1573      1.00000
    427       5.0272      0.00000
    428       6.0198      0.00000
    429       6.3595      0.00000
    430       6.4566      0.00000
    431       6.7504      0.00000
    432       6.8925      0.00000
    433       6.9075      0.00000
    434       6.9259      0.00000
    435       6.9498      0.00000
    436       6.9593      0.00000
    437       6.9666      0.00000
    438       6.9769      0.00000
    439       6.9917      0.00000
    440       7.0579      0.00000
    441       7.0892      0.00000
    442       7.0939      0.00000
    443       7.1011      0.00000
    444       7.1121      0.00000
    445       7.1155      0.00000
    446       7.1332      0.00000
    447       7.1382      0.00000
    448       7.1541      0.00000
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    450       7.1756      0.00000
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    452       7.1977      0.00000
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    454       7.2270      0.00000
    455       7.2618      0.00000
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    458       7.2762      0.00000
    459       7.2898      0.00000
    460       7.3059      0.00000
    461       7.3250      0.00000
    462       7.3528      0.00000
    463       7.3603      0.00000
    464       7.3884      0.00000
    465       7.3985      0.00000
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    467       7.4323      0.00000
    468       7.4416      0.00000
    469       7.4669      0.00000
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    471       7.4873      0.00000
    472       7.5087      0.00000
    473       7.5116      0.00000
    474       7.5398      0.00000
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    477       7.5755      0.00000
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    494       7.9114      0.00000
    495       7.9170      0.00000
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    531       8.9503      0.00000
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    533       9.0099      0.00000
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    535       9.0555      0.00000
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    537       9.1544      0.00000
    538       9.1918      0.00000
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    541       9.2339      0.00000
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    544       9.3509      0.00000
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    556       9.9183      0.00000
    557       9.9381      0.00000
    558       9.9630      0.00000
    559       9.9831      0.00000
    560      10.0127      0.00000
    561      10.0642      0.00000
    562      10.0673      0.00000
    563      10.0944      0.00000
    564      10.1436      0.00000
    565      10.1605      0.00000
    566      10.1974      0.00000
    567      10.2138      0.00000
    568      10.2280      0.00000
 Fermi energy:         2.3968333457

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4901      1.00000
      2     -58.4800      1.00000
      3     -58.4669      1.00000
      4     -58.4657      1.00000
      5     -58.4607      1.00000
      6     -58.4567      1.00000
      7     -58.4454      1.00000
      8     -58.4447      1.00000
      9     -58.4433      1.00000
     10     -58.4383      1.00000
     11     -58.4353      1.00000
     12     -58.4316      1.00000
     13     -58.4296      1.00000
     14     -58.4147      1.00000
     15     -58.4139      1.00000
     16     -58.4125      1.00000
     17     -58.4101      1.00000
     18     -58.3995      1.00000
     19     -58.3941      1.00000
     20     -58.3934      1.00000
     21     -58.3926      1.00000
     22     -58.3900      1.00000
     23     -58.3643      1.00000
     24     -58.3640      1.00000
     25     -58.3391      1.00000
     26     -58.3328      1.00000
     27     -58.3292      1.00000
     28     -58.1263      1.00000
     29     -58.1236      1.00000
     30     -58.0988      1.00000
     31     -58.0905      1.00000
     32     -58.0695      1.00000
     33     -58.0573      1.00000
     34     -58.0308      1.00000
     35     -58.0270      1.00000
     36     -33.3130      1.00000
     37     -33.2904      1.00000
     38     -33.2788      1.00000
     39     -33.2608      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2338      1.00000
     43     -33.2294      1.00000
     44     -33.2100      1.00000
     45     -33.2086      1.00000
     46     -33.2053      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1916      1.00000
     50     -33.1842      1.00000
     51     -33.1705      1.00000
     52     -33.1641      1.00000
     53     -33.1597      1.00000
     54     -33.1497      1.00000
     55     -33.1400      1.00000
     56     -33.1325      1.00000
     57     -33.1224      1.00000
     58     -33.1180      1.00000
     59     -33.1164      1.00000
     60     -33.1132      1.00000
     61     -33.1086      1.00000
     62     -33.0988      1.00000
     63     -33.0920      1.00000
     64     -33.0909      1.00000
     65     -33.0861      1.00000
     66     -33.0831      1.00000
     67     -33.0724      1.00000
     68     -33.0697      1.00000
     69     -33.0696      1.00000
     70     -33.0648      1.00000
     71     -33.0640      1.00000
     72     -33.0525      1.00000
     73     -33.0510      1.00000
     74     -33.0490      1.00000
     75     -33.0454      1.00000
     76     -33.0392      1.00000
     77     -33.0373      1.00000
     78     -33.0334      1.00000
     79     -33.0295      1.00000
     80     -33.0272      1.00000
     81     -33.0228      1.00000
     82     -33.0226      1.00000
     83     -33.0146      1.00000
     84     -33.0109      1.00000
     85     -33.0073      1.00000
     86     -32.9994      1.00000
     87     -32.9974      1.00000
     88     -32.9922      1.00000
     89     -32.9914      1.00000
     90     -32.9872      1.00000
     91     -32.9780      1.00000
     92     -32.9707      1.00000
     93     -32.9664      1.00000
     94     -32.9594      1.00000
     95     -32.9573      1.00000
     96     -32.9483      1.00000
     97     -32.9478      1.00000
     98     -32.9433      1.00000
     99     -32.9419      1.00000
    100     -32.9358      1.00000
    101     -32.9304      1.00000
    102     -32.9232      1.00000
    103     -32.9182      1.00000
    104     -32.9152      1.00000
    105     -32.9130      1.00000
    106     -32.9047      1.00000
    107     -32.9033      1.00000
    108     -32.9004      1.00000
    109     -32.8886      1.00000
    110     -32.8866      1.00000
    111     -32.8841      1.00000
    112     -32.8808      1.00000
    113     -32.8779      1.00000
    114     -32.8695      1.00000
    115     -32.8637      1.00000
    116     -32.8582      1.00000
    117     -32.8561      1.00000
    118     -32.8493      1.00000
    119     -32.8442      1.00000
    120     -32.8185      1.00000
    121     -32.7909      1.00000
    122     -32.7709      1.00000
    123     -32.7690      1.00000
    124     -32.7638      1.00000
    125     -32.7158      1.00000
    126     -32.7133      1.00000
    127     -32.7007      1.00000
    128     -32.6937      1.00000
    129     -32.6924      1.00000
    130     -32.6832      1.00000
    131     -32.6779      1.00000
    132     -32.6747      1.00000
    133     -32.6714      1.00000
    134     -32.6616      1.00000
    135     -32.6364      1.00000
    136     -32.6301      1.00000
    137     -32.6139      1.00000
    138     -32.5996      1.00000
    139     -32.5703      1.00000
    140     -32.5629      1.00000
    141     -26.5832      1.00000
    142     -17.1675      1.00000
    143     -16.8089      1.00000
    144     -16.7987      1.00000
    145     -16.7681      1.00000
    146     -16.7017      1.00000
    147     -16.5829      1.00000
    148     -16.5725      1.00000
    149     -16.5224      1.00000
    150     -16.5001      1.00000
    151     -16.4676      1.00000
    152     -16.4275      1.00000
    153     -16.2787      1.00000
    154     -16.2362      1.00000
    155     -16.2200      1.00000
    156     -16.1220      1.00000
    157     -16.0983      1.00000
    158     -16.0511      1.00000
    159     -15.9785      1.00000
    160     -15.9694      1.00000
    161     -15.9609      1.00000
    162     -15.9525      1.00000
    163     -15.9516      1.00000
    164     -15.9453      1.00000
    165     -15.9088      1.00000
    166     -15.9070      1.00000
    167     -15.8975      1.00000
    168     -15.8825      1.00000
    169     -15.8726      1.00000
    170     -15.8651      1.00000
    171     -15.8553      1.00000
    172     -15.8470      1.00000
    173     -15.8407      1.00000
    174     -15.8300      1.00000
    175     -15.8107      1.00000
    176     -15.8065      1.00000
    177     -15.7806      1.00000
    178     -15.7514      1.00000
    179     -15.6974      1.00000
    180     -15.6670      1.00000
    181     -15.6594      1.00000
    182     -15.6477      1.00000
    183     -15.6395      1.00000
    184     -15.6323      1.00000
    185     -15.6286      1.00000
    186     -15.6057      1.00000
    187     -15.5779      1.00000
    188     -15.5607      1.00000
    189     -15.5548      1.00000
    190     -15.5433      1.00000
    191     -15.5305      1.00000
    192     -15.5268      1.00000
    193     -15.5156      1.00000
    194     -15.4982      1.00000
    195     -15.4833      1.00000
    196     -15.4760      1.00000
    197     -15.4654      1.00000
    198     -15.4586      1.00000
    199     -15.4467      1.00000
    200     -15.4379      1.00000
    201     -15.4287      1.00000
    202     -15.4110      1.00000
    203     -15.4005      1.00000
    204     -15.3718      1.00000
    205     -15.3466      1.00000
    206     -15.3330      1.00000
    207     -15.3026      1.00000
    208     -15.1694      1.00000
    209     -15.1069      1.00000
    210     -15.0714      1.00000
    211     -15.0428      1.00000
    212     -13.2811      1.00000
    213      -6.4745      1.00000
    214      -6.1020      1.00000
    215      -4.2996      1.00000
    216      -3.0488      1.00000
    217      -3.0156      1.00000
    218      -3.0138      1.00000
    219      -2.9836      1.00000
    220      -2.9778      1.00000
    221      -2.9669      1.00000
    222      -2.9656      1.00000
    223      -2.9554      1.00000
    224      -2.9229      1.00000
    225      -2.9039      1.00000
    226      -2.9013      1.00000
    227      -2.8875      1.00000
    228      -2.8485      1.00000
    229      -2.8460      1.00000
    230      -2.8410      1.00000
    231      -2.8017      1.00000
    232      -2.7699      1.00000
    233      -2.7475      1.00000
    234      -2.7312      1.00000
    235      -2.6408      1.00000
    236      -2.5133      1.00000
    237      -2.5012      1.00000
    238      -2.4304      1.00000
    239      -2.3733      1.00000
    240      -2.3697      1.00000
    241      -2.3244      1.00000
    242      -2.3186      1.00000
    243      -2.2627      1.00000
    244      -2.1699      1.00000
    245      -2.1481      1.00000
    246      -2.1339      1.00000
    247      -2.0920      1.00000
    248      -1.9840      1.00000
    249      -1.9794      1.00000
    250      -1.9777      1.00000
    251      -1.9324      1.00000
    252      -1.9293      1.00000
    253      -1.9205      1.00000
    254      -1.9117      1.00000
    255      -1.9061      1.00000
    256      -1.9021      1.00000
    257      -1.8873      1.00000
    258      -1.8815      1.00000
    259      -1.8652      1.00000
    260      -1.8573      1.00000
    261      -1.8310      1.00000
    262      -1.8114      1.00000
    263      -1.7820      1.00000
    264      -1.7774      1.00000
    265      -1.7612      1.00000
    266      -1.7428      1.00000
    267      -1.7181      1.00000
    268      -1.7107      1.00000
    269      -1.7017      1.00000
    270      -1.6635      1.00000
    271      -1.6513      1.00000
    272      -1.6407      1.00000
    273      -1.6390      1.00000
    274      -1.6082      1.00000
    275      -1.5950      1.00000
    276      -1.5749      1.00000
    277      -1.5640      1.00000
    278      -1.4599      1.00000
    279      -1.4372      1.00000
    280      -1.4232      1.00000
    281      -1.4126      1.00000
    282      -1.3610      1.00000
    283      -1.3544      1.00000
    284      -1.3189      1.00000
    285      -1.2959      1.00000
    286      -1.2918      1.00000
    287      -1.2609      1.00000
    288      -1.2549      1.00000
    289      -1.2304      1.00000
    290      -1.2232      1.00000
    291      -1.2166      1.00000
    292      -1.2113      1.00000
    293      -1.1827      1.00000
    294      -1.1740      1.00000
    295      -1.1554      1.00000
    296      -1.1473      1.00000
    297      -1.1280      1.00000
    298      -1.1257      1.00000
    299      -1.1087      1.00000
    300      -1.0999      1.00000
    301      -1.0828      1.00000
    302      -1.0783      1.00000
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    304      -1.0556      1.00000
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    306      -1.0213      1.00000
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    315      -0.9078      1.00000
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    563      10.0945      0.00000
    564      10.1438      0.00000
    565      10.1599      0.00000
    566      10.1973      0.00000
    567      10.2142      0.00000
    568      10.2283      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.108   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.159   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.390
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.014  -0.009  -0.040  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.014  -0.004  -0.001
 -0.001  -0.000  -0.001  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.014  -0.009  -0.041  -0.014  -0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017  -0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.000  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.117  -0.012   0.003  -0.047   0.518  -0.294   0.010  -0.313   0.030  -0.322   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.018  -0.001   0.062  -0.002  -0.002  -0.016
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.117  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.011   0.312  -0.013  -0.035  -0.007   0.007
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.162  -0.070   0.081   0.584   0.178  -1.887   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.070   4.296  -0.598  -0.052  -1.329   0.042  -2.673   0.372
 -0.015  -0.294   0.043   0.018  -0.002   0.213   0.058  -0.011   0.081  -0.598   8.541   0.055   0.519  -0.056   0.369  -5.562
 -0.000   0.010   0.002  -0.001   0.048   0.010  -0.005   0.312   0.584  -0.052   0.055   3.256   0.062  -0.373   0.031  -0.038
 -0.032  -0.313   0.093   0.062  -0.003   0.452   0.301  -0.013   0.178  -1.329   0.519   0.062  10.446  -0.122   0.864  -0.359
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.887   0.042  -0.056  -0.373  -0.122   1.132  -0.026   0.039
 -0.034  -0.322   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.673   0.369   0.031   0.864  -0.026   1.690  -0.242
  0.014   0.193  -0.036  -0.016   0.002  -0.132  -0.035   0.007  -0.056   0.372  -5.562  -0.038  -0.359   0.039  -0.242   3.665
  0.000  -0.008  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.068  -0.041   0.242  -0.019   0.026
  0.027   0.197  -0.079  -0.055   0.003  -0.286  -0.208   0.009  -0.122   0.862  -0.360  -0.041  -6.924   0.085  -0.579   0.254
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.163
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.327   1.770  10.348
   10        2.235   6.315   1.675  10.224
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.232   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.165
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.631  10.191
   21        2.233   6.327   1.632  10.192
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.611  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.328   1.772  10.352
   28        2.229   6.316   1.625  10.170
   29        2.230   6.320   1.626  10.177
   30        2.231   6.302   1.678  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.315   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.551   0.000   5.128
   45        1.619   3.346   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.584   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.549   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.547   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.817 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23       -0.000   0.000  -0.000  -0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103       -0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1519: real time    0.1652
    FORLOC:  cpu time    0.0332: real time    0.0332
    FORHF :  cpu time  112.7656: real time  116.2681
    FORNL :  cpu time    0.8312: real time    0.8662
    STRESS:  cpu time    2.3350: real time    2.4972
    FORCOR:  cpu time    0.3464: real time    5.0540
    FORHAR:  cpu time    0.0437: real time    3.9658
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21475.77526-21477.51599-14972.97751   210.90847   312.50048   303.95382
  Hartree  7279.50170  7280.57209 11516.23992    88.76994   194.22718   189.63142
  E(xc)   -3311.04403 -3311.05056 -3309.94498     0.37568     0.23017     0.21955
  Local     -85.94507   -85.87240-10772.62302  -276.28044  -498.65654  -485.75513
  n-local -1039.55192 -1039.44854 -1036.41456    -2.49638    -2.46939    -2.45854
  augment  2306.36098  2306.31207  2302.12034    -1.31514     0.28954     0.28542
  Kinetic 15836.43785 15836.29621 15789.50158   -19.27365    -4.00338    -3.75323
  Fock    -2681.57987 -2681.40863 -2681.29057    -0.66587    -1.04704    -1.02860
  -------------------------------------------------------------------------------------
  Total      -2.35240    -2.87251     3.85442     0.02261     1.07102     1.09470
  in kB      -3.06962    -3.74831     5.02959     0.02951     1.39756     1.42846
  external pressure =       -0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.111E+02 0.883E+02 -.376E+01   0.112E+02 -.891E+02 0.405E+01   0.941E-01 -.267E+01 -.537E+00   -.953E-02 -.860E-03 -.148E-02
   0.150E+02 -.192E+03 0.167E+02   -.152E+02 0.189E+03 -.181E+02   -.608E-01 -.206E+01 -.159E+01   0.687E-02 -.300E-02 0.225E-02
   0.191E+03 -.155E+02 -.178E+02   -.188E+03 0.157E+02 0.193E+02   0.202E+01 0.387E-01 0.155E+01   -.320E-02 0.646E-02 -.300E-02
   0.309E+02 0.533E+02 0.214E+01   -.310E+02 -.533E+02 -.212E+01   0.561E-01 -.819E-02 0.105E+00   0.876E-02 0.499E-02 0.415E-03
   0.443E+02 -.448E+02 0.581E+00   -.441E+02 0.446E+02 -.595E+00   0.333E+00 -.287E+00 0.386E-01   0.606E-03 0.108E-02 0.398E-03
   -.894E+02 0.106E+02 0.226E+01   0.902E+02 -.106E+02 -.266E+01   0.259E+01 -.399E-01 0.491E+00   -.195E-02 0.764E-02 -.301E-02
   -.176E+02 0.157E+02 0.828E+00   0.179E+02 -.160E+02 -.820E+00   0.300E+00 -.303E+00 0.365E-01   0.123E-02 0.127E-01 0.159E-02
   -.526E+02 -.303E+02 -.104E+01   0.526E+02 0.304E+02 0.997E+00   0.440E-01 0.211E-01 -.516E-01   0.536E-02 -.606E-02 -.632E-02
   0.146E+02 0.997E+01 -.294E+03   -.151E+02 -.920E+01 0.292E+03   -.366E+00 0.152E+01 -.155E+01   0.271E-02 0.751E-02 -.313E-02
   -.119E+01 0.792E+02 -.148E+03   0.106E+01 -.812E+02 0.149E+03   -.612E-01 -.168E+01 0.118E+01   -.733E-02 0.160E-01 -.648E-02
   -.531E+00 -.105E+03 -.413E+02   0.285E+00 0.102E+03 0.402E+02   -.226E+00 -.232E+01 -.135E+00   -.123E-02 0.798E-02 0.372E-02
   0.456E+02 -.302E+02 -.448E+02   -.456E+02 0.302E+02 0.450E+02   -.152E+00 0.171E-01 0.145E+00   0.778E-03 -.968E-02 0.478E-02
   0.431E+02 0.296E+02 -.618E+02   -.432E+02 -.296E+02 0.615E+02   -.577E-02 -.153E+00 -.338E+00   -.824E-02 0.409E-02 0.757E-02
   0.232E+02 0.464E+01 -.180E+02   -.231E+02 -.464E+01 0.180E+02   0.704E-02 -.958E-01 -.230E-01   0.453E-02 -.315E-04 0.817E-03
   -.473E+02 -.210E+02 -.298E+02   0.472E+02 0.210E+02 0.303E+02   0.794E-02 -.159E-01 0.346E+00   -.808E-02 0.995E-04 0.113E-01
   -.202E+02 0.220E+02 -.321E+02   0.204E+02 -.221E+02 0.319E+02   0.171E+00 -.128E+00 -.117E+00   -.614E-02 0.358E-02 0.217E-02
   -.249E+02 -.611E-01 -.104E+02   0.249E+02 0.816E-01 0.105E+02   -.996E-01 -.108E+00 0.141E+00   -.958E-03 0.304E-02 -.117E-01
   0.297E+02 -.304E+02 -.448E+00   -.289E+02 0.296E+02 0.444E+00   0.602E+00 -.613E+00 -.403E-01   -.939E-02 -.387E-02 0.281E-02
   -.127E+01 0.192E+02 0.567E+01   0.722E+00 -.183E+02 -.527E+01   -.947E+00 0.593E+00 0.281E+00   0.331E-02 0.591E-02 0.236E-02
   0.240E+02 -.505E+01 -.548E+01   -.240E+02 0.499E+01 0.545E+01   0.983E-01 -.131E+00 0.610E-01   0.495E-02 0.119E-01 0.460E-02
   0.629E+01 -.235E+02 0.417E+01   -.625E+01 0.234E+02 -.412E+01   0.132E+00 -.678E-01 -.162E+00   0.614E-04 -.103E-01 -.123E-02
   0.230E+01 0.226E+02 0.180E+02   -.242E+01 -.224E+02 -.178E+02   -.150E+00 0.170E+00 0.174E+00   -.947E-04 0.714E-02 0.793E-03
   0.192E+01 -.617E+00 -.219E-01   -.181E+01 0.499E+00 0.406E-01   0.110E+00 -.446E-01 0.161E-01   0.128E-01 -.246E-02 -.129E-02
   -.178E+02 -.859E+00 -.580E+01   0.169E+02 0.144E+01 0.538E+01   -.614E+00 0.809E+00 -.284E+00   -.511E-02 -.495E-02 0.174E-01
   -.262E+01 0.321E+01 0.918E-01   0.284E+01 -.345E+01 -.881E-01   0.144E+00 -.198E+00 -.737E-03   -.637E-02 -.854E-02 -.105E-03
   -.213E+02 -.228E+01 -.176E+02   0.211E+02 0.237E+01 0.174E+02   -.166E+00 0.450E-01 -.151E+00   0.141E-01 -.110E-01 -.501E-02
   -.112E+02 -.155E+02 0.294E+03   0.105E+02 0.160E+02 -.291E+03   -.147E+01 0.306E+00 0.148E+01   -.413E-02 0.971E-02 0.369E-03
   0.203E+02 0.488E+02 0.305E+02   -.203E+02 -.488E+02 -.310E+02   0.349E-01 0.194E-01 -.358E+00   -.278E-02 -.397E-02 0.604E-02
   0.289E+02 -.462E+02 0.454E+02   -.289E+02 0.462E+02 -.457E+02   -.468E-01 0.903E-01 -.126E+00   -.219E-03 -.168E-02 0.321E-02
   0.109E+03 0.520E+00 0.405E+02   -.106E+03 -.291E+00 -.395E+02   0.244E+01 0.225E+00 0.898E-01   0.126E-02 -.454E-02 0.658E-02
   -.697E+00 0.249E+02 0.998E+01   0.691E+00 -.250E+02 -.999E+01   0.121E+00 0.489E-01 -.135E+00   0.883E-03 0.214E-02 0.205E-02
   -.524E+01 -.248E+02 0.178E+02   0.523E+01 0.247E+02 -.178E+02   0.433E-01 -.128E+00 0.530E-02   0.297E-02 -.357E-03 -.541E-02
   -.820E+02 0.186E+01 0.147E+03   0.839E+02 -.171E+01 -.148E+03   0.167E+01 0.816E-01 -.124E+01   -.917E-02 -.100E-01 -.525E-02
   -.215E+02 0.204E+02 0.319E+02   0.216E+02 -.206E+02 -.318E+02   0.259E+00 -.184E+00 0.724E-01   0.204E-02 0.341E-02 0.355E-03
   -.295E+02 -.395E+02 0.628E+02   0.296E+02 0.397E+02 -.625E+02   0.140E+00 0.102E+00 0.396E+00   -.399E-02 -.477E-02 0.111E-02
   0.948E+01 0.945E+01 -.135E+03   -.982E+01 -.859E+01 0.139E+03   0.292E+00 -.771E+00 -.362E+01   -.284E-03 -.979E-02 -.648E-02
   0.123E+01 0.921E+02 0.768E+02   -.135E+01 -.101E+03 -.839E+02   0.985E-01 0.789E+01 0.619E+01   0.203E-02 0.580E-02 0.706E-02
   0.902E+01 -.372E+02 0.678E+02   -.899E+01 0.348E+02 -.760E+02   -.301E-01 0.209E+01 0.722E+01   0.126E-02 -.141E-01 -.505E-02
   0.507E+02 -.417E+01 0.631E+02   -.518E+02 0.415E+01 -.706E+02   0.102E+01 0.159E-01 0.657E+01   0.184E-03 0.581E-02 0.404E-02
   0.115E+02 0.182E+02 0.860E+02   -.113E+02 -.188E+02 -.932E+02   -.219E+00 0.529E+00 0.627E+01   0.492E-02 0.313E-02 0.189E-02
   0.795E+01 -.998E+01 0.883E+02   -.707E+01 0.979E+01 -.956E+02   -.773E+00 0.164E+00 0.643E+01   0.793E-02 -.268E-02 0.164E-02
   -.313E+02 0.466E+01 0.728E+02   0.314E+02 -.472E+01 -.797E+02   -.914E-02 0.476E-01 0.606E+01   0.257E-02 0.126E-02 0.563E-02
   -.108E+02 0.140E+02 0.941E+02   0.108E+02 -.147E+02 -.102E+03   -.113E-01 0.567E+00 0.645E+01   0.130E-02 0.812E-02 -.220E-02
   -.149E+02 -.120E+02 0.926E+02   0.144E+02 0.118E+02 -.100E+03   0.408E+00 0.124E+00 0.663E+01   0.200E-03 -.369E-02 -.217E-02
   0.182E+03 0.792E+02 -.638E+01   -.222E+03 -.116E+03 0.165E+01   0.352E+02 0.318E+02 0.411E+01   -.713E-02 0.332E-02 -.943E-02
   -.262E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.667E+00 0.165E+02 -.110E+02   -.553E-02 0.542E-02 0.494E-02
   -.132E+01 0.541E+02 -.744E+02   0.149E+01 -.639E+02 0.795E+02   -.144E+00 0.848E+01 -.443E+01   -.301E-02 -.300E-04 0.311E-02
   0.632E+02 -.302E+02 -.121E+03   -.656E+02 0.295E+02 0.129E+03   0.218E+01 0.621E+00 -.685E+01   -.124E-02 -.839E-02 -.632E-02
   0.839E+02 0.379E+02 -.122E+03   -.870E+02 -.374E+02 0.129E+03   0.271E+01 -.477E+00 -.622E+01   -.204E-02 0.370E-02 0.106E-02
   0.185E+02 0.819E+01 -.100E+03   -.192E+02 -.899E+01 0.108E+03   0.634E+00 0.700E+00 -.643E+01   0.105E-03 -.188E-02 -.443E-02
   -.336E+02 -.235E+02 -.108E+03   0.325E+02 0.240E+02 0.115E+03   0.102E+01 -.489E+00 -.670E+01   0.949E-04 0.475E-02 0.210E-02
   -.185E+02 0.282E+02 -.102E+03   0.174E+02 -.289E+02 0.109E+03   0.929E+00 0.614E+00 -.598E+01   -.457E-03 -.702E-04 -.147E-02
   -.154E+02 0.356E+01 -.106E+03   0.155E+02 -.426E+01 0.114E+03   -.110E+00 0.611E+00 -.677E+01   0.460E-02 -.328E-03 -.124E-02
   -.964E+01 -.966E+01 0.137E+03   0.875E+01 0.997E+01 -.141E+03   0.776E+00 -.268E+00 0.383E+01   -.111E-02 -.362E-02 -.793E-02
   -.592E+01 0.317E+02 -.710E+02   0.616E+01 -.317E+02 0.778E+02   -.203E+00 0.299E-01 -.592E+01   -.356E-02 0.333E-03 0.549E-03
   0.466E+01 -.492E+02 -.623E+02   -.472E+01 0.503E+02 0.697E+02   0.523E-01 -.933E+00 -.646E+01   0.681E-03 -.639E-02 -.743E-03
   0.351E+02 -.923E+01 -.673E+02   -.325E+02 0.922E+01 0.755E+02   -.231E+01 0.131E-01 -.718E+01   0.232E-02 0.934E-03 0.124E-02
   0.116E+02 0.156E+02 -.928E+02   -.114E+02 -.152E+02 0.100E+03   -.197E+00 -.381E+00 -.668E+01   -.238E-02 0.535E-03 -.207E-02
   0.111E+02 -.863E+01 -.889E+02   -.111E+02 0.778E+01 0.963E+02   -.551E-01 0.746E+00 -.650E+01   0.175E-02 -.580E-02 0.204E-02
   -.937E+02 -.114E+01 -.754E+02   0.103E+03 0.126E+01 0.824E+02   -.812E+01 -.968E-01 -.607E+01   0.151E-02 -.288E-02 -.522E-03
   -.162E+02 0.114E+02 -.956E+02   0.171E+02 -.115E+02 0.103E+03   -.762E+00 0.881E-01 -.659E+01   0.280E-02 -.144E-02 -.104E-02
   -.175E+02 -.109E+02 -.865E+02   0.180E+02 0.107E+02 0.938E+02   -.450E+00 0.233E+00 -.633E+01   0.233E-02 -.138E-02 -.204E-02
   -.831E+02 -.183E+03 0.249E+01   0.120E+03 0.223E+03 0.238E+01   -.321E+02 -.350E+02 -.421E+01   -.481E-02 0.714E-02 -.826E-02
   0.226E+02 0.346E+02 0.108E+03   -.230E+02 -.335E+02 -.116E+03   0.373E+00 -.972E+00 0.671E+01   0.176E-02 0.851E-02 -.760E-03
   0.295E+02 -.638E+02 0.121E+03   -.287E+02 0.663E+02 -.129E+03   -.665E+00 -.220E+01 0.685E+01   -.549E-03 -.159E-02 0.515E-03
   -.506E+02 0.172E+01 0.734E+02   0.601E+02 -.195E+01 -.783E+02   -.826E+01 0.194E+00 0.436E+01   0.140E-03 0.217E-02 -.157E-02
   -.438E+01 0.144E+02 0.106E+03   0.520E+01 -.145E+02 -.114E+03   -.718E+00 0.649E-01 0.678E+01   0.434E-03 0.116E-01 -.227E-02
   -.936E+01 -.184E+02 0.101E+03   0.103E+02 0.191E+02 -.109E+03   -.821E+00 -.615E+00 0.651E+01   0.551E-02 -.212E-02 0.271E-02
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.714E+00 0.110E+02   -.280E-02 0.145E-02 0.100E-02
   -.292E+02 0.187E+02 0.103E+03   0.300E+02 -.177E+02 -.110E+03   -.711E+00 -.884E+00 0.606E+01   0.230E-02 0.246E-02 -.240E-02
   -.383E+02 -.847E+02 0.120E+03   0.379E+02 0.879E+02 -.127E+03   0.398E+00 -.281E+01 0.611E+01   -.782E-02 0.111E-02 -.705E-03
   0.194E+01 -.473E+02 0.171E+03   -.109E+01 0.489E+02 -.181E+03   -.743E+00 -.139E+01 0.841E+01   -.313E-02 -.116E-01 0.482E-02
   -.142E+02 0.338E+02 0.162E+03   0.160E+02 -.334E+02 -.170E+03   -.161E+01 -.278E+00 0.664E+01   -.112E-01 0.328E-02 -.190E-02
   0.118E+02 0.384E-01 0.104E+03   -.120E+02 0.381E+00 -.110E+03   0.143E+00 -.361E+00 0.540E+01   -.273E-02 -.221E-02 0.639E-02
   0.335E+02 -.220E+02 0.125E+03   -.357E+02 0.220E+02 -.133E+03   0.197E+01 -.444E-01 0.706E+01   0.337E-02 -.480E-03 0.385E-03
   0.374E+02 0.150E+02 0.106E+03   -.399E+02 -.144E+02 -.113E+03   0.216E+01 -.504E+00 0.567E+01   0.137E-02 -.282E-02 0.160E-02
   -.116E+01 0.279E+01 0.102E+03   0.954E+00 -.288E+01 -.109E+03   0.186E+00 0.899E-01 0.603E+01   0.239E-02 -.610E-02 -.361E-02
   -.175E+02 -.317E+02 0.157E+03   0.167E+02 0.328E+02 -.166E+03   0.724E+00 -.987E+00 0.761E+01   -.156E-02 -.900E-03 0.159E-03
   -.439E+00 0.309E+02 0.128E+03   -.144E+01 -.316E+02 -.134E+03   0.164E+01 0.582E+00 0.555E+01   0.430E-02 0.359E-02 0.168E-03
   -.845E+01 0.914E+00 0.113E+03   0.837E+01 -.913E+00 -.121E+03   0.784E-01 0.324E-02 0.674E+01   -.388E-03 -.109E-02 0.142E-02
   -.199E+02 -.785E+01 -.133E+03   0.214E+02 0.838E+01 0.148E+03   -.128E+01 -.456E+00 -.128E+02   -.454E-02 0.814E-03 0.781E-02
   0.617E+01 0.654E+01 -.741E+02   -.606E+01 -.597E+01 0.789E+02   -.101E+00 -.490E+00 -.423E+01   0.183E-03 0.168E-02 -.319E-02
   0.120E+02 0.519E+01 -.887E+02   -.120E+02 -.643E+01 0.949E+02   0.448E-01 0.109E+01 -.545E+01   0.375E-02 -.113E-01 -.475E-03
   0.220E+02 -.690E+01 -.916E+02   -.229E+02 0.712E+01 0.997E+02   0.774E+00 -.193E+00 -.709E+01   -.852E-04 0.317E-02 -.541E-02
   -.468E+01 0.761E+01 -.914E+02   0.512E+01 -.741E+01 0.981E+02   -.399E+00 -.165E+00 -.583E+01   0.856E-02 0.637E-03 -.757E-02
   -.473E+01 -.252E+01 -.994E+02   0.506E+01 0.237E+01 0.107E+03   -.290E+00 0.130E+00 -.652E+01   0.533E-02 -.113E-02 -.145E-02
   0.188E+01 -.148E+02 -.642E+02   -.213E+01 0.162E+02 0.691E+02   0.220E+00 -.123E+01 -.422E+01   0.440E-03 0.775E-03 -.456E-02
   -.480E+01 0.103E+02 -.103E+03   0.480E+01 -.108E+02 0.110E+03   -.427E-02 0.390E+00 -.658E+01   -.133E-02 0.236E-03 0.291E-02
   -.640E+01 -.154E+02 -.116E+03   0.624E+01 0.169E+02 0.125E+03   0.128E+00 -.126E+01 -.783E+01   0.111E-02 -.336E-02 0.477E-03
   0.473E+02 -.309E+01 -.170E+03   -.490E+02 0.229E+01 0.180E+03   0.147E+01 0.692E+00 -.835E+01   -.183E-02 0.778E-03 -.307E-02
   0.296E+02 0.167E+02 -.158E+03   -.306E+02 -.159E+02 0.166E+03   0.862E+00 -.779E+00 -.762E+01   -.285E-02 0.619E-02 -.338E-02
   0.230E+02 -.326E+02 -.123E+03   -.232E+02 0.348E+02 0.131E+03   0.224E+00 -.196E+01 -.693E+01   0.245E-03 0.247E-02 -.136E-02
   0.646E+00 -.125E+02 -.103E+03   -.115E+01 0.127E+02 0.109E+03   0.441E+00 -.203E+00 -.532E+01   0.391E-02 0.142E-02 0.110E-02
   -.163E+01 0.874E+01 -.113E+03   0.172E+01 -.868E+01 0.120E+03   -.772E-01 -.556E-01 -.670E+01   0.111E-02 0.116E-02 -.635E-02
   -.533E+00 0.576E+00 -.103E+03   0.393E+00 -.358E+00 0.110E+03   0.119E+00 -.197E+00 -.611E+01   -.968E-03 0.583E-02 -.211E-02
   -.324E+02 0.132E+02 -.162E+03   0.320E+02 -.150E+02 0.170E+03   0.353E+00 0.156E+01 -.665E+01   -.454E-02 0.451E-02 -.352E-03
   -.316E+02 -.443E+00 -.128E+03   0.323E+02 0.233E+01 0.135E+03   -.624E+00 -.165E+01 -.558E+01   0.191E-02 0.397E-02 -.801E-03
   -.131E+02 -.361E+02 -.106E+03   0.124E+02 0.385E+02 0.112E+03   0.607E+00 -.209E+01 -.566E+01   0.646E-02 0.219E-02 -.171E-02
   0.715E+01 0.199E+02 0.134E+03   -.766E+01 -.214E+02 -.149E+03   0.449E+00 0.132E+01 0.128E+02   0.220E-02 -.535E-02 0.740E-03
   0.171E+02 -.265E+01 0.649E+02   -.188E+02 0.297E+01 -.698E+02   0.149E+01 -.274E+00 0.427E+01   -.308E-02 0.502E-02 0.180E-03
   0.595E+01 -.206E+02 0.919E+02   -.608E+01 0.215E+02 -.100E+03   0.115E+00 -.738E+00 0.707E+01   0.750E-03 -.617E-02 0.564E-02
   -.528E+01 -.115E+02 0.883E+02   0.654E+01 0.115E+02 -.945E+02   -.109E+01 0.263E-01 0.539E+01   -.562E-02 -.716E-02 0.783E-02
   0.191E+02 0.714E+01 0.116E+03   -.209E+02 -.700E+01 -.125E+03   0.161E+01 -.116E+00 0.775E+01   -.308E-02 0.260E-02 0.102E-02
   0.861E+00 0.535E+01 0.991E+02   -.548E+00 -.572E+01 -.107E+03   -.274E+00 0.335E+00 0.653E+01   0.647E-02 -.599E-02 0.418E-02
   -.550E+01 -.607E+01 0.733E+02   0.483E+01 0.596E+01 -.781E+02   0.582E+00 0.112E+00 0.418E+01   0.236E-02 -.108E-01 0.321E-02
   -.810E+01 0.570E+01 0.103E+03   0.826E+01 -.576E+01 -.111E+03   -.136E+00 0.584E-01 0.660E+01   0.348E-02 -.368E-02 -.141E-02
   -.876E+01 0.482E+01 0.908E+02   0.868E+01 -.527E+01 -.974E+02   0.672E-01 0.397E+00 0.577E+01   0.499E-03 0.200E-02 -.636E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.277E+02 -.480E+00   -.691E-12 -.394E-12 -.867E-12   -.108E+02 0.111E+02 0.801E-01   0.254E-02 0.128E-01 -.529E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02298      5.49250      2.37744        -0.007029     -0.007451     -0.007837
      0.01286      9.19702      2.42635         0.008349      0.007694     -0.005286
      4.03684      1.89523      2.34680        -0.001779      0.001834     -0.001953
      3.79099      5.65540      2.39352         0.007314     -0.010843     -0.003198
      3.79960      9.43243      2.38976        -0.002535      0.009608      0.002859
      7.73421      1.89195      2.39624         0.002181     -0.000127     -0.003938
      7.58533      5.64886      2.39137        -0.004471     -0.000828     -0.000123
      7.57831      9.44527      2.38677        -0.004808      0.002352     -0.008705
     11.27836      0.04074      9.31510         0.000470      0.013586     -0.006380
     11.29913      3.59734      0.06802        -0.001689      0.002818     -0.001066
     -0.01428      7.46385     -0.01359         0.004465     -0.011283     -0.001204
      3.77742     -0.00107     -0.00750        -0.000200      0.000839      0.002458
      3.76940      3.77602      9.56054         0.004530     -0.001117     -0.002358
      3.78424      7.55045      0.00390         0.000916      0.000354     -0.005380
      7.53307      0.00590      0.00099        -0.000855     -0.006129     -0.001577
      7.56263      3.77142     -0.00985         0.002392     -0.001646     -0.008353
      7.55094      7.55044      0.01125        -0.003652      0.005544      0.000385
      1.95963     11.26631      7.17711        -0.003216     -0.001571      0.003300
      1.83487      3.87797      7.25354         0.011966     -0.005675      0.001796
      1.89799      7.56387      7.20988         0.000496      0.013812      0.004955
      5.66095      0.00954      7.14204        -0.003039     -0.000402     -0.002270
      5.64930      3.80013      7.19037         0.000311      0.008496      0.012364
      5.67608      7.55452      7.17979         0.000859     -0.009921      0.003798
      9.34610      0.06350      7.10199         0.005025      0.007680      0.009319
      9.43902      3.78108      7.17773        -0.003817      0.002407      0.006776
      9.42777      7.57001      7.16639        -0.005936      0.002074     -0.002300
      1.86916      1.94529      5.03868         0.013083      0.007873     -0.002578
      1.90730      5.69161      4.77567         0.001868     -0.012350      0.010949
      1.90688      9.44643      4.78367         0.006901      0.008556      0.000387
      5.77556      1.91940      4.79106         0.005128     -0.003981      0.005607
      5.68396      5.67399      4.76890        -0.003757      0.002104      0.007152
      5.67823      9.43696      4.77277        -0.008117      0.005569      0.002806
      9.63721      1.92725      4.70523        -0.009435     -0.002735      0.001522
      9.46861      5.66213      4.78633         0.001823      0.008103     -0.002527
      9.45475      9.45864      4.79846         0.000601     -0.007891      0.001016
     11.28921      1.79802      0.10354        -0.000566     -0.020714      0.001767
     -0.00920      5.70685      0.35815        -0.001482      0.009400     -0.002714
     -0.00865      9.65475      0.64355        -0.003736      0.001416      0.003690
      3.79234      1.88837      0.36702         0.000286     -0.000266      0.000075
      3.78736      5.67287      0.41691        -0.002447      0.005806      0.002554
      3.82104      9.44208      0.41701        -0.003388     -0.002553      0.001403
      7.59852      1.89013      0.40418         0.002060     -0.005568      0.003365
      7.56429      5.67304      0.41129         0.002622      0.003146      0.004037
      7.52955      9.44246      0.41136         0.001838     -0.004946      0.001401
      0.51435      0.53705      2.30544        -0.007748     -0.012663      0.003302
      0.06474      3.78479      1.90354         0.003024      0.005896      0.011879
      0.01562      7.49586      2.00076        -0.000156     -0.010946     -0.004148
      3.74641      0.02188      1.96516         0.001276     -0.002226     -0.000365
      3.73419      3.75921      1.97636         0.000622     -0.000510     -0.000065
      3.76363      7.55885      1.98870        -0.000192     -0.004109     -0.000040
      7.56603      0.00293      1.96287         0.003644      0.002767      0.000699
      7.58265      3.77980      1.97934         0.003119     -0.005327      0.004079
      7.58083      7.56025      1.98878        -0.001160     -0.003143      0.002641
      0.11526      1.93477      4.66088        -0.006016      0.004725      0.000965
      0.02238      5.62656      4.37415        -0.002541      0.000553      0.001013
      0.02007      9.43262      4.40998         0.003047      0.000974      0.001940
      3.56546      1.91457      4.12345         0.008227      0.000561     -0.006983
      3.79060      5.69740      4.36735        -0.004637      0.003642     -0.004040
      3.78793      9.40535      4.36044        -0.004113      0.000581     -0.000427
      7.52781      1.91715      4.42458        -0.007551      0.001784      0.000550
      7.55915      5.66014      4.36749         0.003192      0.001880      0.000560
      7.55813      9.44023      4.36126         0.001748      0.000215     -0.000655
      1.36111      1.37858      2.45279         0.012158      0.008389      0.006421
      1.90817      5.66029      2.81460         0.004277     -0.001052     -0.002506
      1.88639      9.48557      2.81142        -0.000723     -0.001921      0.002585
      5.73778      1.89179      2.78137        -0.002177     -0.001109      0.002323
      5.67227      5.65278      2.79022        -0.001692     -0.002843      0.000367
      5.67151      9.46573      2.78965         0.005004     -0.001570      0.001512
      9.44246      1.84311      2.87125         0.000814     -0.001411      0.001435
      9.45374      5.64467      2.79923         0.001051     -0.001901      0.001925
      9.47195      9.50343      2.80026        -0.009408     -0.001700      0.001542
      1.95118     -0.00569      5.22862        -0.001679     -0.010480     -0.003132
      1.95466      3.83190      5.26624         0.000570      0.006671     -0.000574
      1.89431      7.55883      5.21199        -0.000518      0.003068     -0.003065
      5.60704      0.01783      5.16999         0.001344      0.005150     -0.002786
      5.60266      3.78521      5.18204         0.001243     -0.007252     -0.002077
      5.67376      7.55641      5.19243         0.000391     -0.001911      0.000298
      9.44130      0.02403      5.16542         0.000942      0.000018     -0.006392
      9.43921      3.78908      5.19411        -0.000886      0.005098      0.001429
      9.45293      7.55610      5.18321        -0.000307      0.003151     -0.001089
      1.95221      1.90265      6.86743        -0.000246      0.000671      0.006225
      1.88197      5.70839      6.81245        -0.003045      0.003690     -0.001599
      1.92303      9.42700      6.78138        -0.002843     -0.003707     -0.006587
      5.64603      1.90519      6.74536         0.000881      0.005330     -0.007014
      5.68531      5.67193      6.75864        -0.003125      0.007176     -0.001814
      5.68261      9.44093      6.74956         0.000253     -0.004399      0.002316
      9.43131      1.90281      6.79756         0.000944      0.007071     -0.000871
      9.44175      5.68308      6.76225         0.001056     -0.005165     -0.000359
      9.40293      9.44362      6.73957        -0.002472     -0.001922     -0.002195
      1.90986     -0.04219      9.12834         0.003797     -0.000086     -0.005736
      1.88080      3.79121      9.19074         0.003384     -0.002127     -0.004521
      1.88835      7.62324      9.18549        -0.003054     -0.003441     -0.001118
      5.66698      0.01752      9.14302         0.004779     -0.003878      0.000107
      5.66907      3.77922      9.17377         0.000545     -0.001096     -0.000258
      5.67108      7.55831      9.16459        -0.008580     -0.002359      0.000343
      9.39362     11.27657      9.09074        -0.005735     -0.003592     -0.002073
      9.43556      3.79436      9.16175        -0.001810      0.000517     -0.005292
      9.44208      7.62621      9.17446         0.000589     -0.000871      0.002299
      0.00120     11.27235      7.48815         0.003201      0.001679      0.000092
      0.00062      3.79706      7.55729        -0.005675      0.000089     -0.005857
      0.00068      7.57990      7.61159        -0.002679      0.001230      0.001153
      3.79924     11.30119      7.57406        -0.009159      0.001763     -0.000793
      3.78257      3.82356      7.61694        -0.000285     -0.001077     -0.000390
      3.78582      7.54372      7.60603         0.004902      0.003220      0.001297
      7.51717      0.02309      7.54274         0.005065      0.002778     -0.000519
      7.54188      3.78472      7.59467         0.007250      0.002515     -0.001356
      7.55575      7.54251      7.59911        -0.001659     -0.000132     -0.000597
 -----------------------------------------------------------------------------------
    total drift:                               -0.014709     -0.076001     -0.105840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28453024 eV

  energy  without entropy=    -1176.28453024  energy(sigma->0) =    -1176.28453024
 
 d Force = 0.3849027E-05[-0.586E-04, 0.663E-04]  d Energy =-0.1891937E-04 0.228E-04
 d Force = 0.3292824E+00[ 0.328E+00, 0.330E+00]  d Ewald  = 0.3292804E+00 0.198E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7924: real time    2.8687


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.1254
    FEWALD:  cpu time    0.0043: real time    0.0045

 real space projection operators:
  total allocation   :      26260.91 KBytes
  max/ min on nodes  :       2201.48       2179.00

    ORTHCH:  cpu time    0.3180: real time    0.3293
     LOOP+:  cpu time  364.9041: real time  379.5212


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3143: real time    0.3178
    SETDIJ:  cpu time    2.4337: real time    2.4372
     EDDAV:  cpu time   58.2990: real time   58.8625
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1334: real time    0.1351
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.1832: real time   61.7553

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2096758E-03  (-0.9246310E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9818813 magnetization       0.0001021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.59432169
  -Hartree energ DENC   =    -26076.48001418
  -exchange      EXHF   =      2658.00985979
  -V(xc)+E(xc)   XCENC  =      3214.40638573
  PAW double counting   =    104462.12592754  -103501.74669466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82258804
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28432264 eV

  energy without entropy =    -1176.28432264  energy(sigma->0) =    -1176.28432264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3603: real time    0.3655
    SETDIJ:  cpu time    2.4499: real time    2.4738
     EDDAV:  cpu time   58.1409: real time   59.4919
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.1241: real time    0.1255
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.0777: real time   62.4592

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.2144314E-03  (-0.1232617E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9819929 magnetization       0.0001017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.59432169
  -Hartree energ DENC   =    -26076.47652176
  -exchange      EXHF   =      2658.00997129
  -V(xc)+E(xc)   XCENC  =      3214.40625102
  PAW double counting   =    104462.07524487  -103501.69571129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82657238
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28453707 eV

  energy without entropy =    -1176.28453707  energy(sigma->0) =    -1176.28453707
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3158: real time    0.3203
    SETDIJ:  cpu time    2.4244: real time    2.4444
     EDDAV:  cpu time   57.2295: real time   57.6940
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1176: real time    0.1176
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.0895: real time   60.5785

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1911863E-04  (-0.1167440E-04)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820620 magnetization       0.0001025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.59432169
  -Hartree energ DENC   =    -26076.47998064
  -exchange      EXHF   =      2658.00979990
  -V(xc)+E(xc)   XCENC  =      3214.40614395
  PAW double counting   =    104462.03676947  -103501.65733817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82275189
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28455619 eV

  energy without entropy =    -1176.28455619  energy(sigma->0) =    -1176.28455619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3284: real time    0.3568
    SETDIJ:  cpu time    2.4305: real time    2.4501
     EDDAV:  cpu time   56.1217: real time   57.0221
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.8814: real time   59.8299

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) : 0.1579319E-06  (-0.5295013E-06)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820620 magnetization       0.0001025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.59432169
  -Hartree energ DENC   =    -26076.48150623
  -exchange      EXHF   =      2658.00981344
  -V(xc)+E(xc)   XCENC  =      3214.40609110
  PAW double counting   =    104462.01485469  -103501.63614842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82046179
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28455603 eV

  energy without entropy =    -1176.28455603  energy(sigma->0) =    -1176.28455603
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0911       2 -72.0743       3 -72.0763       4 -72.4827       5 -72.5171
       6 -72.0984       7 -72.4346       8 -72.4825       9 -72.0305      10 -72.0447
      11 -72.4192      12 -72.4928      13 -72.4287      14 -72.4984      15 -72.4550
      16 -72.4050      17 -72.4537      18 -72.4646      19 -72.3560      20 -72.4705
      21 -72.4690      22 -72.4648      23 -72.5182      24 -72.3629      25 -72.3761
      26 -72.4680      27 -72.0197      28 -72.4541      29 -72.4961      30 -72.4093
      31 -72.4535      32 -72.4994      33 -72.0488      34 -72.4046      35 -72.4311
      36 -63.8578      37 -64.1011      38 -64.1385      39 -64.1400      40 -64.1647
      41 -64.1777      42 -64.0802      43 -64.1063      44 -64.1105      45 -68.9161
      46 -63.8947      47 -64.6604      48 -64.2002      49 -64.1482      50 -64.1772
      51 -64.1353      52 -64.0956      53 -64.1187      54 -63.8675      55 -64.0834
      56 -64.1427      57 -64.1369      58 -64.1175      59 -64.1837      60 -64.1201
      61 -64.1051      62 -64.1669      63 -68.9164      64 -64.1348      65 -64.1949
      66 -64.6755      67 -64.1238      68 -64.1798      69 -63.8961      70 -64.0945
      71 -64.1519      72 -64.2011      73 -64.1427      74 -64.1399      75 -64.1716
      76 -64.1455      77 -64.1548      78 -64.1187      79 -64.0279      80 -64.0763
      81 -64.4214      82 -64.2438      83 -64.3182      84 -64.1977      85 -64.1643
      86 -64.1872      87 -63.9746      88 -64.0595      89 -64.0964      90 -64.1957
      91 -64.1101      92 -64.1749      93 -64.1246      94 -64.0832      95 -64.1504
      96 -64.1514      97 -64.0236      98 -64.1405      99 -64.4275     100 -63.9833
     101 -64.1968     102 -64.3184     103 -64.0899     104 -64.1827     105 -64.2479
     106 -64.0589     107 -64.1684
 
 
 
 E-fermi :   2.3969     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3968636691

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4902      1.00000
      2     -58.4800      1.00000
      3     -58.4666      1.00000
      4     -58.4656      1.00000
      5     -58.4608      1.00000
      6     -58.4566      1.00000
      7     -58.4450      1.00000
      8     -58.4446      1.00000
      9     -58.4433      1.00000
     10     -58.4381      1.00000
     11     -58.4356      1.00000
     12     -58.4316      1.00000
     13     -58.4295      1.00000
     14     -58.4149      1.00000
     15     -58.4137      1.00000
     16     -58.4123      1.00000
     17     -58.4102      1.00000
     18     -58.3987      1.00000
     19     -58.3942      1.00000
     20     -58.3934      1.00000
     21     -58.3927      1.00000
     22     -58.3901      1.00000
     23     -58.3645      1.00000
     24     -58.3641      1.00000
     25     -58.3392      1.00000
     26     -58.3328      1.00000
     27     -58.3289      1.00000
     28     -58.1258      1.00000
     29     -58.1246      1.00000
     30     -58.0970      1.00000
     31     -58.0913      1.00000
     32     -58.0679      1.00000
     33     -58.0593      1.00000
     34     -58.0329      1.00000
     35     -58.0265      1.00000
     36     -33.3131      1.00000
     37     -33.2905      1.00000
     38     -33.2788      1.00000
     39     -33.2609      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2338      1.00000
     43     -33.2293      1.00000
     44     -33.2099      1.00000
     45     -33.2086      1.00000
     46     -33.2052      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1842      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1598      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1325      1.00000
     57     -33.1224      1.00000
     58     -33.1181      1.00000
     59     -33.1163      1.00000
     60     -33.1132      1.00000
     61     -33.1086      1.00000
     62     -33.0987      1.00000
     63     -33.0920      1.00000
     64     -33.0908      1.00000
     65     -33.0861      1.00000
     66     -33.0830      1.00000
     67     -33.0722      1.00000
     68     -33.0696      1.00000
     69     -33.0695      1.00000
     70     -33.0646      1.00000
     71     -33.0640      1.00000
     72     -33.0523      1.00000
     73     -33.0510      1.00000
     74     -33.0489      1.00000
     75     -33.0453      1.00000
     76     -33.0392      1.00000
     77     -33.0374      1.00000
     78     -33.0333      1.00000
     79     -33.0295      1.00000
     80     -33.0272      1.00000
     81     -33.0227      1.00000
     82     -33.0226      1.00000
     83     -33.0146      1.00000
     84     -33.0110      1.00000
     85     -33.0072      1.00000
     86     -32.9994      1.00000
     87     -32.9974      1.00000
     88     -32.9923      1.00000
     89     -32.9913      1.00000
     90     -32.9872      1.00000
     91     -32.9780      1.00000
     92     -32.9708      1.00000
     93     -32.9664      1.00000
     94     -32.9594      1.00000
     95     -32.9573      1.00000
     96     -32.9483      1.00000
     97     -32.9478      1.00000
     98     -32.9432      1.00000
     99     -32.9418      1.00000
    100     -32.9357      1.00000
    101     -32.9304      1.00000
    102     -32.9232      1.00000
    103     -32.9180      1.00000
    104     -32.9152      1.00000
    105     -32.9130      1.00000
    106     -32.9046      1.00000
    107     -32.9034      1.00000
    108     -32.9003      1.00000
    109     -32.8885      1.00000
    110     -32.8866      1.00000
    111     -32.8841      1.00000
    112     -32.8808      1.00000
    113     -32.8779      1.00000
    114     -32.8690      1.00000
    115     -32.8642      1.00000
    116     -32.8582      1.00000
    117     -32.8561      1.00000
    118     -32.8493      1.00000
    119     -32.8442      1.00000
    120     -32.8185      1.00000
    121     -32.7906      1.00000
    122     -32.7711      1.00000
    123     -32.7691      1.00000
    124     -32.7643      1.00000
    125     -32.7161      1.00000
    126     -32.7132      1.00000
    127     -32.6999      1.00000
    128     -32.6937      1.00000
    129     -32.6922      1.00000
    130     -32.6832      1.00000
    131     -32.6781      1.00000
    132     -32.6746      1.00000
    133     -32.6714      1.00000
    134     -32.6621      1.00000
    135     -32.6374      1.00000
    136     -32.6299      1.00000
    137     -32.6146      1.00000
    138     -32.6003      1.00000
    139     -32.5711      1.00000
    140     -32.5627      1.00000
    141     -26.5809      1.00000
    142     -17.1675      1.00000
    143     -16.8088      1.00000
    144     -16.7989      1.00000
    145     -16.7681      1.00000
    146     -16.7018      1.00000
    147     -16.5830      1.00000
    148     -16.5726      1.00000
    149     -16.5224      1.00000
    150     -16.5001      1.00000
    151     -16.4673      1.00000
    152     -16.4276      1.00000
    153     -16.2788      1.00000
    154     -16.2363      1.00000
    155     -16.2200      1.00000
    156     -16.1220      1.00000
    157     -16.0984      1.00000
    158     -16.0509      1.00000
    159     -15.9788      1.00000
    160     -15.9694      1.00000
    161     -15.9609      1.00000
    162     -15.9528      1.00000
    163     -15.9516      1.00000
    164     -15.9454      1.00000
    165     -15.9088      1.00000
    166     -15.9070      1.00000
    167     -15.8974      1.00000
    168     -15.8827      1.00000
    169     -15.8725      1.00000
    170     -15.8649      1.00000
    171     -15.8552      1.00000
    172     -15.8468      1.00000
    173     -15.8410      1.00000
    174     -15.8299      1.00000
    175     -15.8105      1.00000
    176     -15.8067      1.00000
    177     -15.7807      1.00000
    178     -15.7513      1.00000
    179     -15.6974      1.00000
    180     -15.6668      1.00000
    181     -15.6597      1.00000
    182     -15.6477      1.00000
    183     -15.6395      1.00000
    184     -15.6323      1.00000
    185     -15.6284      1.00000
    186     -15.6058      1.00000
    187     -15.5779      1.00000
    188     -15.5611      1.00000
    189     -15.5548      1.00000
    190     -15.5430      1.00000
    191     -15.5308      1.00000
    192     -15.5266      1.00000
    193     -15.5156      1.00000
    194     -15.4983      1.00000
    195     -15.4834      1.00000
    196     -15.4760      1.00000
    197     -15.4653      1.00000
    198     -15.4586      1.00000
    199     -15.4467      1.00000
    200     -15.4380      1.00000
    201     -15.4288      1.00000
    202     -15.4106      1.00000
    203     -15.4005      1.00000
    204     -15.3718      1.00000
    205     -15.3468      1.00000
    206     -15.3330      1.00000
    207     -15.3025      1.00000
    208     -15.1686      1.00000
    209     -15.1044      1.00000
    210     -15.0729      1.00000
    211     -15.0443      1.00000
    212     -13.2829      1.00000
    213      -6.4683      1.00000
    214      -6.1007      1.00000
    215      -4.3075      1.00000
    216      -3.0489      1.00000
    217      -3.0157      1.00000
    218      -3.0139      1.00000
    219      -2.9835      1.00000
    220      -2.9779      1.00000
    221      -2.9672      1.00000
    222      -2.9656      1.00000
    223      -2.9555      1.00000
    224      -2.9228      1.00000
    225      -2.9037      1.00000
    226      -2.9013      1.00000
    227      -2.8876      1.00000
    228      -2.8483      1.00000
    229      -2.8463      1.00000
    230      -2.8412      1.00000
    231      -2.8018      1.00000
    232      -2.7698      1.00000
    233      -2.7472      1.00000
    234      -2.7315      1.00000
    235      -2.6409      1.00000
    236      -2.5124      1.00000
    237      -2.5018      1.00000
    238      -2.4303      1.00000
    239      -2.3734      1.00000
    240      -2.3699      1.00000
    241      -2.3246      1.00000
    242      -2.3186      1.00000
    243      -2.2631      1.00000
    244      -2.1698      1.00000
    245      -2.1479      1.00000
    246      -2.1343      1.00000
    247      -2.0915      1.00000
    248      -1.9845      1.00000
    249      -1.9796      1.00000
    250      -1.9778      1.00000
    251      -1.9326      1.00000
    252      -1.9294      1.00000
    253      -1.9203      1.00000
    254      -1.9117      1.00000
    255      -1.9069      1.00000
    256      -1.9022      1.00000
    257      -1.8873      1.00000
    258      -1.8816      1.00000
    259      -1.8653      1.00000
    260      -1.8574      1.00000
    261      -1.8311      1.00000
    262      -1.8116      1.00000
    263      -1.7815      1.00000
    264      -1.7780      1.00000
    265      -1.7611      1.00000
    266      -1.7430      1.00000
    267      -1.7181      1.00000
    268      -1.7107      1.00000
    269      -1.7016      1.00000
    270      -1.6631      1.00000
    271      -1.6513      1.00000
    272      -1.6405      1.00000
    273      -1.6400      1.00000
    274      -1.6081      1.00000
    275      -1.5950      1.00000
    276      -1.5752      1.00000
    277      -1.5634      1.00000
    278      -1.4593      1.00000
    279      -1.4376      1.00000
    280      -1.4227      1.00000
    281      -1.4127      1.00000
    282      -1.3612      1.00000
    283      -1.3539      1.00000
    284      -1.3189      1.00000
    285      -1.2961      1.00000
    286      -1.2916      1.00000
    287      -1.2610      1.00000
    288      -1.2550      1.00000
    289      -1.2306      1.00000
    290      -1.2230      1.00000
    291      -1.2168      1.00000
    292      -1.2110      1.00000
    293      -1.1826      1.00000
    294      -1.1740      1.00000
    295      -1.1555      1.00000
    296      -1.1471      1.00000
    297      -1.1290      1.00000
    298      -1.1246      1.00000
    299      -1.1092      1.00000
    300      -1.0996      1.00000
    301      -1.0822      1.00000
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    303      -1.0634      1.00000
    304      -1.0551      1.00000
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    306      -1.0224      1.00000
    307      -1.0180      1.00000
    308      -0.9944      1.00000
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    564      10.1436      0.00000
    565      10.1606      0.00000
    566      10.1973      0.00000
    567      10.2138      0.00000
    568      10.2281      0.00000
 Fermi energy:         2.3968636691

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4902      1.00000
      2     -58.4800      1.00000
      3     -58.4668      1.00000
      4     -58.4656      1.00000
      5     -58.4607      1.00000
      6     -58.4566      1.00000
      7     -58.4450      1.00000
      8     -58.4446      1.00000
      9     -58.4433      1.00000
     10     -58.4381      1.00000
     11     -58.4355      1.00000
     12     -58.4316      1.00000
     13     -58.4295      1.00000
     14     -58.4149      1.00000
     15     -58.4137      1.00000
     16     -58.4123      1.00000
     17     -58.4102      1.00000
     18     -58.3992      1.00000
     19     -58.3942      1.00000
     20     -58.3933      1.00000
     21     -58.3926      1.00000
     22     -58.3899      1.00000
     23     -58.3645      1.00000
     24     -58.3640      1.00000
     25     -58.3391      1.00000
     26     -58.3329      1.00000
     27     -58.3289      1.00000
     28     -58.1266      1.00000
     29     -58.1238      1.00000
     30     -58.0983      1.00000
     31     -58.0899      1.00000
     32     -58.0691      1.00000
     33     -58.0580      1.00000
     34     -58.0307      1.00000
     35     -58.0287      1.00000
     36     -33.3131      1.00000
     37     -33.2905      1.00000
     38     -33.2788      1.00000
     39     -33.2609      1.00000
     40     -33.2578      1.00000
     41     -33.2554      1.00000
     42     -33.2338      1.00000
     43     -33.2293      1.00000
     44     -33.2099      1.00000
     45     -33.2086      1.00000
     46     -33.2053      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1842      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1598      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1325      1.00000
     57     -33.1224      1.00000
     58     -33.1181      1.00000
     59     -33.1163      1.00000
     60     -33.1132      1.00000
     61     -33.1086      1.00000
     62     -33.0986      1.00000
     63     -33.0920      1.00000
     64     -33.0908      1.00000
     65     -33.0861      1.00000
     66     -33.0830      1.00000
     67     -33.0722      1.00000
     68     -33.0696      1.00000
     69     -33.0695      1.00000
     70     -33.0646      1.00000
     71     -33.0640      1.00000
     72     -33.0523      1.00000
     73     -33.0510      1.00000
     74     -33.0489      1.00000
     75     -33.0453      1.00000
     76     -33.0391      1.00000
     77     -33.0374      1.00000
     78     -33.0333      1.00000
     79     -33.0295      1.00000
     80     -33.0272      1.00000
     81     -33.0227      1.00000
     82     -33.0226      1.00000
     83     -33.0146      1.00000
     84     -33.0109      1.00000
     85     -33.0072      1.00000
     86     -32.9994      1.00000
     87     -32.9974      1.00000
     88     -32.9922      1.00000
     89     -32.9914      1.00000
     90     -32.9872      1.00000
     91     -32.9780      1.00000
     92     -32.9708      1.00000
     93     -32.9664      1.00000
     94     -32.9594      1.00000
     95     -32.9573      1.00000
     96     -32.9483      1.00000
     97     -32.9479      1.00000
     98     -32.9432      1.00000
     99     -32.9418      1.00000
    100     -32.9357      1.00000
    101     -32.9304      1.00000
    102     -32.9232      1.00000
    103     -32.9181      1.00000
    104     -32.9151      1.00000
    105     -32.9130      1.00000
    106     -32.9047      1.00000
    107     -32.9033      1.00000
    108     -32.9002      1.00000
    109     -32.8885      1.00000
    110     -32.8866      1.00000
    111     -32.8841      1.00000
    112     -32.8808      1.00000
    113     -32.8779      1.00000
    114     -32.8694      1.00000
    115     -32.8638      1.00000
    116     -32.8581      1.00000
    117     -32.8562      1.00000
    118     -32.8493      1.00000
    119     -32.8442      1.00000
    120     -32.8185      1.00000
    121     -32.7910      1.00000
    122     -32.7711      1.00000
    123     -32.7691      1.00000
    124     -32.7640      1.00000
    125     -32.7157      1.00000
    126     -32.7135      1.00000
    127     -32.7005      1.00000
    128     -32.6932      1.00000
    129     -32.6922      1.00000
    130     -32.6834      1.00000
    131     -32.6780      1.00000
    132     -32.6746      1.00000
    133     -32.6712      1.00000
    134     -32.6619      1.00000
    135     -32.6368      1.00000
    136     -32.6305      1.00000
    137     -32.6143      1.00000
    138     -32.6006      1.00000
    139     -32.5703      1.00000
    140     -32.5635      1.00000
    141     -26.5805      1.00000
    142     -17.1675      1.00000
    143     -16.8088      1.00000
    144     -16.7989      1.00000
    145     -16.7681      1.00000
    146     -16.7017      1.00000
    147     -16.5829      1.00000
    148     -16.5726      1.00000
    149     -16.5224      1.00000
    150     -16.5001      1.00000
    151     -16.4674      1.00000
    152     -16.4274      1.00000
    153     -16.2788      1.00000
    154     -16.2364      1.00000
    155     -16.2200      1.00000
    156     -16.1220      1.00000
    157     -16.0984      1.00000
    158     -16.0510      1.00000
    159     -15.9787      1.00000
    160     -15.9694      1.00000
    161     -15.9610      1.00000
    162     -15.9528      1.00000
    163     -15.9516      1.00000
    164     -15.9454      1.00000
    165     -15.9088      1.00000
    166     -15.9070      1.00000
    167     -15.8974      1.00000
    168     -15.8826      1.00000
    169     -15.8725      1.00000
    170     -15.8650      1.00000
    171     -15.8553      1.00000
    172     -15.8470      1.00000
    173     -15.8409      1.00000
    174     -15.8300      1.00000
    175     -15.8107      1.00000
    176     -15.8065      1.00000
    177     -15.7807      1.00000
    178     -15.7514      1.00000
    179     -15.6975      1.00000
    180     -15.6669      1.00000
    181     -15.6596      1.00000
    182     -15.6475      1.00000
    183     -15.6396      1.00000
    184     -15.6323      1.00000
    185     -15.6286      1.00000
    186     -15.6057      1.00000
    187     -15.5779      1.00000
    188     -15.5609      1.00000
    189     -15.5547      1.00000
    190     -15.5433      1.00000
    191     -15.5306      1.00000
    192     -15.5267      1.00000
    193     -15.5156      1.00000
    194     -15.4982      1.00000
    195     -15.4833      1.00000
    196     -15.4760      1.00000
    197     -15.4653      1.00000
    198     -15.4585      1.00000
    199     -15.4467      1.00000
    200     -15.4379      1.00000
    201     -15.4288      1.00000
    202     -15.4110      1.00000
    203     -15.4005      1.00000
    204     -15.3718      1.00000
    205     -15.3467      1.00000
    206     -15.3331      1.00000
    207     -15.3026      1.00000
    208     -15.1694      1.00000
    209     -15.1067      1.00000
    210     -15.0717      1.00000
    211     -15.0430      1.00000
    212     -13.2822      1.00000
    213      -6.4736      1.00000
    214      -6.1015      1.00000
    215      -4.2988      1.00000
    216      -3.0488      1.00000
    217      -3.0156      1.00000
    218      -3.0140      1.00000
    219      -2.9837      1.00000
    220      -2.9779      1.00000
    221      -2.9671      1.00000
    222      -2.9657      1.00000
    223      -2.9555      1.00000
    224      -2.9229      1.00000
    225      -2.9037      1.00000
    226      -2.9013      1.00000
    227      -2.8875      1.00000
    228      -2.8485      1.00000
    229      -2.8461      1.00000
    230      -2.8411      1.00000
    231      -2.8018      1.00000
    232      -2.7699      1.00000
    233      -2.7474      1.00000
    234      -2.7313      1.00000
    235      -2.6409      1.00000
    236      -2.5131      1.00000
    237      -2.5012      1.00000
    238      -2.4303      1.00000
    239      -2.3733      1.00000
    240      -2.3698      1.00000
    241      -2.3244      1.00000
    242      -2.3186      1.00000
    243      -2.2629      1.00000
    244      -2.1698      1.00000
    245      -2.1481      1.00000
    246      -2.1339      1.00000
    247      -2.0920      1.00000
    248      -1.9842      1.00000
    249      -1.9796      1.00000
    250      -1.9778      1.00000
    251      -1.9325      1.00000
    252      -1.9293      1.00000
    253      -1.9205      1.00000
    254      -1.9118      1.00000
    255      -1.9062      1.00000
    256      -1.9022      1.00000
    257      -1.8873      1.00000
    258      -1.8816      1.00000
    259      -1.8652      1.00000
    260      -1.8573      1.00000
    261      -1.8311      1.00000
    262      -1.8114      1.00000
    263      -1.7818      1.00000
    264      -1.7776      1.00000
    265      -1.7612      1.00000
    266      -1.7429      1.00000
    267      -1.7182      1.00000
    268      -1.7107      1.00000
    269      -1.7017      1.00000
    270      -1.6635      1.00000
    271      -1.6512      1.00000
    272      -1.6407      1.00000
    273      -1.6391      1.00000
    274      -1.6082      1.00000
    275      -1.5949      1.00000
    276      -1.5749      1.00000
    277      -1.5641      1.00000
    278      -1.4598      1.00000
    279      -1.4372      1.00000
    280      -1.4231      1.00000
    281      -1.4125      1.00000
    282      -1.3610      1.00000
    283      -1.3543      1.00000
    284      -1.3189      1.00000
    285      -1.2959      1.00000
    286      -1.2917      1.00000
    287      -1.2609      1.00000
    288      -1.2550      1.00000
    289      -1.2305      1.00000
    290      -1.2233      1.00000
    291      -1.2165      1.00000
    292      -1.2113      1.00000
    293      -1.1826      1.00000
    294      -1.1740      1.00000
    295      -1.1554      1.00000
    296      -1.1472      1.00000
    297      -1.1280      1.00000
    298      -1.1258      1.00000
    299      -1.1088      1.00000
    300      -1.0999      1.00000
    301      -1.0827      1.00000
    302      -1.0782      1.00000
    303      -1.0630      1.00000
    304      -1.0554      1.00000
    305      -1.0379      1.00000
    306      -1.0212      1.00000
    307      -1.0194      1.00000
    308      -0.9945      1.00000
    309      -0.9734      1.00000
    310      -0.9553      1.00000
    311      -0.9526      1.00000
    312      -0.9492      1.00000
    313      -0.9484      1.00000
    314      -0.9124      1.00000
    315      -0.9078      1.00000
    316      -0.8997      1.00000
    317      -0.8395      1.00000
    318      -0.8177      1.00000
    319      -0.7972      1.00000
    320      -0.7553      1.00000
    321      -0.7128      1.00000
    322      -0.7092      1.00000
    323      -0.6320      1.00000
    324      -0.5979      1.00000
    325      -0.5484      1.00000
    326      -0.5283      1.00000
    327      -0.4908      1.00000
    328      -0.3454      1.00000
    329      -0.2862      1.00000
    330      -0.2362      1.00000
    331      -0.2195      1.00000
    332      -0.2016      1.00000
    333      -0.1665      1.00000
    334      -0.1357      1.00000
    335      -0.1251      1.00000
    336      -0.1023      1.00000
    337      -0.1010      1.00000
    338      -0.0851      1.00000
    339      -0.0669      1.00000
    340      -0.0464      1.00000
    341      -0.0402      1.00000
    342      -0.0343      1.00000
    343      -0.0262      1.00000
    344      -0.0157      1.00000
    345       0.0607      1.00000
    346       0.0720      1.00000
    347       0.1164      1.00000
    348       0.1421      1.00000
    349       0.1697      1.00000
    350       0.2877      1.00000
    351       0.3351      1.00000
    352       0.3535      1.00000
    353       0.3800      1.00000
    354       0.4025      1.00000
    355       0.4129      1.00000
    356       0.4454      1.00000
    357       0.4615      1.00000
    358       0.4900      1.00000
    359       0.4919      1.00000
    360       0.5385      1.00000
    361       0.5503      1.00000
    362       0.5595      1.00000
    363       0.5933      1.00000
    364       0.6289      1.00000
    365       0.6490      1.00000
    366       0.6671      1.00000
    367       0.6886      1.00000
    368       0.7167      1.00000
    369       0.7246      1.00000
    370       0.7487      1.00000
    371       0.7805      1.00000
    372       0.7999      1.00000
    373       0.8276      1.00000
    374       0.8446      1.00000
    375       0.9287      1.00000
    376       0.9350      1.00000
    377       0.9913      1.00000
    378       1.0337      1.00000
    379       1.0660      1.00000
    380       1.0769      1.00000
    381       1.0876      1.00000
    382       1.1344      1.00000
    383       1.1607      1.00000
    384       1.1835      1.00000
    385       1.1938      1.00000
    386       1.2212      1.00000
    387       1.2459      1.00000
    388       1.2642      1.00000
    389       1.2975      1.00000
    390       1.2983      1.00000
    391       1.3121      1.00000
    392       1.3239      1.00000
    393       1.3644      1.00000
    394       1.3700      1.00000
    395       1.3718      1.00000
    396       1.3912      1.00000
    397       1.3943      1.00000
    398       1.4003      1.00000
    399       1.4160      1.00000
    400       1.4231      1.00000
    401       1.4392      1.00000
    402       1.4454      1.00000
    403       1.4515      1.00000
    404       1.4856      1.00000
    405       1.5104      1.00000
    406       1.5462      1.00000
    407       1.5618      1.00000
    408       1.5913      1.00000
    409       1.6225      1.00000
    410       1.6481      1.00000
    411       1.6626      1.00000
    412       1.6778      1.00000
    413       1.7799      1.00000
    414       1.8630      1.00000
    415       1.9053      1.00000
    416       1.9425      1.00000
    417       1.9613      1.00000
    418       1.9754      1.00000
    419       1.9840      1.00000
    420       1.9901      1.00000
    421       2.0068      1.00000
    422       2.0262      1.00000
    423       2.0856      1.00000
    424       2.1317      1.00000
    425       2.1387      1.00000
    426       2.1582      1.00000
    427       5.0369      0.00000
    428       6.0198      0.00000
    429       6.3596      0.00000
    430       6.4566      0.00000
    431       6.7504      0.00000
    432       6.8925      0.00000
    433       6.9075      0.00000
    434       6.9260      0.00000
    435       6.9498      0.00000
    436       6.9594      0.00000
    437       6.9666      0.00000
    438       6.9769      0.00000
    439       6.9916      0.00000
    440       7.0578      0.00000
    441       7.0893      0.00000
    442       7.0946      0.00000
    443       7.1005      0.00000
    444       7.1123      0.00000
    445       7.1155      0.00000
    446       7.1326      0.00000
    447       7.1383      0.00000
    448       7.1533      0.00000
    449       7.1550      0.00000
    450       7.1752      0.00000
    451       7.1894      0.00000
    452       7.1983      0.00000
    453       7.2088      0.00000
    454       7.2270      0.00000
    455       7.2621      0.00000
    456       7.2669      0.00000
    457       7.2738      0.00000
    458       7.2763      0.00000
    459       7.2899      0.00000
    460       7.3058      0.00000
    461       7.3248      0.00000
    462       7.3528      0.00000
    463       7.3603      0.00000
    464       7.3887      0.00000
    465       7.3983      0.00000
    466       7.4258      0.00000
    467       7.4324      0.00000
    468       7.4413      0.00000
    469       7.4664      0.00000
    470       7.4711      0.00000
    471       7.4875      0.00000
    472       7.5089      0.00000
    473       7.5115      0.00000
    474       7.5399      0.00000
    475       7.5542      0.00000
    476       7.5614      0.00000
    477       7.5751      0.00000
    478       7.5955      0.00000
    479       7.6044      0.00000
    480       7.6095      0.00000
    481       7.6219      0.00000
    482       7.6274      0.00000
    483       7.6645      0.00000
    484       7.6741      0.00000
    485       7.6903      0.00000
    486       7.7196      0.00000
    487       7.7379      0.00000
    488       7.7634      0.00000
    489       7.7793      0.00000
    490       7.8679      0.00000
    491       7.8747      0.00000
    492       7.8795      0.00000
    493       7.8859      0.00000
    494       7.9107      0.00000
    495       7.9180      0.00000
    496       7.9523      0.00000
    497       7.9626      0.00000
    498       7.9666      0.00000
    499       7.9816      0.00000
    500       7.9928      0.00000
    501       8.0173      0.00000
    502       8.0417      0.00000
    503       8.0575      0.00000
    504       8.1059      0.00000
    505       8.1687      0.00000
    506       8.2444      0.00000
    507       8.2815      0.00000
    508       8.2875      0.00000
    509       8.3016      0.00000
    510       8.3429      0.00000
    511       8.3446      0.00000
    512       8.3792      0.00000
    513       8.3827      0.00000
    514       8.3875      0.00000
    515       8.4077      0.00000
    516       8.4287      0.00000
    517       8.4594      0.00000
    518       8.4746      0.00000
    519       8.4829      0.00000
    520       8.5045      0.00000
    521       8.5760      0.00000
    522       8.5951      0.00000
    523       8.5964      0.00000
    524       8.6547      0.00000
    525       8.6600      0.00000
    526       8.7337      0.00000
    527       8.8288      0.00000
    528       8.8457      0.00000
    529       8.8784      0.00000
    530       8.9021      0.00000
    531       8.9500      0.00000
    532       8.9835      0.00000
    533       9.0098      0.00000
    534       9.0281      0.00000
    535       9.0554      0.00000
    536       9.1121      0.00000
    537       9.1542      0.00000
    538       9.1917      0.00000
    539       9.1945      0.00000
    540       9.2215      0.00000
    541       9.2332      0.00000
    542       9.2626      0.00000
    543       9.2735      0.00000
    544       9.3511      0.00000
    545       9.3628      0.00000
    546       9.4981      0.00000
    547       9.5305      0.00000
    548       9.6912      0.00000
    549       9.7128      0.00000
    550       9.7859      0.00000
    551       9.8224      0.00000
    552       9.8247      0.00000
    553       9.8509      0.00000
    554       9.8887      0.00000
    555       9.9009      0.00000
    556       9.9192      0.00000
    557       9.9377      0.00000
    558       9.9631      0.00000
    559       9.9834      0.00000
    560      10.0124      0.00000
    561      10.0644      0.00000
    562      10.0674      0.00000
    563      10.0945      0.00000
    564      10.1438      0.00000
    565      10.1600      0.00000
    566      10.1972      0.00000
    567      10.2142      0.00000
    568      10.2284      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.135   0.021   0.009  -0.001  -0.028  -0.010   0.001
-19.135   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.021   0.013 -23.107   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.156  -0.001  -0.030   7.545   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.545   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.009  -0.314   0.030  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.006  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.018  -0.001   0.062  -0.002  -0.002  -0.016
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.452  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.007
 -0.003  -0.047   0.006   0.002   0.020   0.030   0.010   0.045   3.163  -0.071   0.081   0.585   0.177  -1.888   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.298  -0.599  -0.052  -1.330   0.042  -2.674   0.373
 -0.015  -0.293   0.043   0.018  -0.002   0.213   0.058  -0.010   0.081  -0.599   8.543   0.055   0.521  -0.057   0.369  -5.564
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.055   3.256   0.061  -0.373   0.031  -0.038
 -0.032  -0.314   0.093   0.062  -0.003   0.452   0.301  -0.014   0.177  -1.330   0.521   0.061  10.448  -0.121   0.865  -0.360
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.888   0.042  -0.057  -0.373  -0.121   1.132  -0.027   0.039
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.674   0.369   0.031   0.865  -0.027   1.690  -0.242
  0.014   0.193  -0.036  -0.016   0.002  -0.132  -0.035   0.007  -0.056   0.373  -5.564  -0.038  -0.360   0.039  -0.242   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.374   0.031  -0.038  -2.068  -0.040   0.242  -0.019   0.027
  0.027   0.197  -0.079  -0.055   0.003  -0.286  -0.208   0.009  -0.121   0.862  -0.361  -0.040  -6.926   0.084  -0.579   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.327   1.770  10.348
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.191
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.611  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.625  10.170
   29        2.230   6.321   1.626  10.177
   30        2.231   6.302   1.678  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.817 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000  -0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000  -0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1187: real time    0.1189
    FORLOC:  cpu time    0.0335: real time    0.0335
    FORHF :  cpu time  112.3925: real time  115.8857
    FORNL :  cpu time    0.8237: real time    0.8240
    STRESS:  cpu time    2.3686: real time    2.3692
    FORCOR:  cpu time    0.3431: real time    0.3433
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.41317-21477.59583-14972.10554   210.88659   312.53992   304.31237
  Hartree  7279.15211  7280.55733 11516.77853    88.76585   194.23789   189.84761
  E(xc)   -3311.04453 -3311.05065 -3309.94390     0.37566     0.23027     0.21986
  Local     -84.96096   -85.77016-10774.05749  -276.25894  -498.70875  -486.33289
  n-local -1039.51846 -1039.43173 -1036.41313    -2.49697    -2.46956    -2.47008
  augment  2306.35868  2306.31064  2302.12703    -1.31517     0.28947     0.28770
  Kinetic 15836.41508 15836.28544 15789.52493   -19.27716    -4.00588    -3.74530
  Fock    -2681.58014 -2681.40688 -2681.29965    -0.66475    -1.04754    -1.02946
  -------------------------------------------------------------------------------------
  Total      -2.34816    -2.85862     3.85401     0.01510     1.06582     1.08982
  in kB      -3.06409    -3.73017     5.02905     0.01971     1.39078     1.42209
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.113E+02 0.882E+02 -.383E+01   0.113E+02 -.890E+02 0.412E+01   0.918E-01 -.267E+01 -.538E+00   0.445E-02 0.160E-02 0.111E-02
   0.151E+02 -.192E+03 0.166E+02   -.152E+02 0.189E+03 -.181E+02   -.572E-01 -.206E+01 -.158E+01   -.434E-02 0.170E-03 -.882E-03
   0.191E+03 -.155E+02 -.178E+02   -.188E+03 0.157E+02 0.194E+02   0.202E+01 0.429E-01 0.155E+01   0.168E-02 -.289E-02 0.146E-02
   0.310E+02 0.533E+02 0.209E+01   -.311E+02 -.533E+02 -.208E+01   0.606E-01 -.797E-02 0.104E+00   -.530E-02 -.107E-02 0.184E-03
   0.444E+02 -.447E+02 0.524E+00   -.441E+02 0.445E+02 -.541E+00   0.332E+00 -.285E+00 0.374E-01   -.632E-03 -.226E-02 -.132E-04
   -.894E+02 0.105E+02 0.217E+01   0.902E+02 -.105E+02 -.258E+01   0.259E+01 -.392E-01 0.490E+00   0.208E-02 -.379E-02 0.171E-02
   -.176E+02 0.157E+02 0.849E+00   0.179E+02 -.160E+02 -.839E+00   0.300E+00 -.302E+00 0.374E-01   0.597E-03 -.535E-02 -.373E-03
   -.527E+02 -.303E+02 -.108E+01   0.527E+02 0.304E+02 0.104E+01   0.446E-01 0.202E-01 -.505E-01   -.122E-02 0.217E-02 0.343E-02
   0.147E+02 0.101E+02 -.294E+03   -.152E+02 -.935E+01 0.292E+03   -.363E+00 0.152E+01 -.155E+01   -.216E-02 -.483E-02 0.147E-02
   -.121E+01 0.793E+02 -.148E+03   0.106E+01 -.812E+02 0.150E+03   -.617E-01 -.168E+01 0.118E+01   0.286E-02 -.666E-02 0.355E-02
   -.537E+00 -.105E+03 -.413E+02   0.287E+00 0.102E+03 0.403E+02   -.227E+00 -.232E+01 -.136E+00   0.258E-04 -.388E-02 -.165E-02
   0.456E+02 -.302E+02 -.447E+02   -.456E+02 0.302E+02 0.450E+02   -.152E+00 0.154E-01 0.145E+00   -.687E-03 0.349E-02 -.259E-02
   0.431E+02 0.295E+02 -.618E+02   -.433E+02 -.296E+02 0.615E+02   -.111E-01 -.154E+00 -.339E+00   0.349E-02 -.508E-03 -.371E-02
   0.233E+02 0.466E+01 -.181E+02   -.232E+02 -.466E+01 0.180E+02   0.751E-02 -.959E-01 -.234E-01   -.297E-02 -.236E-03 -.503E-03
   -.474E+02 -.210E+02 -.297E+02   0.473E+02 0.210E+02 0.302E+02   0.667E-02 -.155E-01 0.346E+00   0.507E-02 -.927E-03 -.539E-02
   -.203E+02 0.219E+02 -.321E+02   0.205E+02 -.220E+02 0.319E+02   0.160E+00 -.129E+00 -.115E+00   0.418E-02 -.771E-03 -.987E-03
   -.250E+02 -.488E-01 -.104E+02   0.250E+02 0.718E-01 0.105E+02   -.102E+00 -.107E+00 0.138E+00   0.168E-02 -.154E-02 0.552E-02
   0.297E+02 -.304E+02 -.363E+00   -.289E+02 0.296E+02 0.364E+00   0.601E+00 -.611E+00 -.397E-01   0.343E-02 0.799E-03 -.157E-02
   -.119E+01 0.192E+02 0.572E+01   0.648E+00 -.183E+02 -.531E+01   -.945E+00 0.593E+00 0.281E+00   -.293E-02 -.119E-02 -.149E-02
   0.240E+02 -.494E+01 -.544E+01   -.240E+02 0.489E+01 0.542E+01   0.985E-01 -.127E+00 0.612E-01   -.329E-02 -.628E-02 -.251E-02
   0.631E+01 -.235E+02 0.417E+01   -.627E+01 0.235E+02 -.412E+01   0.133E+00 -.689E-01 -.162E+00   0.928E-03 0.409E-02 0.476E-03
   0.232E+01 0.226E+02 0.180E+02   -.244E+01 -.224E+02 -.178E+02   -.155E+00 0.171E+00 0.172E+00   0.760E-03 -.253E-02 -.832E-03
   0.195E+01 -.637E+00 0.553E-01   -.183E+01 0.518E+00 -.401E-01   0.110E+00 -.448E-01 0.174E-01   -.579E-02 0.131E-02 0.446E-03
   -.179E+02 -.836E+00 -.567E+01   0.170E+02 0.141E+01 0.527E+01   -.618E+00 0.811E+00 -.281E+00   0.270E-02 0.129E-02 -.911E-02
   -.268E+01 0.320E+01 0.117E+00   0.290E+01 -.345E+01 -.116E+00   0.140E+00 -.201E+00 -.128E-02   0.359E-02 0.536E-02 -.479E-03
   -.213E+02 -.232E+01 -.176E+02   0.211E+02 0.239E+01 0.174E+02   -.156E+00 0.435E-01 -.154E+00   -.625E-02 0.520E-02 0.237E-02
   -.112E+02 -.154E+02 0.294E+03   0.104E+02 0.159E+02 -.291E+03   -.147E+01 0.309E+00 0.148E+01   0.370E-03 -.447E-02 -.170E-03
   0.204E+02 0.487E+02 0.306E+02   -.204E+02 -.487E+02 -.311E+02   0.356E-01 0.181E-01 -.357E+00   0.352E-04 0.345E-02 -.328E-02
   0.290E+02 -.461E+02 0.455E+02   -.290E+02 0.461E+02 -.457E+02   -.478E-01 0.968E-01 -.125E+00   -.116E-02 -.907E-03 -.165E-02
   0.109E+03 0.515E+00 0.405E+02   -.106E+03 -.288E+00 -.395E+02   0.244E+01 0.223E+00 0.932E-01   0.552E-03 0.265E-02 -.313E-02
   -.676E+00 0.250E+02 0.100E+02   0.671E+00 -.250E+02 -.100E+02   0.121E+00 0.507E-01 -.134E+00   0.682E-04 -.811E-04 -.119E-02
   -.526E+01 -.248E+02 0.177E+02   0.526E+01 0.246E+02 -.177E+02   0.426E-01 -.127E+00 0.510E-02   -.513E-03 -.129E-02 0.271E-02
   -.821E+02 0.184E+01 0.147E+03   0.840E+02 -.169E+01 -.148E+03   0.166E+01 0.762E-01 -.124E+01   0.466E-02 0.497E-02 0.247E-02
   -.215E+02 0.204E+02 0.319E+02   0.216E+02 -.206E+02 -.318E+02   0.260E+00 -.184E+00 0.722E-01   -.238E-03 -.956E-03 -.109E-03
   -.296E+02 -.396E+02 0.628E+02   0.297E+02 0.397E+02 -.625E+02   0.140E+00 0.102E+00 0.396E+00   0.234E-02 0.161E-02 -.556E-03
   0.949E+01 0.920E+01 -.135E+03   -.983E+01 -.833E+01 0.139E+03   0.291E+00 -.780E+00 -.362E+01   -.303E-03 0.516E-02 0.320E-02
   0.121E+01 0.921E+02 0.769E+02   -.132E+01 -.101E+03 -.839E+02   0.969E-01 0.789E+01 0.619E+01   -.116E-02 -.220E-02 -.331E-02
   0.905E+01 -.372E+02 0.678E+02   -.902E+01 0.349E+02 -.760E+02   -.291E-01 0.208E+01 0.722E+01   -.109E-02 0.613E-02 0.231E-02
   0.507E+02 -.410E+01 0.631E+02   -.518E+02 0.407E+01 -.706E+02   0.102E+01 0.214E-01 0.657E+01   -.133E-03 -.276E-02 -.189E-02
   0.115E+02 0.182E+02 0.860E+02   -.113E+02 -.188E+02 -.932E+02   -.220E+00 0.528E+00 0.627E+01   -.278E-02 -.974E-03 -.899E-03
   0.794E+01 -.997E+01 0.883E+02   -.705E+01 0.978E+01 -.956E+02   -.776E+00 0.167E+00 0.643E+01   -.402E-02 0.579E-03 -.768E-03
   -.314E+02 0.465E+01 0.728E+02   0.314E+02 -.471E+01 -.798E+02   -.124E-01 0.500E-01 0.606E+01   -.535E-03 -.478E-03 -.270E-02
   -.108E+02 0.141E+02 0.941E+02   0.109E+02 -.147E+02 -.102E+03   -.131E-01 0.571E+00 0.644E+01   0.643E-04 -.342E-02 0.110E-02
   -.149E+02 -.120E+02 0.926E+02   0.144E+02 0.118E+02 -.100E+03   0.406E+00 0.123E+00 0.663E+01   0.570E-03 0.139E-02 0.964E-03
   0.182E+03 0.792E+02 -.649E+01   -.222E+03 -.116E+03 0.175E+01   0.352E+02 0.318E+02 0.411E+01   0.282E-02 -.208E-02 0.462E-02
   -.262E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.667E+00 0.165E+02 -.110E+02   0.239E-02 -.224E-02 -.238E-02
   -.131E+01 0.541E+02 -.744E+02   0.147E+01 -.639E+02 0.795E+02   -.143E+00 0.848E+01 -.443E+01   0.120E-02 -.296E-04 -.106E-02
   0.632E+02 -.303E+02 -.121E+03   -.657E+02 0.296E+02 0.129E+03   0.218E+01 0.615E+00 -.685E+01   0.479E-03 0.366E-02 0.298E-02
   0.839E+02 0.379E+02 -.122E+03   -.870E+02 -.374E+02 0.129E+03   0.272E+01 -.478E+00 -.622E+01   0.670E-03 -.106E-02 -.384E-03
   0.185E+02 0.816E+01 -.100E+03   -.193E+02 -.896E+01 0.108E+03   0.636E+00 0.699E+00 -.643E+01   -.515E-03 0.842E-03 0.230E-02
   -.337E+02 -.234E+02 -.108E+03   0.325E+02 0.240E+02 0.115E+03   0.102E+01 -.486E+00 -.670E+01   0.676E-03 -.264E-02 -.664E-03
   -.185E+02 0.282E+02 -.102E+03   0.174E+02 -.289E+02 0.109E+03   0.928E+00 0.613E+00 -.599E+01   0.933E-03 0.765E-03 0.816E-03
   -.154E+02 0.356E+01 -.106E+03   0.156E+02 -.426E+01 0.114E+03   -.112E+00 0.610E+00 -.677E+01   -.157E-02 0.173E-03 0.604E-03
   -.966E+01 -.963E+01 0.137E+03   0.876E+01 0.994E+01 -.141E+03   0.779E+00 -.267E+00 0.383E+01   0.145E-03 0.191E-02 0.385E-02
   -.598E+01 0.317E+02 -.710E+02   0.621E+01 -.317E+02 0.778E+02   -.206E+00 0.295E-01 -.592E+01   0.155E-02 0.435E-03 -.262E-03
   0.471E+01 -.492E+02 -.624E+02   -.477E+01 0.503E+02 0.698E+02   0.543E-01 -.931E+00 -.646E+01   -.674E-03 0.238E-02 0.391E-03
   0.351E+02 -.920E+01 -.673E+02   -.325E+02 0.919E+01 0.755E+02   -.231E+01 0.134E-01 -.718E+01   -.129E-02 -.317E-03 -.629E-03
   0.117E+02 0.156E+02 -.928E+02   -.114E+02 -.152E+02 0.100E+03   -.195E+00 -.383E+00 -.668E+01   0.784E-03 0.457E-03 0.943E-03
   0.112E+02 -.860E+01 -.889E+02   -.111E+02 0.774E+01 0.963E+02   -.530E-01 0.748E+00 -.650E+01   -.104E-02 0.186E-02 -.922E-03
   -.937E+02 -.114E+01 -.754E+02   0.103E+03 0.126E+01 0.824E+02   -.812E+01 -.969E-01 -.607E+01   -.357E-03 0.147E-02 0.295E-03
   -.162E+02 0.115E+02 -.956E+02   0.171E+02 -.116E+02 0.103E+03   -.761E+00 0.895E-01 -.659E+01   -.831E-03 0.105E-02 0.559E-03
   -.175E+02 -.109E+02 -.865E+02   0.180E+02 0.107E+02 0.937E+02   -.449E+00 0.233E+00 -.633E+01   -.582E-03 0.218E-03 0.969E-03
   -.831E+02 -.183E+03 0.239E+01   0.120E+03 0.223E+03 0.246E+01   -.321E+02 -.350E+02 -.421E+01   0.160E-02 -.346E-02 0.407E-02
   0.226E+02 0.345E+02 0.108E+03   -.231E+02 -.334E+02 -.116E+03   0.374E+00 -.976E+00 0.671E+01   -.137E-02 -.330E-02 0.391E-03
   0.295E+02 -.638E+02 0.121E+03   -.287E+02 0.663E+02 -.129E+03   -.665E+00 -.220E+01 0.685E+01   -.201E-03 -.101E-03 -.414E-04
   -.506E+02 0.171E+01 0.733E+02   0.601E+02 -.193E+01 -.783E+02   -.826E+01 0.194E+00 0.436E+01   0.185E-03 -.960E-03 0.908E-03
   -.442E+01 0.144E+02 0.106E+03   0.524E+01 -.145E+02 -.114E+03   -.719E+00 0.620E-01 0.678E+01   0.174E-03 -.498E-02 0.130E-02
   -.933E+01 -.184E+02 0.101E+03   0.103E+02 0.191E+02 -.109E+03   -.820E+00 -.614E+00 0.651E+01   -.222E-02 0.321E-03 -.123E-02
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.715E+00 0.110E+02   0.145E-02 -.604E-03 -.501E-03
   -.292E+02 0.187E+02 0.103E+03   0.300E+02 -.177E+02 -.110E+03   -.710E+00 -.884E+00 0.606E+01   -.917E-03 -.733E-03 0.125E-02
   -.384E+02 -.847E+02 0.120E+03   0.380E+02 0.879E+02 -.127E+03   0.392E+00 -.281E+01 0.611E+01   0.405E-02 -.105E-02 0.412E-03
   0.196E+01 -.475E+02 0.171E+03   -.111E+01 0.491E+02 -.181E+03   -.742E+00 -.140E+01 0.841E+01   0.718E-03 0.526E-02 -.221E-02
   -.141E+02 0.338E+02 0.162E+03   0.160E+02 -.335E+02 -.170E+03   -.161E+01 -.280E+00 0.664E+01   0.455E-02 -.102E-02 0.949E-03
   0.118E+02 0.587E-01 0.104E+03   -.120E+02 0.356E+00 -.110E+03   0.145E+00 -.360E+00 0.540E+01   0.657E-03 0.788E-03 -.329E-02
   0.335E+02 -.219E+02 0.125E+03   -.357E+02 0.220E+02 -.133E+03   0.197E+01 -.447E-01 0.706E+01   -.101E-02 -.219E-03 -.578E-04
   0.374E+02 0.149E+02 0.106E+03   -.399E+02 -.144E+02 -.113E+03   0.215E+01 -.505E+00 0.567E+01   -.202E-03 0.168E-02 -.767E-03
   -.115E+01 0.270E+01 0.102E+03   0.942E+00 -.280E+01 -.109E+03   0.186E+00 0.842E-01 0.603E+01   -.907E-03 0.293E-02 0.157E-02
   -.176E+02 -.316E+02 0.157E+03   0.167E+02 0.328E+02 -.166E+03   0.723E+00 -.986E+00 0.761E+01   0.927E-03 -.180E-03 0.134E-03
   -.492E+00 0.309E+02 0.128E+03   -.137E+01 -.316E+02 -.134E+03   0.163E+01 0.583E+00 0.555E+01   -.169E-02 -.126E-02 -.219E-03
   -.846E+01 0.888E+00 0.113E+03   0.837E+01 -.887E+00 -.121E+03   0.797E-01 0.795E-03 0.674E+01   0.486E-03 0.440E-03 -.805E-03
   -.199E+02 -.785E+01 -.133E+03   0.213E+02 0.837E+01 0.148E+03   -.128E+01 -.456E+00 -.128E+02   0.148E-02 -.344E-03 -.393E-02
   0.619E+01 0.650E+01 -.741E+02   -.608E+01 -.592E+01 0.789E+02   -.990E-01 -.497E+00 -.424E+01   -.746E-03 -.119E-03 0.153E-02
   0.120E+02 0.509E+01 -.886E+02   -.120E+02 -.633E+01 0.949E+02   0.435E-01 0.108E+01 -.544E+01   -.231E-02 0.489E-02 0.857E-04
   0.220E+02 -.684E+01 -.917E+02   -.229E+02 0.707E+01 0.998E+02   0.774E+00 -.193E+00 -.709E+01   0.548E-03 -.142E-02 0.252E-02
   -.469E+01 0.760E+01 -.914E+02   0.516E+01 -.740E+01 0.981E+02   -.401E+00 -.166E+00 -.583E+01   -.385E-02 0.833E-04 0.338E-02
   -.473E+01 -.250E+01 -.993E+02   0.507E+01 0.235E+01 0.107E+03   -.292E+00 0.133E+00 -.652E+01   -.215E-02 -.102E-03 0.500E-03
   0.184E+01 -.147E+02 -.642E+02   -.209E+01 0.162E+02 0.690E+02   0.218E+00 -.122E+01 -.421E+01   0.932E-05 -.603E-03 0.187E-02
   -.480E+01 0.104E+02 -.103E+03   0.480E+01 -.108E+02 0.110E+03   -.310E-02 0.396E+00 -.658E+01   0.988E-03 -.739E-04 -.145E-02
   -.641E+01 -.154E+02 -.116E+03   0.626E+01 0.169E+02 0.125E+03   0.129E+00 -.126E+01 -.783E+01   -.405E-03 0.114E-02 -.259E-03
   0.473E+02 -.309E+01 -.170E+03   -.489E+02 0.229E+01 0.180E+03   0.147E+01 0.690E+00 -.835E+01   0.439E-03 -.100E-02 0.135E-02
   0.297E+02 0.167E+02 -.158E+03   -.307E+02 -.158E+02 0.166E+03   0.863E+00 -.779E+00 -.762E+01   0.648E-03 -.223E-02 0.158E-02
   0.230E+02 -.326E+02 -.123E+03   -.232E+02 0.348E+02 0.131E+03   0.227E+00 -.195E+01 -.693E+01   -.458E-03 -.144E-02 0.773E-03
   0.693E+00 -.125E+02 -.103E+03   -.119E+01 0.128E+02 0.109E+03   0.443E+00 -.205E+00 -.532E+01   -.159E-02 -.116E-02 -.734E-03
   -.161E+01 0.875E+01 -.113E+03   0.170E+01 -.869E+01 0.120E+03   -.741E-01 -.540E-01 -.670E+01   -.417E-03 -.299E-04 0.290E-02
   -.559E+00 0.562E+00 -.103E+03   0.416E+00 -.333E+00 0.110E+03   0.122E+00 -.199E+00 -.611E+01   0.667E-03 -.281E-02 0.940E-03
   -.324E+02 0.132E+02 -.162E+03   0.320E+02 -.150E+02 0.170E+03   0.351E+00 0.156E+01 -.666E+01   0.223E-02 -.274E-02 0.364E-03
   -.316E+02 -.465E+00 -.128E+03   0.323E+02 0.235E+01 0.135E+03   -.620E+00 -.165E+01 -.558E+01   -.884E-03 -.131E-02 0.411E-03
   -.131E+02 -.361E+02 -.106E+03   0.124E+02 0.385E+02 0.112E+03   0.611E+00 -.209E+01 -.566E+01   -.283E-02 -.109E-02 0.831E-03
   0.724E+01 0.199E+02 0.134E+03   -.775E+01 -.215E+02 -.149E+03   0.453E+00 0.133E+01 0.128E+02   -.155E-02 0.193E-02 -.518E-03
   0.171E+02 -.268E+01 0.649E+02   -.188E+02 0.300E+01 -.698E+02   0.149E+01 -.277E+00 0.428E+01   0.117E-02 -.165E-02 -.374E-03
   0.593E+01 -.206E+02 0.920E+02   -.606E+01 0.214E+02 -.100E+03   0.112E+00 -.735E+00 0.707E+01   -.381E-03 0.273E-02 -.278E-02
   -.534E+01 -.115E+02 0.884E+02   0.659E+01 0.115E+02 -.946E+02   -.109E+01 0.267E-01 0.539E+01   0.238E-02 0.287E-02 -.367E-02
   0.191E+02 0.715E+01 0.116E+03   -.209E+02 -.701E+01 -.125E+03   0.160E+01 -.115E+00 0.774E+01   0.131E-02 -.558E-03 -.433E-03
   0.902E+00 0.539E+01 0.991E+02   -.581E+00 -.578E+01 -.107E+03   -.272E+00 0.338E+00 0.653E+01   -.311E-02 0.269E-02 -.214E-02
   -.547E+01 -.605E+01 0.733E+02   0.480E+01 0.592E+01 -.781E+02   0.582E+00 0.115E+00 0.418E+01   -.758E-03 0.461E-02 -.161E-02
   -.807E+01 0.572E+01 0.103E+03   0.823E+01 -.579E+01 -.111E+03   -.134E+00 0.597E-01 0.660E+01   -.125E-02 0.229E-02 0.559E-03
   -.886E+01 0.479E+01 0.908E+02   0.879E+01 -.524E+01 -.975E+02   0.611E-01 0.394E+00 0.577E+01   0.625E-03 -.894E-03 0.278E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.277E+02 -.495E+00   0.144E-12 -.313E-12 -.867E-12   -.108E+02 0.111E+02 0.728E-01   -.439E-03 -.676E-02 0.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02288      5.49245      2.37743        -0.003306     -0.003951     -0.005839
      0.01299      9.19711      2.42639         0.006621      0.004264     -0.004664
      4.03676      1.89528      2.34678         0.001451      0.003463      0.000557
      3.79116      5.65538      2.39351         0.004923     -0.008031     -0.003192
      3.79962      9.43253      2.38980        -0.002216      0.006419      0.001900
      7.73413      1.89208      2.39620         0.002195     -0.001137     -0.002194
      7.58530      5.64899      2.39138        -0.003216     -0.001368     -0.000618
      7.57832      9.44523      2.38661        -0.003555      0.002762     -0.005898
     11.27843      0.04086      9.31508        -0.000362      0.008227     -0.005483
     11.29906      3.59745      0.06794        -0.001691      0.001180     -0.000016
     -0.01425      7.46394     -0.01352         0.003934     -0.009300     -0.001265
      3.77743     -0.00112     -0.00741        -0.001052      0.000957      0.000141
      3.76931      3.77601      9.56066         0.002376     -0.000738     -0.004853
      3.78432      7.55045      0.00392        -0.000412     -0.000081     -0.004797
      7.53290      0.00596      0.00120         0.001933     -0.006474     -0.004540
      7.56249      3.77144     -0.00983        -0.004128     -0.001422     -0.007582
      7.55089      7.55049      0.01105        -0.002091      0.005857     -0.000155
      1.95953     11.26629      7.17713        -0.001925     -0.001380      0.003901
      1.83498      3.87796      7.25357         0.009252     -0.003610      0.001703
      1.89814      7.56406      7.21000        -0.000279      0.009074      0.002731
      5.66088      0.00947      7.14203        -0.001728      0.000718     -0.001438
      5.64925      3.80020      7.19042        -0.002302      0.006719      0.008586
      5.67625      7.55445      7.17976        -0.000991     -0.008629      0.002226
      9.34604      0.06350      7.10230         0.002601      0.006773      0.005848
      9.43889      3.78087      7.17775        -0.003099      0.003671      0.004174
      9.42800      7.56982      7.16629        -0.002236      0.004642     -0.001878
      1.86921      1.94536      5.03872         0.011462      0.006117     -0.002313
      1.90732      5.69147      4.77577         0.001028     -0.007419      0.008366
      1.90694      9.44650      4.78370         0.005125      0.008116      0.001255
      5.77552      1.91930      4.79113         0.006248     -0.003025      0.005520
      5.68394      5.67392      4.76891        -0.003512      0.002674      0.006954
      5.67822      9.43703      4.77268        -0.006417      0.003097      0.004345
      9.63707      1.92710      4.70517        -0.008397     -0.002648      0.002711
      9.46860      5.66214      4.78634         0.002659      0.005605     -0.002342
      9.45470      9.45861      4.79846         0.000548     -0.005576      0.001328
     11.28923      1.79788      0.10340        -0.000552     -0.014977      0.001728
     -0.00912      5.70699      0.35831        -0.001116      0.007069     -0.002368
     -0.00859      9.65458      0.64344        -0.003212     -0.000037      0.003998
      3.79234      1.88846      0.36709         0.000357     -0.000401      0.000684
      3.78750      5.67288      0.41694        -0.001641      0.005270      0.002488
      3.82122      9.44206      0.41705        -0.002525     -0.001739      0.001548
      7.59854      1.89017      0.40427         0.001775     -0.003677      0.002998
      7.56427      5.67317      0.41123         0.002573      0.003671      0.003530
      7.52952      9.44245      0.41130         0.001616     -0.004741      0.000728
      0.51421      0.53713      2.30517        -0.001497     -0.006253      0.004609
      0.06464      3.78484      1.90363         0.002220      0.003988      0.008870
      0.01558      7.49588      2.00084        -0.000309     -0.007683     -0.002620
      3.74637      0.02179      1.96507         0.001238     -0.001710      0.000434
      3.73416      3.75925      1.97640         0.000527     -0.000816      0.000475
      3.76365      7.55885      1.98862         0.000455     -0.003141     -0.000026
      7.56599      0.00307      1.96294         0.002485      0.002596      0.000916
      7.58259      3.77982      1.97931         0.002547     -0.003338      0.003454
      7.58089      7.56026      1.98870        -0.000926     -0.003032      0.001890
      0.11524      1.93465      4.66071        -0.003924      0.003757      0.000580
      0.02233      5.62654      4.37416        -0.002728      0.000441      0.001286
      0.02012      9.43255      4.40997         0.002430      0.000565      0.001675
      3.56551      1.91455      4.12347         0.007114      0.000478     -0.005382
      3.79057      5.69733      4.36731        -0.003517      0.002937     -0.003604
      3.78796      9.40530      4.36048        -0.003146     -0.000044     -0.000511
      7.52776      1.91709      4.42457        -0.007385      0.001161      0.000689
      7.55917      5.66006      4.36746         0.002918      0.001186      0.000368
      7.55813      9.44023      4.36118         0.001821      0.000045     -0.000696
      1.36105      1.37873      2.45256         0.005362      0.001592      0.005493
      1.90825      5.66042      2.81459         0.003782     -0.000401     -0.001836
      1.88645      9.48563      2.81145        -0.000373     -0.001649      0.002078
      5.73771      1.89183      2.78136        -0.003663     -0.000783      0.001433
      5.67228      5.65297      2.79017        -0.000615     -0.001723     -0.000073
      5.67159      9.46575      2.78969         0.004072     -0.001412      0.001001
      9.44236      1.84313      2.87122         0.000824     -0.001033      0.000801
      9.45375      5.64469      2.79917        -0.000039     -0.001644      0.002030
      9.47182      9.50350      2.80023        -0.007634     -0.001247      0.001102
      1.95117     -0.00587      5.22872        -0.001725     -0.008612     -0.003202
      1.95448      3.83189      5.26622         0.000162      0.005110     -0.000472
      1.89429      7.55879      5.21213        -0.000460      0.003098     -0.002776
      5.60704      0.01785      5.16998         0.001228      0.003823     -0.002260
      5.60265      3.78509      5.18207         0.000943     -0.006131     -0.001911
      5.67378      7.55630      5.19235         0.000531     -0.002541      0.000163
      9.44128      0.02402      5.16549         0.000381     -0.000914     -0.005062
      9.43928      3.78908      5.19413        -0.000776      0.004438      0.001094
      9.45291      7.55609      5.18322        -0.000175      0.002250     -0.000901
      1.95217      1.90264      6.86759        -0.000376      0.000658      0.004822
      1.88203      5.70842      6.81242        -0.002466      0.002438     -0.001176
      1.92315      9.42687      6.78137        -0.002161     -0.003180     -0.005662
      5.64598      1.90525      6.74529         0.000656      0.003360     -0.005747
      5.68548      5.67189      6.75851        -0.001621      0.006943     -0.002187
      5.68267      9.44091      6.74951         0.000604     -0.004001      0.002092
      9.43132      1.90277      6.79748         0.000565      0.006078     -0.000446
      9.44169      5.68297      6.76232         0.000847     -0.004175     -0.000569
      9.40297      9.44358      6.73959        -0.002068     -0.002504     -0.002006
      1.90987     -0.04213      9.12830         0.003649     -0.000040     -0.004385
      1.88079      3.79128      9.19069         0.001794     -0.001699     -0.003495
      1.88841      7.62331      9.18549        -0.001780     -0.002727     -0.000616
      5.66700      0.01763      9.14305         0.003754     -0.003419      0.000526
      5.66902      3.77921      9.17364         0.000890     -0.000592      0.000586
      5.67104      7.55843      9.16454        -0.005897     -0.001736      0.000143
      9.39352     11.27671      9.09081        -0.005368     -0.002881     -0.001362
      9.43551      3.79440      9.16174        -0.000805      0.000608     -0.004227
      9.44218      7.62626      9.17441         0.000384     -0.000621      0.001610
      0.00126     11.27227      7.48816         0.002547      0.001366      0.000281
      0.00058      3.79711      7.55726        -0.005275      0.000212     -0.004532
      0.00078      7.57977      7.61171        -0.002404      0.000757      0.000905
      3.79910     11.30109      7.57422        -0.006951      0.000925     -0.000741
      3.78254      3.82356      7.61699        -0.000916     -0.000774     -0.000415
      3.78602      7.54358      7.60612         0.004791      0.002650      0.000984
      7.51715      0.02292      7.54285         0.003380      0.001323     -0.000252
      7.54188      3.78458      7.59466         0.006478      0.001957     -0.000934
      7.55580      7.54254      7.59897        -0.001121     -0.000275     -0.000824
 -----------------------------------------------------------------------------------
    total drift:                               -0.018901     -0.077229     -0.109910


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28455603 eV

  energy  without entropy=    -1176.28455603  energy(sigma->0) =    -1176.28455603
 
 d Force = 0.2211843E-04[ 0.167E-04, 0.275E-04]  d Energy = 0.2579395E-04-0.368E-05
 d Force =-0.1542356E+00[-0.154E+00,-0.154E+00]  d Ewald  =-0.1542356E+00 0.100E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7855: real time    2.7865


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0371: real time    0.0553
    FEWALD:  cpu time    0.0026: real time    0.0026

 real space projection operators:
  total allocation   :      26260.98 KBytes
  max/ min on nodes  :       2201.42       2179.34

    ORTHCH:  cpu time    0.3091: real time    0.3195
     LOOP+:  cpu time  362.9407: real time  369.8586


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3133: real time    0.3168
    SETDIJ:  cpu time    2.4191: real time    2.4387
     EDDAV:  cpu time   57.8768: real time   58.3994
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1223
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7327: real time   61.2795

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.6679057E-04  (-0.2846601E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9819982 magnetization       0.0000975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.50687270
  -Hartree energ DENC   =    -26076.56978333
  -exchange      EXHF   =      2658.00989355
  -V(xc)+E(xc)   XCENC  =      3214.40621093
  PAW double counting   =    104461.99781902  -103501.61962846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81925129
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28448940 eV

  energy without entropy =    -1176.28448940  energy(sigma->0) =    -1176.28448940
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3193
    SETDIJ:  cpu time    2.4399: real time    2.4408
     EDDAV:  cpu time   57.6927: real time   58.9015
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1246: real time    0.1255
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.5754: real time   61.7896

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.6421238E-04  (-0.3609159E-04)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820536 magnetization       0.0000971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.50687270
  -Hartree energ DENC   =    -26076.56919850
  -exchange      EXHF   =      2658.00996643
  -V(xc)+E(xc)   XCENC  =      3214.40614315
  PAW double counting   =    104461.93448953  -103501.55683145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81937295
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28455361 eV

  energy without entropy =    -1176.28455361  energy(sigma->0) =    -1176.28455361
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3274: real time    0.3295
    SETDIJ:  cpu time    2.4145: real time    2.4387
     EDDAV:  cpu time   56.9267: real time   57.5150
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.6695: real time   60.2841

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.5100330E-05  (-0.3470297E-05)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820536 magnetization       0.0000971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.50687270
  -Hartree energ DENC   =    -26076.57191245
  -exchange      EXHF   =      2658.00978791
  -V(xc)+E(xc)   XCENC  =      3214.40608046
  PAW double counting   =    104461.88923985  -103501.51196810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81603656
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28455872 eV

  energy without entropy =    -1176.28455872  energy(sigma->0) =    -1176.28455872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0905       2 -72.0744       3 -72.0767       4 -72.4824       5 -72.5173
       6 -72.0982       7 -72.4347       8 -72.4823       9 -72.0303      10 -72.0458
      11 -72.4188      12 -72.4930      13 -72.4289      14 -72.4982      15 -72.4550
      16 -72.4054      17 -72.4538      18 -72.4647      19 -72.3561      20 -72.4701
      21 -72.4694      22 -72.4648      23 -72.5181      24 -72.3629      25 -72.3758
      26 -72.4679      27 -72.0202      28 -72.4538      29 -72.4959      30 -72.4091
      31 -72.4536      32 -72.4995      33 -72.0488      34 -72.4044      35 -72.4309
      36 -63.8582      37 -64.1011      38 -64.1380      39 -64.1404      40 -64.1647
      41 -64.1779      42 -64.0806      43 -64.1062      44 -64.1108      45 -68.9162
      46 -63.8948      47 -64.6598      48 -64.2008      49 -64.1487      50 -64.1769
      51 -64.1356      52 -64.0957      53 -64.1187      54 -63.8669      55 -64.0829
      56 -64.1424      57 -64.1372      58 -64.1174      59 -64.1840      60 -64.1200
      61 -64.1051      62 -64.1665      63 -68.9163      64 -64.1338      65 -64.1951
      66 -64.6755      67 -64.1242      68 -64.1800      69 -63.8961      70 -64.0944
      71 -64.1515      72 -64.2013      73 -64.1433      74 -64.1391      75 -64.1720
      76 -64.1454      77 -64.1545      78 -64.1181      79 -64.0274      80 -64.0764
      81 -64.4214      82 -64.2432      83 -64.3185      84 -64.1976      85 -64.1647
      86 -64.1872      87 -63.9747      88 -64.0593      89 -64.0958      90 -64.1959
      91 -64.1106      92 -64.1748      93 -64.1250      94 -64.0837      95 -64.1507
      96 -64.1514      97 -64.0237      98 -64.1402      99 -64.4277     100 -63.9828
     101 -64.1967     102 -64.3184     103 -64.0901     104 -64.1826     105 -64.2478
     106 -64.0591     107 -64.1685
 
 
 
 E-fermi :   2.3969     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3968809928

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4902      1.00000
      2     -58.4800      1.00000
      3     -58.4666      1.00000
      4     -58.4656      1.00000
      5     -58.4609      1.00000
      6     -58.4566      1.00000
      7     -58.4449      1.00000
      8     -58.4445      1.00000
      9     -58.4433      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4315      1.00000
     13     -58.4295      1.00000
     14     -58.4149      1.00000
     15     -58.4136      1.00000
     16     -58.4122      1.00000
     17     -58.4102      1.00000
     18     -58.3984      1.00000
     19     -58.3941      1.00000
     20     -58.3934      1.00000
     21     -58.3927      1.00000
     22     -58.3901      1.00000
     23     -58.3647      1.00000
     24     -58.3639      1.00000
     25     -58.3392      1.00000
     26     -58.3329      1.00000
     27     -58.3287      1.00000
     28     -58.1262      1.00000
     29     -58.1247      1.00000
     30     -58.0968      1.00000
     31     -58.0908      1.00000
     32     -58.0677      1.00000
     33     -58.0598      1.00000
     34     -58.0328      1.00000
     35     -58.0273      1.00000
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    560      10.0128      0.00000
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    566      10.1973      0.00000
    567      10.2138      0.00000
    568      10.2281      0.00000
 Fermi energy:         2.3968809928

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4903      1.00000
      2     -58.4801      1.00000
      3     -58.4667      1.00000
      4     -58.4656      1.00000
      5     -58.4608      1.00000
      6     -58.4566      1.00000
      7     -58.4449      1.00000
      8     -58.4445      1.00000
      9     -58.4433      1.00000
     10     -58.4380      1.00000
     11     -58.4357      1.00000
     12     -58.4315      1.00000
     13     -58.4295      1.00000
     14     -58.4149      1.00000
     15     -58.4136      1.00000
     16     -58.4122      1.00000
     17     -58.4102      1.00000
     18     -58.3989      1.00000
     19     -58.3941      1.00000
     20     -58.3932      1.00000
     21     -58.3926      1.00000
     22     -58.3899      1.00000
     23     -58.3648      1.00000
     24     -58.3639      1.00000
     25     -58.3391      1.00000
     26     -58.3329      1.00000
     27     -58.3287      1.00000
     28     -58.1270      1.00000
     29     -58.1239      1.00000
     30     -58.0982      1.00000
     31     -58.0894      1.00000
     32     -58.0690      1.00000
     33     -58.0585      1.00000
     34     -58.0306      1.00000
     35     -58.0296      1.00000
     36     -33.3132      1.00000
     37     -33.2905      1.00000
     38     -33.2787      1.00000
     39     -33.2609      1.00000
     40     -33.2577      1.00000
     41     -33.2553      1.00000
     42     -33.2338      1.00000
     43     -33.2292      1.00000
     44     -33.2098      1.00000
     45     -33.2087      1.00000
     46     -33.2052      1.00000
     47     -33.2034      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1841      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1598      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1326      1.00000
     57     -33.1224      1.00000
     58     -33.1181      1.00000
     59     -33.1163      1.00000
     60     -33.1132      1.00000
     61     -33.1085      1.00000
     62     -33.0986      1.00000
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    560      10.0125      0.00000
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    568      10.2284      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.026   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.000  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.293   0.009  -0.314   0.030  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.006  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.018  -0.001   0.062  -0.002  -0.003  -0.016
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.007
 -0.003  -0.047   0.006   0.002   0.020   0.030   0.010   0.045   3.163  -0.071   0.081   0.585   0.177  -1.888   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.298  -0.599  -0.052  -1.331   0.042  -2.674   0.373
 -0.015  -0.293   0.043   0.018  -0.002   0.213   0.058  -0.010   0.081  -0.599   8.544   0.055   0.522  -0.057   0.370  -5.564
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.055   3.256   0.060  -0.373   0.031  -0.038
 -0.032  -0.314   0.093   0.062  -0.003   0.453   0.301  -0.014   0.177  -1.331   0.522   0.060  10.449  -0.121   0.866  -0.360
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.888   0.042  -0.057  -0.373  -0.121   1.132  -0.027   0.039
 -0.034  -0.323   0.071  -0.003  -0.002   0.290   0.019  -0.007   0.042  -2.674   0.370   0.031   0.866  -0.027   1.691  -0.243
  0.014   0.193  -0.036  -0.016   0.002  -0.132  -0.035   0.007  -0.056   0.373  -5.564  -0.038  -0.360   0.039  -0.243   3.667
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.038  -2.068  -0.040   0.242  -0.019   0.027
  0.027   0.198  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.121   0.863  -0.362  -0.040  -6.926   0.084  -0.580   0.255
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.374
    3        2.255   6.327   1.791  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.649  10.209
   20        2.233   6.327   1.632  10.191
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.678  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.323   1.623  10.178
   36        1.588   3.536   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.575   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.128
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.817 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1227: real time    0.1256
    FORLOC:  cpu time    0.0328: real time    0.0331
    FORHF :  cpu time  114.3481: real time  125.1128
    FORNL :  cpu time    0.7914: real time    0.8189
    STRESS:  cpu time    2.4425: real time    2.4724
    FORCOR:  cpu time    0.3456: real time    0.3503
    FORHAR:  cpu time    0.0430: real time    0.0448
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.77400-21477.64082-14971.61232   210.87424   312.56221   304.51519
  Hartree  7278.95386  7280.55801 11517.06828    88.76415   194.24139   189.96542
  E(xc)   -3311.04485 -3311.05078 -3309.94322     0.37565     0.23033     0.22008
  Local     -84.40819   -85.72458-10774.84376  -276.24775  -498.73493  -486.65243
  n-local -1039.51386 -1039.42834 -1036.42118    -2.48968    -2.46595    -2.46942
  augment  2306.35696  2306.30905  2302.13154    -1.31520     0.28951     0.28925
  Kinetic 15836.40248 15836.27874 15789.53973   -19.27896    -4.00670    -3.74173
  Fock    -2681.57725 -2681.40523 -2681.30257    -0.66580    -1.04841    -1.03186
  -------------------------------------------------------------------------------------
  Total      -2.36162    -2.86073     3.85974     0.01665     1.06744     1.09449
  in kB      -3.08165    -3.73294     5.03653     0.02173     1.39288     1.42819
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.113E+02 0.882E+02 -.387E+01   0.113E+02 -.890E+02 0.416E+01   0.922E-01 -.267E+01 -.538E+00   0.584E-02 0.675E-03 0.644E-03
   0.151E+02 -.192E+03 0.166E+02   -.153E+02 0.189E+03 -.181E+02   -.559E-01 -.206E+01 -.158E+01   -.506E-02 0.101E-02 -.849E-03
   0.191E+03 -.155E+02 -.179E+02   -.188E+03 0.156E+02 0.194E+02   0.202E+01 0.427E-01 0.155E+01   0.102E-02 -.434E-02 0.208E-02
   0.310E+02 0.533E+02 0.207E+01   -.311E+02 -.533E+02 -.205E+01   0.601E-01 -.823E-02 0.104E+00   -.571E-02 -.248E-02 0.181E-03
   0.444E+02 -.447E+02 0.492E+00   -.442E+02 0.444E+02 -.510E+00   0.331E+00 -.285E+00 0.371E-01   -.427E-03 -.148E-02 0.355E-03
   -.894E+02 0.105E+02 0.212E+01   0.902E+02 -.105E+02 -.253E+01   0.259E+01 -.403E-01 0.490E+00   0.175E-02 -.397E-02 0.166E-02
   -.177E+02 0.157E+02 0.860E+00   0.179E+02 -.160E+02 -.850E+00   0.300E+00 -.303E+00 0.378E-01   0.104E-03 -.722E-02 -.135E-02
   -.527E+02 -.303E+02 -.110E+01   0.527E+02 0.304E+02 0.106E+01   0.447E-01 0.199E-01 -.500E-01   -.247E-02 0.266E-02 0.372E-02
   0.148E+02 0.102E+02 -.294E+03   -.152E+02 -.944E+01 0.292E+03   -.363E+00 0.152E+01 -.155E+01   -.263E-02 -.509E-02 0.203E-02
   -.121E+01 0.793E+02 -.148E+03   0.107E+01 -.812E+02 0.150E+03   -.600E-01 -.168E+01 0.118E+01   0.419E-02 -.958E-02 0.471E-02
   -.539E+00 -.105E+03 -.413E+02   0.289E+00 0.102E+03 0.403E+02   -.225E+00 -.232E+01 -.137E+00   0.956E-04 -.508E-02 -.189E-02
   0.456E+02 -.303E+02 -.447E+02   -.456E+02 0.302E+02 0.449E+02   -.152E+00 0.151E-01 0.144E+00   -.120E-04 0.556E-02 -.287E-02
   0.431E+02 0.295E+02 -.618E+02   -.433E+02 -.296E+02 0.615E+02   -.108E-01 -.154E+00 -.339E+00   0.419E-02 -.175E-02 -.435E-02
   0.234E+02 0.467E+01 -.181E+02   -.233E+02 -.467E+01 0.180E+02   0.723E-02 -.959E-01 -.236E-01   -.323E-02 -.453E-04 -.571E-03
   -.474E+02 -.210E+02 -.297E+02   0.473E+02 0.210E+02 0.302E+02   0.723E-02 -.159E-01 0.345E+00   0.480E-02 -.103E-02 -.706E-02
   -.203E+02 0.219E+02 -.321E+02   0.205E+02 -.220E+02 0.319E+02   0.160E+00 -.130E+00 -.115E+00   0.489E-02 -.536E-03 -.106E-02
   -.251E+02 -.436E-01 -.104E+02   0.251E+02 0.662E-01 0.105E+02   -.102E+00 -.107E+00 0.139E+00   0.160E-02 -.221E-02 0.652E-02
   0.297E+02 -.304E+02 -.316E+00   -.289E+02 0.296E+02 0.319E+00   0.602E+00 -.611E+00 -.397E-01   0.554E-02 0.242E-02 -.271E-02
   -.115E+01 0.192E+02 0.574E+01   0.606E+00 -.183E+02 -.533E+01   -.944E+00 0.592E+00 0.279E+00   -.333E-02 -.299E-02 -.134E-02
   0.240E+02 -.489E+01 -.542E+01   -.240E+02 0.484E+01 0.540E+01   0.974E-01 -.127E+00 0.605E-01   -.337E-02 -.803E-02 -.252E-02
   0.633E+01 -.236E+02 0.417E+01   -.628E+01 0.235E+02 -.412E+01   0.134E+00 -.690E-01 -.162E+00   0.214E-03 0.546E-02 0.698E-03
   0.233E+01 0.226E+02 0.180E+02   -.245E+01 -.224E+02 -.178E+02   -.154E+00 0.171E+00 0.172E+00   0.273E-03 -.343E-02 -.301E-03
   0.196E+01 -.647E+00 0.100E+00   -.184E+01 0.528E+00 -.858E-01   0.109E+00 -.444E-01 0.180E-01   -.687E-02 0.183E-02 0.179E-03
   -.179E+02 -.821E+00 -.561E+01   0.170E+02 0.139E+01 0.521E+01   -.618E+00 0.811E+00 -.282E+00   0.310E-02 0.200E-02 -.113E-01
   -.272E+01 0.320E+01 0.130E+00   0.293E+01 -.344E+01 -.132E+00   0.143E+00 -.202E+00 -.340E-03   0.471E-02 0.592E-02 0.770E-03
   -.213E+02 -.233E+01 -.176E+02   0.211E+02 0.241E+01 0.174E+02   -.153E+00 0.448E-01 -.153E+00   -.844E-02 0.658E-02 0.283E-02
   -.111E+02 -.154E+02 0.294E+03   0.104E+02 0.159E+02 -.291E+03   -.147E+01 0.310E+00 0.148E+01   0.139E-02 -.628E-02 -.234E-03
   0.204E+02 0.487E+02 0.307E+02   -.204E+02 -.487E+02 -.311E+02   0.359E-01 0.182E-01 -.357E+00   0.823E-03 0.273E-02 -.394E-02
   0.290E+02 -.461E+02 0.455E+02   -.290E+02 0.461E+02 -.458E+02   -.481E-01 0.976E-01 -.125E+00   -.580E-03 0.354E-03 -.270E-02
   0.109E+03 0.516E+00 0.406E+02   -.106E+03 -.287E+00 -.396E+02   0.244E+01 0.224E+00 0.934E-01   -.949E-03 0.228E-02 -.373E-02
   -.664E+00 0.250E+02 0.100E+02   0.660E+00 -.250E+02 -.101E+02   0.121E+00 0.517E-01 -.134E+00   -.114E-03 -.585E-03 -.156E-02
   -.527E+01 -.247E+02 0.177E+02   0.527E+01 0.246E+02 -.177E+02   0.421E-01 -.127E+00 0.831E-04   -.124E-02 -.691E-03 0.381E-02
   -.821E+02 0.183E+01 0.147E+03   0.840E+02 -.168E+01 -.148E+03   0.167E+01 0.770E-01 -.124E+01   0.680E-02 0.599E-02 0.326E-02
   -.215E+02 0.204E+02 0.319E+02   0.216E+02 -.206E+02 -.318E+02   0.260E+00 -.183E+00 0.721E-01   -.111E-02 -.121E-02 -.250E-03
   -.296E+02 -.396E+02 0.628E+02   0.297E+02 0.397E+02 -.625E+02   0.140E+00 0.102E+00 0.396E+00   0.285E-02 0.241E-02 -.535E-03
   0.949E+01 0.906E+01 -.135E+03   -.983E+01 -.818E+01 0.139E+03   0.291E+00 -.785E+00 -.362E+01   0.841E-05 0.754E-02 0.396E-02
   0.119E+01 0.921E+02 0.769E+02   -.131E+01 -.101E+03 -.839E+02   0.957E-01 0.789E+01 0.619E+01   -.131E-02 -.360E-02 -.403E-02
   0.906E+01 -.373E+02 0.678E+02   -.903E+01 0.349E+02 -.760E+02   -.283E-01 0.208E+01 0.722E+01   -.116E-02 0.734E-02 0.285E-02
   0.507E+02 -.406E+01 0.631E+02   -.518E+02 0.403E+01 -.707E+02   0.102E+01 0.239E-01 0.658E+01   -.146E-03 -.325E-02 -.221E-02
   0.115E+02 0.182E+02 0.860E+02   -.113E+02 -.188E+02 -.932E+02   -.221E+00 0.526E+00 0.627E+01   -.301E-02 -.173E-02 -.117E-02
   0.793E+01 -.996E+01 0.883E+02   -.703E+01 0.977E+01 -.956E+02   -.778E+00 0.168E+00 0.643E+01   -.444E-02 0.129E-02 -.746E-03
   -.314E+02 0.464E+01 0.729E+02   0.314E+02 -.470E+01 -.798E+02   -.147E-01 0.505E-01 0.606E+01   -.904E-03 -.240E-03 -.339E-02
   -.109E+02 0.141E+02 0.941E+02   0.109E+02 -.147E+02 -.101E+03   -.145E-01 0.571E+00 0.644E+01   -.163E-03 -.427E-02 0.126E-02
   -.149E+02 -.120E+02 0.926E+02   0.145E+02 0.118E+02 -.100E+03   0.405E+00 0.123E+00 0.663E+01   0.220E-03 0.167E-02 0.956E-03
   0.182E+03 0.792E+02 -.654E+01   -.222E+03 -.116E+03 0.180E+01   0.352E+02 0.318E+02 0.410E+01   0.445E-02 -.118E-02 0.514E-02
   -.262E+02 0.276E+03 -.178E+03   0.270E+02 -.295E+03 0.190E+03   -.667E+00 0.165E+02 -.110E+02   0.319E-02 -.349E-02 -.378E-02
   -.130E+01 0.541E+02 -.745E+02   0.146E+01 -.639E+02 0.795E+02   -.141E+00 0.849E+01 -.443E+01   0.132E-02 0.421E-04 -.134E-02
   0.632E+02 -.304E+02 -.121E+03   -.657E+02 0.297E+02 0.129E+03   0.218E+01 0.613E+00 -.685E+01   0.561E-03 0.469E-02 0.360E-02
   0.839E+02 0.379E+02 -.122E+03   -.871E+02 -.374E+02 0.129E+03   0.272E+01 -.479E+00 -.622E+01   0.752E-03 -.188E-02 -.543E-03
   0.186E+02 0.814E+01 -.100E+03   -.193E+02 -.894E+01 0.108E+03   0.638E+00 0.699E+00 -.644E+01   -.328E-03 0.137E-02 0.267E-02
   -.337E+02 -.234E+02 -.108E+03   0.325E+02 0.239E+02 0.115E+03   0.101E+01 -.486E+00 -.671E+01   0.314E-03 -.298E-02 -.903E-03
   -.185E+02 0.281E+02 -.102E+03   0.175E+02 -.288E+02 0.109E+03   0.928E+00 0.611E+00 -.599E+01   0.788E-03 0.109E-02 0.498E-03
   -.155E+02 0.356E+01 -.106E+03   0.156E+02 -.426E+01 0.114E+03   -.113E+00 0.610E+00 -.677E+01   -.215E-02 0.232E-04 0.426E-03
   -.966E+01 -.961E+01 0.137E+03   0.876E+01 0.992E+01 -.141E+03   0.780E+00 -.267E+00 0.383E+01   0.960E-03 0.209E-02 0.443E-02
   -.601E+01 0.317E+02 -.710E+02   0.625E+01 -.317E+02 0.778E+02   -.208E+00 0.291E-01 -.592E+01   0.190E-02 0.137E-03 -.346E-03
   0.474E+01 -.492E+02 -.624E+02   -.480E+01 0.503E+02 0.698E+02   0.555E-01 -.930E+00 -.646E+01   -.870E-03 0.321E-02 0.354E-03
   0.351E+02 -.919E+01 -.673E+02   -.325E+02 0.918E+01 0.755E+02   -.231E+01 0.135E-01 -.718E+01   -.183E-02 -.706E-03 -.654E-03
   0.117E+02 0.156E+02 -.928E+02   -.114E+02 -.152E+02 0.100E+03   -.193E+00 -.384E+00 -.668E+01   0.120E-02 0.801E-04 0.119E-02
   0.112E+02 -.857E+01 -.889E+02   -.111E+02 0.771E+01 0.963E+02   -.523E-01 0.751E+00 -.650E+01   -.718E-03 0.279E-02 -.122E-02
   -.937E+02 -.114E+01 -.754E+02   0.103E+03 0.126E+01 0.824E+02   -.812E+01 -.966E-01 -.607E+01   -.730E-03 0.160E-02 0.361E-03
   -.162E+02 0.115E+02 -.956E+02   0.171E+02 -.116E+02 0.103E+03   -.761E+00 0.906E-01 -.659E+01   -.131E-02 0.106E-02 0.454E-03
   -.175E+02 -.109E+02 -.865E+02   0.181E+02 0.107E+02 0.937E+02   -.449E+00 0.232E+00 -.633E+01   -.110E-02 0.447E-03 0.122E-02
   -.831E+02 -.183E+03 0.235E+01   0.120E+03 0.223E+03 0.251E+01   -.321E+02 -.350E+02 -.421E+01   0.299E-02 -.305E-02 0.447E-02
   0.227E+02 0.345E+02 0.108E+03   -.231E+02 -.334E+02 -.116E+03   0.375E+00 -.979E+00 0.671E+01   -.134E-02 -.443E-02 0.333E-03
   0.295E+02 -.638E+02 0.121E+03   -.287E+02 0.663E+02 -.129E+03   -.665E+00 -.220E+01 0.685E+01   0.333E-03 0.514E-03 -.177E-03
   -.506E+02 0.171E+01 0.733E+02   0.601E+02 -.193E+01 -.783E+02   -.826E+01 0.194E+00 0.436E+01   -.493E-03 -.123E-02 0.715E-03
   -.444E+01 0.144E+02 0.106E+03   0.527E+01 -.144E+02 -.114E+03   -.720E+00 0.590E-01 0.677E+01   0.386E-03 -.611E-02 0.141E-02
   -.931E+01 -.184E+02 0.101E+03   0.103E+02 0.191E+02 -.109E+03   -.821E+00 -.613E+00 0.651E+01   -.289E-02 0.724E-03 -.141E-02
   -.275E+03 0.260E+02 0.178E+03   0.293E+03 -.268E+02 -.190E+03   -.164E+02 0.714E+00 0.110E+02   0.195E-02 -.516E-03 -.777E-03
   -.292E+02 0.187E+02 0.103E+03   0.300E+02 -.177E+02 -.110E+03   -.709E+00 -.884E+00 0.606E+01   -.155E-02 -.120E-02 0.116E-02
   -.385E+02 -.847E+02 0.120E+03   0.381E+02 0.879E+02 -.127E+03   0.390E+00 -.281E+01 0.611E+01   0.455E-02 -.101E-02 0.514E-03
   0.198E+01 -.476E+02 0.171E+03   -.113E+01 0.491E+02 -.181E+03   -.741E+00 -.140E+01 0.841E+01   0.143E-02 0.706E-02 -.284E-02
   -.141E+02 0.338E+02 0.162E+03   0.159E+02 -.335E+02 -.170E+03   -.160E+01 -.282E+00 0.664E+01   0.564E-02 -.202E-02 0.104E-02
   0.119E+02 0.716E-01 0.104E+03   -.120E+02 0.342E+00 -.110E+03   0.147E+00 -.359E+00 0.540E+01   0.109E-02 0.900E-03 -.383E-02
   0.335E+02 -.219E+02 0.125E+03   -.357E+02 0.220E+02 -.133E+03   0.197E+01 -.446E-01 0.706E+01   -.169E-02 -.270E-03 0.294E-03
   0.374E+02 0.149E+02 0.106E+03   -.399E+02 -.143E+02 -.113E+03   0.215E+01 -.504E+00 0.567E+01   -.646E-03 0.188E-02 -.944E-03
   -.114E+01 0.266E+01 0.102E+03   0.936E+00 -.276E+01 -.109E+03   0.186E+00 0.822E-01 0.603E+01   -.117E-02 0.350E-02 0.193E-02
   -.176E+02 -.316E+02 0.157E+03   0.167E+02 0.327E+02 -.166E+03   0.723E+00 -.984E+00 0.760E+01   0.109E-02 -.121E-03 0.336E-03
   -.525E+00 0.309E+02 0.128E+03   -.134E+01 -.316E+02 -.134E+03   0.163E+01 0.583E+00 0.555E+01   -.184E-02 -.168E-02 -.313E-03
   -.846E+01 0.874E+00 0.113E+03   0.837E+01 -.872E+00 -.121E+03   0.805E-01 -.551E-03 0.674E+01   0.181E-03 0.626E-03 -.781E-03
   -.199E+02 -.784E+01 -.133E+03   0.213E+02 0.837E+01 0.148E+03   -.127E+01 -.455E+00 -.128E+02   0.211E-02 -.334E-03 -.472E-02
   0.620E+01 0.648E+01 -.741E+02   -.610E+01 -.589E+01 0.790E+02   -.979E-01 -.501E+00 -.424E+01   -.603E-03 -.757E-03 0.193E-02
   0.120E+02 0.503E+01 -.886E+02   -.120E+02 -.628E+01 0.949E+02   0.423E-01 0.108E+01 -.544E+01   -.224E-02 0.618E-02 0.958E-04
   0.220E+02 -.682E+01 -.917E+02   -.229E+02 0.704E+01 0.998E+02   0.774E+00 -.194E+00 -.709E+01   0.206E-03 -.225E-02 0.331E-02
   -.471E+01 0.759E+01 -.914E+02   0.518E+01 -.739E+01 0.981E+02   -.402E+00 -.168E+00 -.583E+01   -.456E-02 0.969E-06 0.397E-02
   -.473E+01 -.249E+01 -.993E+02   0.507E+01 0.234E+01 0.107E+03   -.293E+00 0.135E+00 -.652E+01   -.271E-02 0.444E-03 0.573E-03
   0.182E+01 -.147E+02 -.641E+02   -.206E+01 0.161E+02 0.690E+02   0.216E+00 -.122E+01 -.421E+01   0.158E-03 -.806E-03 0.223E-02
   -.479E+01 0.104E+02 -.103E+03   0.480E+01 -.109E+02 0.110E+03   -.237E-02 0.399E+00 -.659E+01   0.815E-03 -.151E-03 -.139E-02
   -.642E+01 -.154E+02 -.116E+03   0.626E+01 0.169E+02 0.125E+03   0.129E+00 -.126E+01 -.783E+01   -.744E-03 0.142E-02 -.319E-03
   0.472E+02 -.309E+01 -.170E+03   -.489E+02 0.229E+01 0.180E+03   0.147E+01 0.690E+00 -.835E+01   0.124E-02 -.575E-03 0.174E-02
   0.297E+02 0.167E+02 -.158E+03   -.307E+02 -.158E+02 0.166E+03   0.864E+00 -.780E+00 -.762E+01   0.308E-03 -.325E-02 0.211E-02
   0.230E+02 -.326E+02 -.123E+03   -.233E+02 0.348E+02 0.131E+03   0.228E+00 -.195E+01 -.693E+01   -.168E-03 -.173E-02 0.907E-03
   0.717E+00 -.126E+02 -.103E+03   -.122E+01 0.128E+02 0.109E+03   0.444E+00 -.206E+00 -.531E+01   -.220E-02 -.102E-02 -.116E-02
   -.159E+01 0.876E+01 -.113E+03   0.168E+01 -.870E+01 0.120E+03   -.720E-01 -.533E-01 -.670E+01   -.511E-03 -.351E-03 0.347E-02
   -.573E+00 0.550E+00 -.103E+03   0.430E+00 -.318E+00 0.110E+03   0.124E+00 -.201E+00 -.611E+01   0.106E-02 -.322E-02 0.984E-03
   -.324E+02 0.132E+02 -.162E+03   0.320E+02 -.150E+02 0.170E+03   0.351E+00 0.155E+01 -.666E+01   0.226E-02 -.281E-02 0.421E-03
   -.316E+02 -.479E+00 -.128E+03   0.323E+02 0.237E+01 0.135E+03   -.618E+00 -.165E+01 -.558E+01   -.618E-03 -.175E-02 0.913E-03
   -.130E+02 -.361E+02 -.106E+03   0.123E+02 0.385E+02 0.112E+03   0.612E+00 -.209E+01 -.566E+01   -.378E-02 -.139E-02 0.889E-03
   0.728E+01 0.200E+02 0.134E+03   -.780E+01 -.215E+02 -.149E+03   0.455E+00 0.133E+01 0.128E+02   -.171E-02 0.264E-02 -.866E-03
   0.171E+02 -.270E+01 0.650E+02   -.188E+02 0.302E+01 -.699E+02   0.149E+01 -.279E+00 0.428E+01   0.164E-02 -.239E-02 0.359E-03
   0.592E+01 -.206E+02 0.920E+02   -.605E+01 0.214E+02 -.100E+03   0.110E+00 -.733E+00 0.707E+01   -.545E-03 0.307E-02 -.304E-02
   -.538E+01 -.115E+02 0.884E+02   0.662E+01 0.115E+02 -.946E+02   -.109E+01 0.275E-01 0.539E+01   0.332E-02 0.383E-02 -.436E-02
   0.191E+02 0.715E+01 0.116E+03   -.209E+02 -.701E+01 -.125E+03   0.160E+01 -.115E+00 0.774E+01   0.150E-02 -.119E-02 -.389E-03
   0.920E+00 0.542E+01 0.992E+02   -.599E+00 -.581E+01 -.107E+03   -.272E+00 0.340E+00 0.653E+01   -.300E-02 0.313E-02 -.246E-02
   -.545E+01 -.603E+01 0.733E+02   0.478E+01 0.590E+01 -.781E+02   0.583E+00 0.118E+00 0.418E+01   -.170E-02 0.551E-02 -.184E-02
   -.806E+01 0.574E+01 0.103E+03   0.822E+01 -.581E+01 -.111E+03   -.133E+00 0.607E-01 0.660E+01   -.173E-02 0.242E-02 0.118E-02
   -.892E+01 0.477E+01 0.908E+02   0.885E+01 -.522E+01 -.975E+02   0.570E-01 0.392E+00 0.578E+01   0.419E-03 -.949E-03 0.332E-02
 -----------------------------------------------------------------------------------------------
   0.274E+02 -.277E+02 -.496E+00   0.352E-12 -.259E-12 -.412E-12   -.108E+02 0.110E+02 0.656E-01   0.351E-03 -.970E-02 0.300E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02282      5.49241      2.37743        -0.000013     -0.001137     -0.004168
      0.01306      9.19716      2.42641         0.004245      0.003059     -0.004463
      4.03671      1.89531      2.34677         0.003750      0.002430      0.001581
      3.79125      5.65537      2.39351         0.000167     -0.006419     -0.002608
      3.79962      9.43258      2.38982        -0.002276      0.003369      0.001300
      7.73409      1.89215      2.39618         0.002937     -0.003078     -0.000476
      7.58528      5.64906      2.39138        -0.002137     -0.002748     -0.000851
      7.57833      9.44521      2.38652        -0.002869      0.003061     -0.002933
     11.27846      0.04093      9.31507        -0.001834      0.003217     -0.004230
     11.29902      3.59752      0.06790         0.000040      0.000196      0.000285
     -0.01423      7.46400     -0.01347         0.004758     -0.004149     -0.001975
      3.77743     -0.00115     -0.00735        -0.001708      0.001275     -0.001889
      3.76925      3.77601      9.56073         0.003485     -0.000018     -0.006917
      3.78437      7.55045      0.00393        -0.002170     -0.000432     -0.004577
      7.53281      0.00600      0.00133         0.004976     -0.007416     -0.007836
      7.56240      3.77145     -0.00982        -0.001702     -0.000937     -0.007718
      7.55086      7.55053      0.01093        -0.000250      0.004713      0.002584
      1.95948     11.26629      7.17714        -0.000687     -0.001299      0.003933
      1.83504      3.87795      7.25359         0.007404     -0.002884     -0.000687
      1.89822      7.56417      7.21007        -0.002041      0.004344      0.000613
      5.66083      0.00943      7.14202        -0.000636      0.001692     -0.000744
      5.64921      3.80024      7.19045        -0.001515      0.004940      0.007115
      5.67634      7.55442      7.17974        -0.003659     -0.007180      0.001490
      9.34600      0.06350      7.10247         0.002885      0.005292     -0.000303
      9.43881      3.78075      7.17776         0.000917      0.005166      0.003664
      9.42813      7.56972      7.16624        -0.002061      0.008057      0.000924
      1.86924      1.94540      5.03874         0.008073      0.004312     -0.002196
      1.90733      5.69140      4.77583         0.000015     -0.003001      0.005934
      1.90697      9.44654      4.78372         0.003503      0.005085      0.000960
      5.77549      1.91925      4.79118         0.006895     -0.000839      0.003905
      5.68392      5.67388      4.76892        -0.003282      0.003668      0.006597
      5.67821      9.43707      4.77263        -0.005391      0.000565      0.001933
      9.63699      1.92702      4.70513        -0.005436     -0.000515      0.004044
      9.46859      5.66215      4.78634         0.003175      0.004106     -0.002182
      9.45468      9.45860      4.79847         0.000893     -0.003974      0.001569
     11.28925      1.79780      0.10332        -0.000507     -0.010302      0.002476
     -0.00908      5.70706      0.35839        -0.001339      0.005179     -0.002724
     -0.00855      9.65448      0.64337        -0.003082      0.001264      0.004430
      3.79235      1.88851      0.36713         0.000113     -0.001574      0.000423
      3.78758      5.67289      0.41696        -0.002000      0.004495      0.002163
      3.82133      9.44205      0.41707        -0.003036     -0.001537      0.001344
      7.59855      1.89020      0.40432         0.001373     -0.003124      0.001979
      7.56426      5.67325      0.41120         0.002323      0.002273      0.003666
      7.52950      9.44243      0.41127         0.001449     -0.003966      0.000922
      0.51413      0.53718      2.30501         0.002718     -0.002598      0.006176
      0.06459      3.78486      1.90368         0.002194      0.001839      0.006500
      0.01555      7.49589      2.00089        -0.000247     -0.005931     -0.001989
      3.74635      0.02174      1.96502         0.001213     -0.000015      0.001789
      3.73415      3.75927      1.97643         0.000502     -0.001463      0.000667
      3.76366      7.55884      1.98857         0.000428     -0.002168      0.000952
      7.56596      0.00314      1.96297         0.002157      0.001102      0.000712
      7.58255      3.77983      1.97929         0.002339     -0.001931      0.003413
      7.58093      7.56026      1.98866        -0.001365     -0.002893      0.001825
      0.11523      1.93457      4.66061        -0.002703      0.003673      0.001306
      0.02231      5.62652      4.37416        -0.002472      0.000482      0.001424
      0.02015      9.43250      4.40997         0.001795      0.000863      0.001775
      3.56553      1.91454      4.12347         0.005965      0.000299     -0.004795
      3.79055      5.69730      4.36729        -0.002499      0.002668     -0.002856
      3.78797      9.40527      4.36050        -0.003162      0.000196     -0.000818
      7.52773      1.91705      4.42456        -0.007528      0.001310      0.000863
      7.55918      5.66002      4.36744         0.002297      0.001294      0.000408
      7.55813      9.44022      4.36114         0.001570     -0.000046     -0.000631
      1.36101      1.37882      2.45243         0.001606     -0.002562      0.005514
      1.90829      5.66049      2.81458         0.003186     -0.000889     -0.001279
      1.88648      9.48566      2.81147        -0.000220     -0.001599      0.001886
      5.73767      1.89186      2.78135        -0.005021     -0.000865      0.001043
      5.67229      5.65308      2.79015        -0.000130     -0.002471      0.000343
      5.67164      9.46575      2.78971         0.002596     -0.001297      0.000417
      9.44230      1.84315      2.87121         0.001152     -0.001063      0.000484
      9.45375      5.64470      2.79914        -0.001226     -0.001652      0.002480
      9.47175      9.50354      2.80021        -0.005580     -0.001195      0.001215
      1.95116     -0.00597      5.22878        -0.001703     -0.005736     -0.003590
      1.95437      3.83188      5.26621         0.000929      0.003678     -0.000057
      1.89428      7.55878      5.21221        -0.000405      0.003437     -0.003628
      5.60704      0.01787      5.16998         0.000777      0.002945     -0.001941
      5.60265      3.78501      5.18209         0.000625     -0.004766     -0.002190
      5.67379      7.55625      5.19231         0.000597     -0.001203      0.000264
      9.44126      0.02401      5.16554         0.000286     -0.001520     -0.004453
      9.43932      3.78908      5.19414        -0.001295      0.003528      0.000981
      9.45290      7.55608      5.18322        -0.000125      0.001840     -0.001025
      1.95215      1.90264      6.86768        -0.000253      0.000432      0.002781
      1.88207      5.70843      6.81240        -0.002506      0.001569     -0.000352
      1.92322      9.42680      6.78137        -0.002542     -0.000850     -0.004920
      5.64596      1.90528      6.74524         0.000551      0.001702     -0.004219
      5.68558      5.67186      6.75844        -0.001953      0.006708     -0.000901
      5.68271      9.44091      6.74948         0.000127     -0.003938      0.002252
      9.43132      1.90275      6.79743         0.000245      0.005304      0.000476
      9.44166      5.68290      6.76235         0.000841     -0.003724     -0.001049
      9.40300      9.44356      6.73960        -0.002143     -0.002390     -0.001936
      1.90987     -0.04210      9.12827         0.003667     -0.000345     -0.003081
      1.88079      3.79133      9.19066         0.001178     -0.002046     -0.002284
      1.88844      7.62335      9.18549        -0.001333     -0.002791      0.000095
      5.66701      0.01769      9.14306         0.002434     -0.003504      0.000645
      5.66899      3.77920      9.17357         0.000755     -0.000497      0.002000
      5.67102      7.55850      9.16451        -0.004263     -0.002176      0.000466
      9.39346     11.27679      9.09085        -0.004415     -0.003324     -0.000823
      9.43548      3.79442      9.16173        -0.000843      0.000296     -0.003378
      9.44224      7.62629      9.17439        -0.001124     -0.000840      0.001647
      0.00129     11.27222      7.48817         0.001457      0.001689      0.000202
      0.00056      3.79713      7.55725        -0.004660     -0.000115     -0.003870
      0.00084      7.57969      7.61178        -0.002590      0.001152     -0.000196
      3.79902     11.30103      7.57432        -0.004852      0.001173     -0.001812
      3.78252      3.82356      7.61702        -0.000818     -0.000754     -0.000486
      3.78613      7.54350      7.60617         0.003483      0.002984      0.000165
      7.51714      0.02282      7.54291         0.002000      0.002088     -0.000675
      7.54188      3.78451      7.59465         0.005386      0.002281     -0.000472
      7.55583      7.54256      7.59888        -0.000826     -0.000607      0.000181
 -----------------------------------------------------------------------------------
    total drift:                               -0.005878     -0.074460     -0.119107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28455872 eV

  energy  without entropy=    -1176.28455872  energy(sigma->0) =    -1176.28455872
 
 d Force = 0.2177415E-05[-0.512E-05, 0.947E-05]  d Energy = 0.2680070E-05-0.503E-06
 d Force =-0.8745064E-01[-0.875E-01,-0.874E-01]  d Ewald  =-0.8744899E-01-0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7772: real time    2.7996


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.0374: real time    0.0511
    FEWALD:  cpu time    0.0032: real time    0.0032

 real space projection operators:
  total allocation   :      26261.17 KBytes
  max/ min on nodes  :       2201.42       2179.20

    ORTHCH:  cpu time    0.3419: real time    0.3544
     LOOP+:  cpu time  304.7129: real time  317.9844


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3183: real time    0.3190
    SETDIJ:  cpu time    2.4280: real time    2.4357
     EDDAV:  cpu time   58.1847: real time   73.2348
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1194: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0526: real time   76.1112

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2790846E-04  (-0.2326039E-03)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9821682 magnetization       0.0000981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.48855951
  -Hartree energ DENC   =    -26076.58596186
  -exchange      EXHF   =      2658.00993127
  -V(xc)+E(xc)   XCENC  =      3214.40624350
  PAW double counting   =    104461.86320213  -103501.48626792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.82023619
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28452571 eV

  energy without entropy =    -1176.28452571  energy(sigma->0) =    -1176.28452571
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3313: real time    0.3318
    SETDIJ:  cpu time    2.4391: real time    2.4408
     EDDAV:  cpu time   57.9376: real time   58.6034
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1208
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   60.8317: real time   61.4998

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.5658100E-04  (-0.3407787E-04)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820625 magnetization       0.0000964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.48855951
  -Hartree energ DENC   =    -26076.58984125
  -exchange      EXHF   =      2658.01010637
  -V(xc)+E(xc)   XCENC  =      3214.40639448
  PAW double counting   =    104461.95166009  -103501.57438061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81708473
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28458229 eV

  energy without entropy =    -1176.28458229  energy(sigma->0) =    -1176.28458229
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3169: real time    0.3176
    SETDIJ:  cpu time    2.4311: real time    2.4322
     EDDAV:  cpu time   57.6802: real time   58.1342
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.4291: real time   60.8848

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.5240101E-05  (-0.3239245E-05)
 number of electron     851.9999971 magnetization      -0.0000000
 augmentation part      163.9820625 magnetization       0.0000964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57925.48855951
  -Hartree energ DENC   =    -26076.59144399
  -exchange      EXHF   =      2658.01042720
  -V(xc)+E(xc)   XCENC  =      3214.40650577
  PAW double counting   =    104462.04142138  -103501.66373437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.81632689
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1176.28458753 eV

  energy without entropy =    -1176.28458753  energy(sigma->0) =    -1176.28458753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -72.0905       2 -72.0742       3 -72.0760       4 -72.4820       5 -72.5172
       6 -72.0981       7 -72.4340       8 -72.4820       9 -72.0304      10 -72.0464
      11 -72.4186      12 -72.4931      13 -72.4296      14 -72.4980      15 -72.4551
      16 -72.4056      17 -72.4535      18 -72.4649      19 -72.3566      20 -72.4705
      21 -72.4697      22 -72.4659      23 -72.5179      24 -72.3633      25 -72.3753
      26 -72.4678      27 -72.0208      28 -72.4537      29 -72.4954      30 -72.4084
      31 -72.4536      32 -72.4996      33 -72.0487      34 -72.4038      35 -72.4305
      36 -63.8585      37 -64.1017      38 -64.1384      39 -64.1404      40 -64.1648
      41 -64.1776      42 -64.0802      43 -64.1059      44 -64.1111      45 -68.9162
      46 -63.8950      47 -64.6594      48 -64.2004      49 -64.1485      50 -64.1762
      51 -64.1352      52 -64.0951      53 -64.1181      54 -63.8667      55 -64.0828
      56 -64.1419      57 -64.1373      58 -64.1172      59 -64.1841      60 -64.1206
      61 -64.1043      62 -64.1660      63 -68.9163      64 -64.1336      65 -64.1950
      66 -64.6754      67 -64.1234      68 -64.1797      69 -63.8960      70 -64.0939
      71 -64.1510      72 -64.2011      73 -64.1437      74 -64.1389      75 -64.1720
      76 -64.1453      77 -64.1547      78 -64.1182      79 -64.0268      80 -64.0761
      81 -64.4219      82 -64.2437      83 -64.3188      84 -64.1980      85 -64.1656
      86 -64.1870      87 -63.9748      88 -64.0587      89 -64.0963      90 -64.1963
      91 -64.1110      92 -64.1751      93 -64.1248      94 -64.0848      95 -64.1504
      96 -64.1520      97 -64.0239      98 -64.1399      99 -64.4282     100 -63.9828
     101 -64.1968     102 -64.3188     103 -64.0915     104 -64.1829     105 -64.2482
     106 -64.0596     107 -64.1681
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7406     alpha+bet :-12.3988

 Fermi energy:         2.3968079757

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4901      1.00000
      2     -58.4799      1.00000
      3     -58.4665      1.00000
      4     -58.4656      1.00000
      5     -58.4608      1.00000
      6     -58.4565      1.00000
      7     -58.4447      1.00000
      8     -58.4444      1.00000
      9     -58.4434      1.00000
     10     -58.4381      1.00000
     11     -58.4358      1.00000
     12     -58.4314      1.00000
     13     -58.4302      1.00000
     14     -58.4148      1.00000
     15     -58.4137      1.00000
     16     -58.4121      1.00000
     17     -58.4101      1.00000
     18     -58.3982      1.00000
     19     -58.3940      1.00000
     20     -58.3932      1.00000
     21     -58.3923      1.00000
     22     -58.3902      1.00000
     23     -58.3649      1.00000
     24     -58.3634      1.00000
     25     -58.3395      1.00000
     26     -58.3334      1.00000
     27     -58.3283      1.00000
     28     -58.1257      1.00000
     29     -58.1245      1.00000
     30     -58.0967      1.00000
     31     -58.0909      1.00000
     32     -58.0679      1.00000
     33     -58.0602      1.00000
     34     -58.0328      1.00000
     35     -58.0280      1.00000
     36     -33.3131      1.00000
     37     -33.2904      1.00000
     38     -33.2787      1.00000
     39     -33.2608      1.00000
     40     -33.2577      1.00000
     41     -33.2553      1.00000
     42     -33.2337      1.00000
     43     -33.2292      1.00000
     44     -33.2098      1.00000
     45     -33.2087      1.00000
     46     -33.2050      1.00000
     47     -33.2035      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1842      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1600      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1327      1.00000
     57     -33.1223      1.00000
     58     -33.1181      1.00000
     59     -33.1162      1.00000
     60     -33.1131      1.00000
     61     -33.1086      1.00000
     62     -33.0985      1.00000
     63     -33.0919      1.00000
     64     -33.0907      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0720      1.00000
     68     -33.0695      1.00000
     69     -33.0694      1.00000
     70     -33.0646      1.00000
     71     -33.0639      1.00000
     72     -33.0522      1.00000
     73     -33.0509      1.00000
     74     -33.0488      1.00000
     75     -33.0451      1.00000
     76     -33.0391      1.00000
     77     -33.0374      1.00000
     78     -33.0333      1.00000
     79     -33.0295      1.00000
     80     -33.0272      1.00000
     81     -33.0227      1.00000
     82     -33.0225      1.00000
     83     -33.0144      1.00000
     84     -33.0110      1.00000
     85     -33.0073      1.00000
     86     -32.9993      1.00000
     87     -32.9973      1.00000
     88     -32.9923      1.00000
     89     -32.9915      1.00000
     90     -32.9871      1.00000
     91     -32.9781      1.00000
     92     -32.9707      1.00000
     93     -32.9664      1.00000
     94     -32.9595      1.00000
     95     -32.9572      1.00000
     96     -32.9481      1.00000
     97     -32.9479      1.00000
     98     -32.9432      1.00000
     99     -32.9418      1.00000
    100     -32.9356      1.00000
    101     -32.9302      1.00000
    102     -32.9231      1.00000
    103     -32.9179      1.00000
    104     -32.9150      1.00000
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    566      10.1972      0.00000
    567      10.2139      0.00000
    568      10.2280      0.00000
 Fermi energy:         2.3968079757

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.4901      1.00000
      2     -58.4799      1.00000
      3     -58.4666      1.00000
      4     -58.4656      1.00000
      5     -58.4607      1.00000
      6     -58.4565      1.00000
      7     -58.4447      1.00000
      8     -58.4444      1.00000
      9     -58.4434      1.00000
     10     -58.4381      1.00000
     11     -58.4358      1.00000
     12     -58.4314      1.00000
     13     -58.4302      1.00000
     14     -58.4148      1.00000
     15     -58.4137      1.00000
     16     -58.4121      1.00000
     17     -58.4101      1.00000
     18     -58.3987      1.00000
     19     -58.3939      1.00000
     20     -58.3932      1.00000
     21     -58.3923      1.00000
     22     -58.3898      1.00000
     23     -58.3649      1.00000
     24     -58.3633      1.00000
     25     -58.3394      1.00000
     26     -58.3334      1.00000
     27     -58.3283      1.00000
     28     -58.1264      1.00000
     29     -58.1237      1.00000
     30     -58.0981      1.00000
     31     -58.0894      1.00000
     32     -58.0691      1.00000
     33     -58.0589      1.00000
     34     -58.0306      1.00000
     35     -58.0302      1.00000
     36     -33.3131      1.00000
     37     -33.2904      1.00000
     38     -33.2787      1.00000
     39     -33.2608      1.00000
     40     -33.2577      1.00000
     41     -33.2553      1.00000
     42     -33.2337      1.00000
     43     -33.2292      1.00000
     44     -33.2098      1.00000
     45     -33.2087      1.00000
     46     -33.2051      1.00000
     47     -33.2035      1.00000
     48     -33.1996      1.00000
     49     -33.1915      1.00000
     50     -33.1842      1.00000
     51     -33.1705      1.00000
     52     -33.1640      1.00000
     53     -33.1599      1.00000
     54     -33.1497      1.00000
     55     -33.1399      1.00000
     56     -33.1327      1.00000
     57     -33.1224      1.00000
     58     -33.1181      1.00000
     59     -33.1162      1.00000
     60     -33.1131      1.00000
     61     -33.1086      1.00000
     62     -33.0985      1.00000
     63     -33.0919      1.00000
     64     -33.0907      1.00000
     65     -33.0860      1.00000
     66     -33.0829      1.00000
     67     -33.0720      1.00000
     68     -33.0695      1.00000
     69     -33.0694      1.00000
     70     -33.0646      1.00000
     71     -33.0639      1.00000
     72     -33.0522      1.00000
     73     -33.0509      1.00000
     74     -33.0488      1.00000
     75     -33.0451      1.00000
     76     -33.0391      1.00000
     77     -33.0374      1.00000
     78     -33.0333      1.00000
     79     -33.0295      1.00000
     80     -33.0272      1.00000
     81     -33.0227      1.00000
     82     -33.0225      1.00000
     83     -33.0145      1.00000
     84     -33.0110      1.00000
     85     -33.0074      1.00000
     86     -32.9993      1.00000
     87     -32.9973      1.00000
     88     -32.9922      1.00000
     89     -32.9916      1.00000
     90     -32.9871      1.00000
     91     -32.9781      1.00000
     92     -32.9707      1.00000
     93     -32.9664      1.00000
     94     -32.9595      1.00000
     95     -32.9572      1.00000
     96     -32.9481      1.00000
     97     -32.9479      1.00000
     98     -32.9432      1.00000
     99     -32.9418      1.00000
    100     -32.9356      1.00000
    101     -32.9302      1.00000
    102     -32.9231      1.00000
    103     -32.9179      1.00000
    104     -32.9150      1.00000
    105     -32.9130      1.00000
    106     -32.9046      1.00000
    107     -32.9032      1.00000
    108     -32.9000      1.00000
    109     -32.8884      1.00000
    110     -32.8866      1.00000
    111     -32.8840      1.00000
    112     -32.8807      1.00000
    113     -32.8778      1.00000
    114     -32.8693      1.00000
    115     -32.8638      1.00000
    116     -32.8580      1.00000
    117     -32.8563      1.00000
    118     -32.8492      1.00000
    119     -32.8442      1.00000
    120     -32.8182      1.00000
    121     -32.7913      1.00000
    122     -32.7713      1.00000
    123     -32.7691      1.00000
    124     -32.7644      1.00000
    125     -32.7158      1.00000
    126     -32.7137      1.00000
    127     -32.7003      1.00000
    128     -32.6930      1.00000
    129     -32.6919      1.00000
    130     -32.6833      1.00000
    131     -32.6779      1.00000
    132     -32.6746      1.00000
    133     -32.6712      1.00000
    134     -32.6625      1.00000
    135     -32.6373      1.00000
    136     -32.6309      1.00000
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    138     -32.6013      1.00000
    139     -32.5703      1.00000
    140     -32.5639      1.00000
    141     -26.5801      1.00000
    142     -17.1675      1.00000
    143     -16.8088      1.00000
    144     -16.7990      1.00000
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    146     -16.7018      1.00000
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    150     -16.5000      1.00000
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    152     -16.4273      1.00000
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    155     -16.2200      1.00000
    156     -16.1221      1.00000
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    160     -15.9695      1.00000
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    210     -15.0719      1.00000
    211     -15.0432      1.00000
    212     -13.2825      1.00000
    213      -6.4733      1.00000
    214      -6.1014      1.00000
    215      -4.2989      1.00000
    216      -3.0490      1.00000
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    219      -2.9839      1.00000
    220      -2.9779      1.00000
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    224      -2.9229      1.00000
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    228      -2.8484      1.00000
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    231      -2.8019      1.00000
    232      -2.7697      1.00000
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    234      -2.7314      1.00000
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    236      -2.5131      1.00000
    237      -2.5010      1.00000
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    239      -2.3733      1.00000
    240      -2.3698      1.00000
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    263      -1.7815      1.00000
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    266      -1.7429      1.00000
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    270      -1.6635      1.00000
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    272      -1.6408      1.00000
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    274      -1.6082      1.00000
    275      -1.5949      1.00000
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    280      -1.4233      1.00000
    281      -1.4127      1.00000
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    283      -1.3543      1.00000
    284      -1.3190      1.00000
    285      -1.2959      1.00000
    286      -1.2917      1.00000
    287      -1.2609      1.00000
    288      -1.2552      1.00000
    289      -1.2304      1.00000
    290      -1.2234      1.00000
    291      -1.2165      1.00000
    292      -1.2111      1.00000
    293      -1.1826      1.00000
    294      -1.1741      1.00000
    295      -1.1553      1.00000
    296      -1.1471      1.00000
    297      -1.1279      1.00000
    298      -1.1256      1.00000
    299      -1.1087      1.00000
    300      -1.0999      1.00000
    301      -1.0825      1.00000
    302      -1.0781      1.00000
    303      -1.0630      1.00000
    304      -1.0550      1.00000
    305      -1.0378      1.00000
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    307      -1.0195      1.00000
    308      -0.9945      1.00000
    309      -0.9734      1.00000
    310      -0.9554      1.00000
    311      -0.9526      1.00000
    312      -0.9492      1.00000
    313      -0.9483      1.00000
    314      -0.9124      1.00000
    315      -0.9078      1.00000
    316      -0.8996      1.00000
    317      -0.8395      1.00000
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    319      -0.7973      1.00000
    320      -0.7552      1.00000
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    324      -0.5980      1.00000
    325      -0.5484      1.00000
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    327      -0.4908      1.00000
    328      -0.3455      1.00000
    329      -0.2861      1.00000
    330      -0.2362      1.00000
    331      -0.2195      1.00000
    332      -0.2015      1.00000
    333      -0.1667      1.00000
    334      -0.1357      1.00000
    335      -0.1251      1.00000
    336      -0.1023      1.00000
    337      -0.1010      1.00000
    338      -0.0851      1.00000
    339      -0.0670      1.00000
    340      -0.0465      1.00000
    341      -0.0403      1.00000
    342      -0.0341      1.00000
    343      -0.0264      1.00000
    344      -0.0157      1.00000
    345       0.0607      1.00000
    346       0.0721      1.00000
    347       0.1163      1.00000
    348       0.1421      1.00000
    349       0.1697      1.00000
    350       0.2878      1.00000
    351       0.3352      1.00000
    352       0.3536      1.00000
    353       0.3799      1.00000
    354       0.4026      1.00000
    355       0.4129      1.00000
    356       0.4453      1.00000
    357       0.4616      1.00000
    358       0.4900      1.00000
    359       0.4919      1.00000
    360       0.5384      1.00000
    361       0.5502      1.00000
    362       0.5595      1.00000
    363       0.5932      1.00000
    364       0.6288      1.00000
    365       0.6490      1.00000
    366       0.6671      1.00000
    367       0.6886      1.00000
    368       0.7168      1.00000
    369       0.7245      1.00000
    370       0.7487      1.00000
    371       0.7806      1.00000
    372       0.7999      1.00000
    373       0.8275      1.00000
    374       0.8447      1.00000
    375       0.9288      1.00000
    376       0.9350      1.00000
    377       0.9913      1.00000
    378       1.0336      1.00000
    379       1.0660      1.00000
    380       1.0769      1.00000
    381       1.0876      1.00000
    382       1.1344      1.00000
    383       1.1607      1.00000
    384       1.1834      1.00000
    385       1.1938      1.00000
    386       1.2211      1.00000
    387       1.2458      1.00000
    388       1.2642      1.00000
    389       1.2975      1.00000
    390       1.2984      1.00000
    391       1.3122      1.00000
    392       1.3241      1.00000
    393       1.3644      1.00000
    394       1.3701      1.00000
    395       1.3718      1.00000
    396       1.3913      1.00000
    397       1.3943      1.00000
    398       1.4003      1.00000
    399       1.4159      1.00000
    400       1.4231      1.00000
    401       1.4391      1.00000
    402       1.4453      1.00000
    403       1.4513      1.00000
    404       1.4857      1.00000
    405       1.5103      1.00000
    406       1.5462      1.00000
    407       1.5619      1.00000
    408       1.5913      1.00000
    409       1.6226      1.00000
    410       1.6482      1.00000
    411       1.6626      1.00000
    412       1.6779      1.00000
    413       1.7797      1.00000
    414       1.8630      1.00000
    415       1.9053      1.00000
    416       1.9424      1.00000
    417       1.9613      1.00000
    418       1.9755      1.00000
    419       1.9839      1.00000
    420       1.9900      1.00000
    421       2.0069      1.00000
    422       2.0261      1.00000
    423       2.0855      1.00000
    424       2.1318      1.00000
    425       2.1388      1.00000
    426       2.1581      1.00000
    427       5.0364      0.00000
    428       6.0197      0.00000
    429       6.3596      0.00000
    430       6.4568      0.00000
    431       6.7505      0.00000
    432       6.8925      0.00000
    433       6.9075      0.00000
    434       6.9260      0.00000
    435       6.9499      0.00000
    436       6.9594      0.00000
    437       6.9664      0.00000
    438       6.9770      0.00000
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    440       7.0577      0.00000
    441       7.0895      0.00000
    442       7.0946      0.00000
    443       7.1004      0.00000
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    462       7.3527      0.00000
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    475       7.5544      0.00000
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    479       7.6045      0.00000
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    493       7.8859      0.00000
    494       7.9107      0.00000
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    512       8.3792      0.00000
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    520       8.5047      0.00000
    521       8.5760      0.00000
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    525       8.6602      0.00000
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    527       8.8286      0.00000
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    529       8.8784      0.00000
    530       8.9020      0.00000
    531       8.9500      0.00000
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    536       9.1120      0.00000
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    538       9.1917      0.00000
    539       9.1946      0.00000
    540       9.2215      0.00000
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    546       9.4985      0.00000
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    555       9.9010      0.00000
    556       9.9193      0.00000
    557       9.9377      0.00000
    558       9.9632      0.00000
    559       9.9834      0.00000
    560      10.0124      0.00000
    561      10.0646      0.00000
    562      10.0674      0.00000
    563      10.0945      0.00000
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    565      10.1602      0.00000
    566      10.1971      0.00000
    567      10.2143      0.00000
    568      10.2283      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -4.839 -19.134   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.134   7.107   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.106   0.042  -0.005   7.509  -0.030   0.003
  0.009   0.003   0.042 -23.155  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.158   0.003   0.001   7.547
 -0.028   0.002   7.509  -0.030   0.003   6.412   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.395  -0.001
  0.001  -0.000   0.003   0.001   7.547  -0.001  -0.001   6.391
 -0.003  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.018  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.020   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.004   0.000
 -0.003  -0.002  -0.002  -0.001   0.017   0.001   0.000  -0.015
  0.025   0.022   0.032   0.023  -0.001  -0.014  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.001  -0.001  -0.002   0.000   0.001  -0.004
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.005   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.839 -19.133   0.022   0.009  -0.001  -0.028  -0.010   0.001
-19.133   7.106   0.013   0.003  -0.000   0.002   0.001  -0.000
  0.022   0.013 -23.105   0.042  -0.005   7.508  -0.030   0.003
  0.009   0.003   0.042 -23.154  -0.001  -0.030   7.544   0.001
 -0.001  -0.000  -0.005  -0.001 -23.157   0.003   0.001   7.546
 -0.028   0.002   7.508  -0.030   0.003   6.413   0.012  -0.001
 -0.010   0.001  -0.030   7.544   0.001   0.012   6.396  -0.001
  0.001  -0.000   0.003   0.001   7.546  -0.001  -0.001   6.391
 -0.002  -0.002  -0.002  -0.000   0.013   0.001   0.000  -0.012
  0.020   0.018   0.027   0.019  -0.000  -0.012  -0.015   0.000
 -0.005  -0.008  -0.021   0.002   0.001   0.012  -0.003  -0.000
 -0.001  -0.000  -0.000  -0.000  -0.002   0.000   0.000  -0.003
 -0.014  -0.009  -0.041  -0.014   0.000   0.023   0.005   0.000
 -0.003  -0.002  -0.002  -0.000   0.017   0.001   0.000  -0.015
  0.025   0.022   0.033   0.023  -0.000  -0.015  -0.018   0.000
 -0.006  -0.009  -0.025   0.003   0.001   0.015  -0.004  -0.000
 -0.001  -0.000  -0.000  -0.001  -0.002   0.000   0.001  -0.003
 -0.017  -0.010  -0.050  -0.017   0.000   0.029   0.006   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.134   0.001   0.000  -0.000  -0.001  -0.000   0.000  -0.003   0.038  -0.015  -0.001  -0.032   0.003  -0.034   0.014
 -0.134   1.565  -0.005  -0.001   0.000  -0.118  -0.012   0.003  -0.047   0.518  -0.294   0.009  -0.314   0.030  -0.323   0.193
  0.001  -0.005   1.964   0.000   0.000  -0.075   0.003  -0.000   0.005  -0.081   0.043   0.002   0.093  -0.005   0.071  -0.036
  0.000  -0.001   0.000   1.963  -0.000   0.003  -0.081  -0.000   0.002   0.001   0.018  -0.001   0.062  -0.002  -0.002  -0.016
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.082   0.020   0.002  -0.002   0.048  -0.003  -0.019  -0.002   0.002
 -0.001  -0.118  -0.075   0.003  -0.000   0.234   0.024  -0.002   0.030  -0.453   0.213   0.010   0.453  -0.019   0.290  -0.132
 -0.000  -0.012   0.003  -0.081  -0.000   0.024   0.192   0.001   0.010  -0.034   0.058  -0.005   0.301  -0.006   0.019  -0.035
  0.000   0.003  -0.000  -0.000  -0.082  -0.002   0.001   0.208   0.045   0.012  -0.010   0.312  -0.014  -0.035  -0.007   0.007
 -0.003  -0.047   0.005   0.002   0.020   0.030   0.010   0.045   3.163  -0.071   0.081   0.585   0.178  -1.888   0.042  -0.056
  0.038   0.518  -0.081   0.001   0.002  -0.453  -0.034   0.012  -0.071   4.298  -0.599  -0.052  -1.330   0.042  -2.674   0.373
 -0.015  -0.294   0.043   0.018  -0.002   0.213   0.058  -0.010   0.081  -0.599   8.543   0.055   0.522  -0.057   0.370  -5.564
 -0.001   0.009   0.002  -0.001   0.048   0.010  -0.005   0.312   0.585  -0.052   0.055   3.256   0.060  -0.373   0.031  -0.038
 -0.032  -0.314   0.093   0.062  -0.003   0.453   0.301  -0.014   0.178  -1.330   0.522   0.060  10.449  -0.121   0.865  -0.361
  0.003   0.030  -0.005  -0.002  -0.019  -0.019  -0.006  -0.035  -1.888   0.042  -0.057  -0.373  -0.121   1.132  -0.027   0.039
 -0.034  -0.323   0.071  -0.002  -0.002   0.290   0.019  -0.007   0.042  -2.674   0.370   0.031   0.865  -0.027   1.691  -0.243
  0.014   0.193  -0.036  -0.016   0.002  -0.132  -0.035   0.007  -0.056   0.373  -5.564  -0.038  -0.361   0.039  -0.243   3.666
  0.000  -0.007  -0.002   0.001  -0.045  -0.006   0.003  -0.208  -0.375   0.031  -0.038  -2.068  -0.040   0.242  -0.019   0.027
  0.027   0.198  -0.079  -0.055   0.003  -0.287  -0.208   0.009  -0.121   0.863  -0.363  -0.040  -6.926   0.084  -0.580   0.256
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.002  -0.001   0.000  -0.002  -0.001  -0.001   0.000
  0.000   0.002  -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.002   0.003  -0.001   0.001  -0.004  -0.001  -0.002   0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.000   0.001   0.000   0.000  -0.002  -0.004   0.001  -0.001   0.002   0.001   0.002  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.001   0.000  -0.000   0.001   0.001   0.000  -0.000
 -0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001  -0.002   0.000  -0.000   0.002   0.000   0.001  -0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.002  -0.000   0.000  -0.001  -0.000  -0.001  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.631  10.191
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.679  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.817 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 
    CHARGE:  cpu time    0.1187: real time    0.1187
    FORLOC:  cpu time    0.0325: real time    0.0325
    FORHF :  cpu time  114.2072: real time  115.2706
    FORNL :  cpu time    0.8222: real time    0.8227
    STRESS:  cpu time    2.5009: real time    2.5021
    FORCOR:  cpu time    0.3705: real time    0.8687
    FORHAR:  cpu time    0.0461: real time    0.0461
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3169.24323  3169.24323  3169.24323
  Ewald  -21476.51509-21477.68347-14971.81021   210.90876   312.37863   304.25102
  Hartree  7279.09720  7280.53147 11516.96427    88.78060   194.13650   189.81445
  E(xc)   -3311.04510 -3311.05120 -3309.94384     0.37569     0.23014     0.21979
  Local     -84.80688   -85.65850-10774.52950  -276.29695  -498.44795  -486.23400
  n-local -1039.52822 -1039.43040 -1036.42059    -2.49417    -2.46526    -2.47027
  augment  2306.35658  2306.30863  2302.12933    -1.31503     0.28912     0.28723
  Kinetic 15836.41547 15836.28498 15789.54057   -19.27773    -4.00310    -3.75027
  Fock    -2681.57811 -2681.40740 -2681.30120    -0.66550    -1.04755    -1.02767
  -------------------------------------------------------------------------------------
  Total      -2.36090    -2.86267     3.87205     0.01567     1.07052     1.09027
  in kB      -3.08071    -3.73547     5.05260     0.02045     1.39691     1.42268
  external pressure =       -0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     1227.83
      direct lattice vectors                 reciprocal lattice vectors
    11.321438000  0.000000000  0.000000000     0.088328002  0.000000000  0.000000000
     0.000000000 11.321438000  0.000000000     0.000000000  0.088328002  0.000000000
     0.000000000  0.000000000  9.579305000     0.000000000  0.000000000  0.104391707

  length of vectors
    11.321438000 11.321438000  9.579305000     0.088328002  0.088328002  0.104391707


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.113E+02 0.882E+02 -.388E+01   0.113E+02 -.890E+02 0.417E+01   0.908E-01 -.268E+01 -.538E+00   -.447E-03 -.289E-02 0.481E-03
   0.151E+02 -.192E+03 0.166E+02   -.153E+02 0.189E+03 -.181E+02   -.547E-01 -.205E+01 -.158E+01   -.762E-04 -.198E-02 0.261E-02
   0.191E+03 -.155E+02 -.178E+02   -.188E+03 0.156E+02 0.193E+02   0.202E+01 0.428E-01 0.155E+01   -.585E-02 0.196E-03 -.590E-02
   0.310E+02 0.533E+02 0.207E+01   -.311E+02 -.533E+02 -.205E+01   0.620E-01 -.676E-02 0.105E+00   0.227E-02 0.221E-02 -.240E-03
   0.443E+02 -.447E+02 0.538E+00   -.441E+02 0.444E+02 -.554E+00   0.332E+00 -.285E+00 0.377E-01   0.216E-02 0.323E-03 -.246E-02
   -.894E+02 0.105E+02 0.216E+01   0.902E+02 -.105E+02 -.257E+01   0.259E+01 -.384E-01 0.489E+00   -.504E-02 0.444E-02 -.229E-02
   -.176E+02 0.157E+02 0.844E+00   0.179E+02 -.160E+02 -.832E+00   0.300E+00 -.300E+00 0.375E-01   0.378E-03 0.258E-02 -.863E-03
   -.527E+02 -.303E+02 -.111E+01   0.527E+02 0.304E+02 0.107E+01   0.456E-01 0.190E-01 -.516E-01   0.117E-02 -.117E-02 -.255E-02
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 -----------------------------------------------------------------------------------------------
   0.274E+02 -.277E+02 -.495E+00   -.426E-13 -.167E-12 -.111E-11   -.108E+02 0.110E+02 0.802E-01   -.939E-02 -.800E-02 0.739E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.02285      5.49242      2.37738        -0.001856     -0.000112     -0.001648
      0.01307      9.19717      2.42635         0.003954      0.001488     -0.001112
      4.03677      1.89533      2.34680         0.000728      0.002122     -0.000774
      3.79121      5.65530      2.39348         0.003088     -0.003675     -0.001591
      3.79959      9.43260      2.38982        -0.000905      0.002790      0.000232
      7.73415      1.89208      2.39618         0.001000     -0.000252     -0.002110
      7.58526      5.64899      2.39137        -0.002204     -0.000766      0.000337
      7.57829      9.44526      2.38653        -0.001516      0.001228     -0.002268
     11.27843      0.04094      9.31503        -0.000209      0.003314     -0.002631
     11.29904      3.59749      0.06792        -0.002059     -0.000056      0.000776
     -0.01418      7.46393     -0.01352         0.001105     -0.006366     -0.000082
      3.77741     -0.00112     -0.00740         0.000063     -0.000185      0.001050
      3.76932      3.77601      9.56061         0.000775     -0.000260     -0.000885
      3.78432      7.55045      0.00387         0.000495      0.000560     -0.001027
      7.53291      0.00589      0.00118         0.000867     -0.003767     -0.002278
      7.56242      3.77143     -0.00992        -0.001569     -0.003154     -0.005032
      7.55087      7.55056      0.01102        -0.000926      0.003004     -0.000183
      1.95950     11.26628      7.17718        -0.001614     -0.001105      0.001526
      1.83510      3.87792      7.25357         0.004694     -0.002031     -0.000119
      1.89816      7.56417      7.21004        -0.000340      0.005964      0.000576
      5.66085      0.00947      7.14202        -0.001221     -0.000424     -0.000847
      5.64921      3.80028      7.19052         0.003230      0.003373      0.005447
      5.67625      7.55435      7.17977         0.000684     -0.003750      0.001959
      9.34605      0.06356      7.10238         0.001539      0.004836      0.002303
      9.43886      3.78087      7.17780        -0.001232      0.004874      0.000564
      9.42805      7.56986      7.16628        -0.002739      0.001992     -0.001023
      1.86932      1.94543      5.03870         0.004776      0.003417     -0.001741
      1.90732      5.69140      4.77587        -0.000001     -0.002347      0.004254
      1.90700      9.44658      4.78372         0.001858      0.004041      0.000517
      5.77558      1.91927      4.79120         0.002591     -0.001211      0.003040
      5.68389      5.67394      4.76900        -0.001608      0.001423      0.002462
      5.67815      9.43706      4.77268        -0.004161      0.002126      0.001850
      9.63696      1.92705      4.70520        -0.004395     -0.001054      0.001704
      9.46863      5.66220      4.78631         0.001651      0.002967     -0.001291
      9.45470      9.45856      4.79849         0.000276     -0.003660     -0.000755
     11.28923      1.79772      0.10339        -0.000506     -0.008703      0.002699
     -0.00912      5.70709      0.35832        -0.001301      0.001773     -0.003123
     -0.00860      9.65454      0.64346        -0.003188      0.002349      0.003354
      3.79235      1.88847      0.36712         0.000277     -0.000305     -0.000028
      3.78752      5.67294      0.41697        -0.001988      0.002631      0.001060
      3.82124      9.44204      0.41707        -0.003222     -0.000758      0.001153
      7.59856      1.89015      0.40432         0.001395     -0.003682      0.001428
      7.56429      5.67324      0.41126         0.002244      0.001176      0.002712
      7.52953      9.44239      0.41129         0.001481     -0.003254      0.000739
      0.51420      0.53713      2.30516        -0.000040     -0.004611      0.004754
      0.06464      3.78487      1.90373         0.002471      0.000749      0.004808
      0.01556      7.49582      2.00084         0.000049     -0.004011     -0.002294
      3.74638      0.02176      1.96506         0.001238     -0.000448      0.000898
      3.73416      3.75924      1.97642         0.000653     -0.001403     -0.000898
      3.76366      7.55882      1.98860         0.000495     -0.001605      0.000312
      7.56600      0.00312      1.96296         0.002148      0.000705     -0.000701
      7.58259      3.77980      1.97934         0.002360     -0.003123      0.002117
      7.58090      7.56023      1.98870        -0.001339     -0.002247      0.002123
      0.11520      1.93465      4.66067        -0.000756      0.003721      0.001904
      0.02229      5.62653      4.37417        -0.001105      0.000600      0.000828
      0.02016      9.43253      4.40999         0.001683      0.001101      0.000771
      3.56559      1.91455      4.12341         0.004678      0.000359     -0.003084
      3.79053      5.69735      4.36727        -0.002139      0.002622     -0.002245
      3.78793      9.40529      4.36048        -0.001989      0.000469     -0.000750
      7.52766      1.91708      4.42457        -0.003626      0.001351      0.000582
      7.55920      5.66006      4.36745         0.001128      0.001478      0.000422
      7.55815      9.44022      4.36116         0.000429      0.000055     -0.000144
      1.36105      1.37875      2.45255         0.003904      0.000044      0.005019
      1.90831      5.66044      2.81457         0.002344     -0.001120     -0.001050
      1.88646      9.48563      2.81148        -0.000213     -0.001352      0.001191
      5.73763      1.89184      2.78137        -0.001695     -0.000913      0.001036
      5.67228      5.65300      2.79016        -0.000596     -0.002653      0.000888
      5.67165      9.46574      2.78970         0.001616     -0.001129      0.001153
      9.44234      1.84313      2.87122         0.001153     -0.001013      0.001253
      9.45374      5.64468      2.79919        -0.000139     -0.001663      0.001688
      9.47172      9.50351      2.80024        -0.004637     -0.001238      0.000961
      1.95115     -0.00599      5.22871        -0.001113     -0.004093     -0.003028
      1.95443      3.83193      5.26621         0.001341      0.002443     -0.000108
      1.89428      7.55882      5.21213        -0.000180      0.002672     -0.002892
      5.60705      0.01789      5.16996         0.000701      0.002110     -0.001313
      5.60266      3.78499      5.18205         0.000630     -0.002698     -0.000862
      5.67379      7.55626      5.19233         0.000178     -0.000961      0.000557
      9.44127      0.02400      5.16547         0.000312     -0.000349     -0.003958
      9.43929      3.78912      5.19415        -0.001327      0.003260      0.000973
      9.45291      7.55610      5.18321         0.000022      0.002021     -0.000411
      1.95215      1.90265      6.86767         0.000138      0.000556      0.001868
      1.88202      5.70844      6.81241        -0.002292      0.001075     -0.000232
      1.92315      9.42682      6.78132        -0.002444     -0.001117     -0.003916
      5.64598      1.90529      6.74521         0.000603      0.002654     -0.002864
      5.68551      5.67195      6.75846        -0.002362      0.004221     -0.000340
      5.68269      9.44086      6.74952        -0.000048     -0.002392      0.002036
      9.43132      1.90282      6.79746         0.000241      0.004375      0.000538
      9.44168      5.68289      6.76232         0.000847     -0.001028     -0.000764
      9.40296      9.44354      6.73957        -0.001961     -0.000488     -0.001154
      1.90991     -0.04212      9.12825         0.002483     -0.000436     -0.002812
      1.88081      3.79128      9.19065         0.001325     -0.001993     -0.002330
      1.88841      7.62330      9.18549        -0.001360     -0.002619     -0.000747
      5.66704      0.01762      9.14306         0.002556     -0.003462     -0.000180
      5.66901      3.77920      9.17363         0.001009     -0.000286      0.001203
      5.67098      7.55844      9.16453        -0.003978     -0.002204      0.000516
      9.39344     11.27672      9.09082        -0.002835     -0.003328     -0.002087
      9.43549      3.79441      9.16170         0.000695      0.000330     -0.002524
      9.44220      7.62626      9.17442        -0.000761     -0.000792      0.001636
      0.00129     11.27227      7.48817         0.001494      0.001705     -0.000854
      0.00051      3.79712      7.55721        -0.001981     -0.000171     -0.002863
      0.00078      7.57974      7.61174        -0.002542      0.001304     -0.000566
      3.79900     11.30107      7.57425        -0.003876      0.001685     -0.001917
      3.78252      3.82355      7.61700        -0.000040     -0.000537     -0.001432
      3.78612      7.54357      7.60614         0.001713      0.002992     -0.000293
      7.51717      0.02289      7.54288         0.002555      0.002331     -0.001612
      7.54194      3.78457      7.59465         0.003988      0.002393     -0.000765
      7.55581      7.54254      7.59892        -0.001814     -0.000470      0.000760
 -----------------------------------------------------------------------------------
    total drift:                               -0.015800     -0.082742     -0.115163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1176.28458753 eV

  energy  without entropy=    -1176.28458753  energy(sigma->0) =    -1176.28458753
 
 d Force = 0.2992685E-04[ 0.233E-04, 0.365E-04]  d Energy = 0.2881231E-04 0.111E-05
 d Force =-0.1831154E-01[-0.184E-01,-0.182E-01]  d Ewald  =-0.1831320E-01 0.165E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    2.7824: real time    2.7854


--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.000029  1 .order   -0.000030   -0.000037   -0.000023
  (g-gl).g = 0.317E-04      g.g   = 0.565E-04  gl.gl    = 0.796E-04
 g(Force)  = 0.565E-04   g(Stress)= 0.000E+00 ortho     = 0.102E-04
 gamma     =   0.39752
 trial     =   0.60355
 opt step  =   1.67059  (harmonic =   1.67059) maximal distance =0.00040432
 next E    = -1176.284609   (d E  =  -0.00005)


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time  305.6607: real time  323.4428
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.232   6.317   1.696  10.245
    2        2.255   6.327   1.792  10.373
    3        2.255   6.327   1.792  10.374
    4        2.229   6.319   1.615  10.164
    5        2.230   6.319   1.617  10.165
    6        2.232   6.317   1.696  10.245
    7        2.230   6.320   1.618  10.167
    8        2.229   6.319   1.615  10.163
    9        2.252   6.327   1.770  10.349
   10        2.235   6.315   1.674  10.224
   11        2.231   6.302   1.673  10.206
   12        2.230   6.320   1.626  10.177
   13        2.231   6.324   1.623  10.178
   14        2.229   6.318   1.618  10.166
   15        2.229   6.316   1.624  10.168
   16        2.230   6.319   1.618  10.166
   17        2.230   6.319   1.618  10.167
   18        2.235   6.336   1.659  10.231
   19        2.233   6.327   1.648  10.209
   20        2.233   6.327   1.631  10.191
   21        2.233   6.327   1.631  10.191
   22        2.228   6.314   1.618  10.160
   23        2.228   6.315   1.615  10.158
   24        2.233   6.327   1.648  10.208
   25        2.229   6.317   1.612  10.158
   26        2.228   6.314   1.617  10.159
   27        2.252   6.327   1.772  10.351
   28        2.229   6.316   1.624  10.170
   29        2.230   6.321   1.627  10.177
   30        2.231   6.302   1.679  10.212
   31        2.230   6.319   1.619  10.168
   32        2.229   6.319   1.618  10.166
   33        2.235   6.314   1.674  10.224
   34        2.230   6.319   1.618  10.166
   35        2.231   6.324   1.623  10.178
   36        1.588   3.535   0.000   5.123
   37        1.580   3.528   0.000   5.108
   38        1.575   3.528   0.000   5.104
   39        1.576   3.554   0.000   5.130
   40        1.576   3.551   0.000   5.127
   41        1.577   3.553   0.000   5.129
   42        1.575   3.551   0.000   5.126
   43        1.576   3.550   0.000   5.126
   44        1.577   3.552   0.000   5.128
   45        1.619   3.345   0.000   4.964
   46        1.596   3.497   0.000   5.093
   47        1.583   3.563   0.000   5.147
   48        1.575   3.550   0.000   5.125
   49        1.574   3.550   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.576   3.554   0.000   5.130
   52        1.576   3.553   0.000   5.129
   53        1.576   3.548   0.000   5.124
   54        1.588   3.536   0.000   5.123
   55        1.575   3.552   0.000   5.127
   56        1.576   3.554   0.000   5.130
   57        1.576   3.528   0.000   5.104
   58        1.577   3.552   0.000   5.129
   59        1.577   3.553   0.000   5.130
   60        1.580   3.528   0.000   5.108
   61        1.576   3.550   0.000   5.126
   62        1.576   3.551   0.000   5.127
   63        1.619   3.342   0.000   4.962
   64        1.576   3.554   0.000   5.130
   65        1.575   3.550   0.000   5.124
   66        1.583   3.565   0.000   5.149
   67        1.576   3.549   0.000   5.124
   68        1.576   3.550   0.000   5.126
   69        1.596   3.497   0.000   5.094
   70        1.576   3.553   0.000   5.129
   71        1.574   3.550   0.000   5.124
   72        1.577   3.552   0.000   5.129
   73        1.578   3.557   0.000   5.135
   74        1.576   3.552   0.000   5.127
   75        1.575   3.546   0.000   5.121
   76        1.575   3.549   0.000   5.125
   77        1.576   3.551   0.000   5.128
   78        1.576   3.553   0.000   5.129
   79        1.576   3.554   0.000   5.130
   80        1.576   3.548   0.000   5.123
   81        1.580   3.547   0.000   5.126
   82        1.578   3.561   0.000   5.139
   83        1.579   3.566   0.000   5.145
   84        1.576   3.551   0.000   5.127
   85        1.576   3.552   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.577   3.549   0.000   5.126
   88        1.576   3.549   0.000   5.124
   89        1.577   3.552   0.000   5.129
   90        1.577   3.551   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.575   3.547   0.000   5.122
   93        1.575   3.551   0.000   5.127
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.578   3.557   0.000   5.135
   97        1.576   3.554   0.000   5.130
   98        1.575   3.549   0.000   5.124
   99        1.580   3.547   0.000   5.126
  100        1.577   3.549   0.000   5.127
  101        1.576   3.550   0.000   5.126
  102        1.579   3.566   0.000   5.145
  103        1.577   3.551   0.000   5.129
  104        1.576   3.551   0.000   5.127
  105        1.578   3.561   0.000   5.139
  106        1.576   3.549   0.000   5.125
  107        1.576   3.553   0.000   5.129
--------------------------------------------------
tot        191.832 476.296  57.817 725.945



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.001   0.002
    2        0.000   0.000   0.001   0.001
    3       -0.000  -0.000  -0.001  -0.001
    4       -0.000  -0.000  -0.000  -0.000
    5       -0.000   0.000  -0.000  -0.000
    6       -0.000  -0.000  -0.001  -0.001
    7       -0.000   0.000  -0.000  -0.000
    8        0.000   0.000   0.000   0.000
    9       -0.000  -0.000  -0.001  -0.001
   10       -0.000   0.000  -0.002  -0.002
   11       -0.000  -0.000  -0.000  -0.001
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000  -0.000  -0.000
   14       -0.000  -0.000  -0.000  -0.000
   15        0.000   0.000   0.000   0.000
   16        0.000  -0.000  -0.000  -0.000
   17        0.000   0.000   0.000   0.000
   18       -0.000   0.000  -0.000   0.000
   19        0.000  -0.000  -0.000  -0.000
   20       -0.000   0.000   0.000   0.000
   21        0.000  -0.000  -0.000  -0.000
   22       -0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24       -0.000   0.000   0.000   0.000
   25       -0.000   0.000  -0.000  -0.000
   26        0.000  -0.000  -0.000  -0.000
   27        0.000   0.000   0.001   0.001
   28       -0.000  -0.000  -0.000  -0.000
   29       -0.000  -0.000  -0.000  -0.000
   30        0.000   0.000   0.000   0.001
   31       -0.000  -0.000  -0.000  -0.000
   32        0.000   0.000   0.000   0.000
   33        0.000  -0.000   0.002   0.002
   34       -0.000   0.000   0.000   0.000
   35       -0.000  -0.000   0.000   0.000
   36        0.000   0.010   0.000   0.010
   37       -0.000   0.000   0.000   0.000
   38       -0.000  -0.007   0.000  -0.007
   39       -0.000  -0.001   0.000  -0.001
   40        0.000   0.000   0.000   0.000
   41       -0.000  -0.000   0.000  -0.000
   42       -0.000  -0.000   0.000  -0.000
   43       -0.000  -0.000   0.000  -0.000
   44       -0.000  -0.000   0.000  -0.000
   45       -0.000   0.008   0.000   0.008
   46        0.001   0.007   0.000   0.008
   47        0.000   0.001   0.000   0.001
   48       -0.000  -0.004   0.000  -0.004
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51       -0.000  -0.000   0.000  -0.000
   52        0.000  -0.000   0.000  -0.000
   53        0.000   0.000   0.000   0.000
   54       -0.000  -0.011   0.000  -0.011
   55        0.000   0.000   0.000   0.000
   56        0.000   0.001   0.000   0.001
   57        0.000   0.007   0.000   0.007
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000  -0.000   0.000  -0.000
   61        0.000   0.000   0.000   0.000
   62       -0.000  -0.000   0.000  -0.000
   63        0.000  -0.008   0.000  -0.008
   64        0.000   0.000   0.000   0.000
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67       -0.000  -0.000   0.000  -0.000
   68       -0.000  -0.000   0.000  -0.000
   69       -0.001  -0.007   0.000  -0.008
   70       -0.000   0.000   0.000   0.000
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.001   0.000   0.001
   73       -0.000   0.000   0.000   0.000
   74        0.000   0.000   0.000   0.000
   75       -0.000  -0.000   0.000  -0.000
   76        0.000   0.000   0.000   0.000
   77       -0.000   0.000   0.000   0.000
   78       -0.000  -0.000   0.000  -0.000
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81       -0.000  -0.000   0.000  -0.000
   82       -0.000   0.000   0.000   0.000
   83       -0.000  -0.000   0.000  -0.000
   84       -0.000  -0.000   0.000  -0.000
   85        0.000   0.000   0.000   0.000
   86        0.000   0.000   0.000   0.000
   87       -0.000  -0.000   0.000  -0.000
   88       -0.000  -0.000   0.000  -0.000
   89        0.000  -0.000   0.000  -0.000
   90        0.000  -0.001   0.000  -0.001
   91        0.000   0.000   0.000   0.000
   92        0.000   0.000   0.000   0.000
   93       -0.000  -0.000   0.000  -0.000
   94       -0.000  -0.000   0.000  -0.000
   95        0.000  -0.000   0.000  -0.000
   96        0.000  -0.000   0.000  -0.000
   97        0.000   0.000   0.000   0.000
   98       -0.000  -0.000   0.000  -0.000
   99        0.000   0.000   0.000   0.000
  100        0.000   0.000   0.000   0.000
  101        0.000   0.000   0.000   0.000
  102        0.000   0.000   0.000   0.000
  103        0.000   0.000   0.000   0.000
  104       -0.000  -0.000   0.000  -0.000
  105        0.000  -0.000   0.000  -0.000
  106       -0.000   0.000   0.000   0.000
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.000   0.000  -0.000   0.000
 

 total amount of memory used by VASP MPI-rank0    70002. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3336. kBytes
   fftplans  :       4176. kBytes
   grid      :      10924. kBytes
   one-center:        139. kBytes
   HF        :        129. kBytes
   wavefun   :       6143. kBytes
   fock_wrk  :      15155. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    54718.137
                            User time (sec):    54500.787
                          System time (sec):      217.351
                         Elapsed time (sec):    55786.667
  
                   Maximum memory used (kb):      603360.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2864596
                          Major page faults:           74
                 Voluntary context switches:       946653
